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iphreeqc/ex20b.out
David L Parkhurst bdccf21a99 More Delta_V in printout 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5935 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-21 18:00:45 +00:00

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Input file: ../examples/ex20b
Output file: ex20b.out
Database file: ../database/iso.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
SOLUTION_MASTER_SPECIES
ISOTOPES
ISOTOPE_RATIOS
ISOTOPE_ALPHAS
NAMED_EXPRESSIONS
CALCULATE_VALUES
CALCULATE_VALUES
SOLUTION_SPECIES
PHASES
------------------------------------
Reading input data for simulation 1.
------------------------------------
DATABASE ../database/iso.dat
TITLE Example 20b.--Isotope evolution.
PRINT
censor_species 1e-006
KNOBS
diagonal_scale
step_size 10
pe_step_size 5
SOLID_SOLUTION 1 With [14C]
Calcite
component Calcite 0
component CaCO2[18O](s) 0
component CaCO[18O]2(s) 0
component CaC[18O]3(s) 0
component Ca[13C]O3(s) 0
component Ca[13C]O2[18O](s) 0
component Ca[13C]O[18O]2(s) 0
component Ca[13C][18O]3(s) 0
component Ca[14C]O3(s) 0
component Ca[14C]O2[18O](s) 0
component Ca[14C]O[18O]2(s) 0
component Ca[14C][18O]3(s) 0
END
-----
TITLE
-----
Example 20b.--Isotope evolution.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
REACTION 1
Calcite 9.8283e-001
Ca[13C]O3(s) 1.1011e-002
CaCO2[18O](s) 6.0825e-003
Ca[13C]O2[18O](s) 6.8147e-005
CaCO[18O]2(s) 1.2548e-005
Ca[13C]O[18O]2(s) 1.4058e-007
CaC[18O]3(s) 8.6284e-009
Ca[13C][18O]3(s) 9.6671e-011
0.0005 mole
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
USER_PRINT
10 PRINT "Calcite added: ", GET(0) * RXN
USER_GRAPH 1 Example 20
-headings OPEN-Dissolved OPEN--Calcite
-chart_title "OXYGEN-18"
-axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL"
-axis_scale x_axis 0 0.05 a a
-axis_scale y_axis -10 30 a a
-start
10 PUT(GET(0) + 1, 0)
20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
-end
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
USER_GRAPH 2 Example 20
-headings OPEN-Dissolved OPEN-Calcite
-chart_title "CARBON-13"
-axis_titles "MARINE CALCITE REACTED, MOLES" "PERMIL"
-axis_scale x_axis 0 0.05 a a
-axis_scale y_axis -25 5.0 a a
-plot_csv ex20-c13.dat
-start
10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None
-end
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 5.
------------------------------------
USER_GRAPH 3 Example 20
-headings OPEN-Dissolved OPEN-Calcite
-chart_title "CARBON-14"
-axis_titles "MARINE CALCITE REACTED, MOLES" "PERCENT MODERN CARBON"
-axis_scale x_axis 0 0.05 a a
-axis_scale y_axis 0 100 a a
-plot_csv ex20-c14.dat
-start
10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None
-end
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 6.
------------------------------------
SOLUTION 1
pH 5 charge
pe 10
C 2 CO2(g) -1.0
[13C] -25 # permil
[14C] 100 # pmc
[18O] -5 # permil
SELECTED_OUTPUT
reset false
file ex20_open
USER_PUNCH
start
10 FOR i = 1 to 100
20 PUNCH EOL$ + "USE solution 1"
30 PUNCH EOL$ + "USE solid_solution 1"
40 PUNCH EOL$ + "USE reaction 1"
50 PUNCH EOL$ + "SAVE solution 1"
60 PUNCH EOL$ + "END"
70 NEXT i
end
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
----------------------------------User print-----------------------------------
Calcite added: 0
-----------------------------------Isotopes------------------------------------
Isotope Molality Moles Ratio Units
C 3.40658e-03 3.40658e-03
[13C] 3.71341e-05 3.71341e-05 -2.50000e+01 permil
[14C] 4.04942e-15 4.04942e-15 1.00000e+02 pmc
O 5.54026e+01 5.54026e+01
[18O] 1.10538e-01 1.10538e-01 -5.00000e+00 permil
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.444e-03 3.444e-03 Equilibrium with CO2(g)
----------------------------Description of solution----------------------------
pH = 4.410 Charge balance
pe = 10.000
Activity of water = 1.000
Ionic strength = 3.919e-05
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.451e-18
Total CO2 (mol/kg) = 3.444e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.451e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.110126e+02
Total O = 5.540264e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003
OH- 2.591e-10 2.573e-10 -9.586 -9.590 -0.003
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000
C(4) 3.444e-03
CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000
HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003
H(0) 2.144e-32
H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000
O(0) 7.256e-29
O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
CH4(g) -90.50* -93.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.00 -2.47 -1.47 CO2
H2(g) -28.82* -31.97 -3.15 H2 Delta_V -36.14 cm3/mol
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -25.55* -28.44 -2.89 O2 Delta_V 108.41 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 7.
------------------------------------
PRINT
selected_output false
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 8.
------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 8.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9991 permil
R(13C) 1.09391e-02 -21.569 permil
R(14C) 1.03804e-12 88.277 pmc
R(18O) H2O(l) 1.99517e-03 -5.0035 permil
R(18O) OH- 1.92120e-03 -41.89 permil
R(18O) H3O+ 2.04130e-03 18.004 permil
R(13C) CO2(aq) 1.09149e-02 -23.725 permil
R(14C) CO2(aq) 1.03345e-12 87.887 pmc
R(18O) CO2(aq) 2.07913e-03 36.87 permil
R(18O) HCO3- 1.99517e-03 -5.0035 permil
R(13C) HCO3- 1.10099e-02 -15.232 permil
R(14C) HCO3- 1.05151e-12 89.423 pmc
R(18O) CO3-2 1.99517e-03 -5.0035 permil
R(13C) CO3-2 1.09941e-02 -16.645 permil
R(14C) CO3-2 1.04849e-12 89.166 pmc
R(13C) CH4(aq) 1.09149e-02 -23.725 permil
R(14C) CH4(aq) 1.03345e-12 87.887 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -2.7747e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 0 0
Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 4.280e-05 4.267e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 3.912e-03 3.901e-03
Ca 5.014e-04 5.000e-04
----------------------------Description of solution----------------------------
pH = 5.864 Charge balance
pe = 0.250 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 1.495e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.003e-03
Total CO2 (mol/kg) = 3.912e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 3.322e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540414e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.426e-06 1.369e-06 -5.846 -5.864 -0.018
OH- 7.606e-09 7.283e-09 -8.119 -8.138 -0.019
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 8.991e-28
CH4 8.991e-28 8.994e-28 -27.046 -27.046 0.000
C(4) 3.912e-03
CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000
HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000
CaHCO3+ 5.242e-06 5.024e-06 -5.281 -5.299 -0.018
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075
CaCO3 2.261e-08 2.261e-08 -7.646 -7.646 0.000
C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
Ca 5.014e-04
Ca+2 4.961e-04 4.185e-04 -3.304 -3.378 -0.074
CaHCO3+ 5.242e-06 5.024e-06 -5.281 -5.299 -0.018
CaH[13C]O3+ 5.771e-08 5.532e-08 -7.239 -7.257 -0.018
CaCO3 2.261e-08 2.261e-08 -7.646 -7.646 0.000
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
H(0) 8.423e-16
H2 4.212e-16 4.213e-16 -15.376 -15.375 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.631 -61.631 0.000
O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000
[13C](-4) 9.814e-30
[13C]H4 9.814e-30 9.817e-30 -29.008 -29.008 0.000
[13C](4) 4.280e-05
[13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000
H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000
CaH[13C]O3+ 5.771e-08 5.532e-08 -7.239 -7.257 -0.018
H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
[13C]O3-2 4.202e-10 3.536e-10 -9.377 -9.451 -0.075
Ca[13C]O3 2.485e-10 2.486e-10 -9.605 -9.604 0.000
[13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000
CaH[13C]O2[18O]+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
CaH[13C]O[18O]O+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
CaH[13C][18O]O2+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
H[13C]O[18O]2- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
H[13C][18O]2O- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
H[13C][18O]O[18O]- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
[14C](-4) 9.292e-40
[14C]H4 9.292e-40 9.295e-40 -39.032 -39.032 0.000
[14C](4) 4.061e-15
[14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000
H[14C]O3- 1.033e-15 9.891e-16 -14.986 -15.005 -0.019
[14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000
CaH[14C]O3+ 5.512e-18 5.283e-18 -17.259 -17.277 -0.018
H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
[14C]O3-2 4.007e-20 3.372e-20 -19.397 -19.472 -0.075
Ca[14C]O3 2.370e-20 2.371e-20 -19.625 -19.625 0.000
[14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000
CaH[14C]O2[18O]+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
CaH[14C]O[18O]O+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
CaH[14C][18O]O2+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000
[18O]2 0.000e+00 0.000e+00 -67.031 -67.031 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.40* -9.90 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -26.15* -29.01 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.03 -4.50 -1.47 [13C]O2
[13C]O[18O](g) -5.41* -7.20 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.42* -19.92 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -36.17* -39.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.05 -14.52 -1.47 [14C]O2
[14C]O[18O](g) -15.44* -17.22 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -64.74* -67.03 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.43* -7.94 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -6.56* 1.15 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -4.35* 3.85 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -9.25* -1.55 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.58* -8.88 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.37* -6.18 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.27* -11.58 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3
CaCO2[18O](s) -4.60* 3.11 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -7.29* 0.41 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -2.39* -10.87 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -24.19* -27.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.07 -2.54 -1.47 CO2
CO[18O](g) -3.45* -5.24 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -12.23* -15.38 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -58.74* -61.63 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -61.44* -64.33 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 9.
------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 8.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 9.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9982 permil
R(13C) 1.09688e-02 -18.909 permil
R(14C) 9.21264e-13 78.346 pmc
R(18O) H2O(l) 1.99517e-03 -5.0019 permil
R(18O) OH- 1.92120e-03 -41.889 permil
R(18O) H3O+ 2.04131e-03 18.006 permil
R(18O) O2(aq) 1.99517e-03 -5.0019 permil
R(13C) CO2(aq) 1.09260e-02 -22.736 permil
R(14C) CO2(aq) 9.14074e-13 77.735 pmc
R(18O) CO2(aq) 2.07914e-03 36.872 permil
R(18O) HCO3- 1.99517e-03 -5.0019 permil
R(13C) HCO3- 1.10211e-02 -14.234 permil
R(14C) HCO3- 9.30048e-13 79.093 pmc
R(18O) CO3-2 1.99517e-03 -5.0019 permil
R(13C) CO3-2 1.10052e-02 -15.648 permil
R(14C) CO3-2 9.27381e-13 78.866 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -3.2818e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 4.835e-05 4.821e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 4.408e-03 4.396e-03
Ca 1.003e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.235 Charge balance
pe = 11.770 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 2.970e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 2.006e-03
Total CO2 (mol/kg) = 4.408e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 3.338e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540564e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 6.145e-07 5.816e-07 -6.211 -6.235 -0.024
OH- 1.821e-08 1.715e-08 -7.740 -7.766 -0.026
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.264 -122.263 0.000
C(4) 4.408e-03
CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000
HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026
CaHCO3+ 1.937e-05 1.827e-05 -4.713 -4.738 -0.025
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
CaCO3 1.935e-07 1.936e-07 -6.713 -6.713 0.000
CO3-2 1.879e-07 1.481e-07 -6.726 -6.829 -0.103
CaHCO2[18O]+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHCO[18O]O+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000
HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
Ca 1.003e-03
Ca+2 9.830e-04 7.783e-04 -3.007 -3.109 -0.101
CaHCO3+ 1.937e-05 1.827e-05 -4.713 -4.738 -0.025
CaH[13C]O3+ 2.135e-07 2.014e-07 -6.671 -6.696 -0.025
CaCO3 1.935e-07 1.936e-07 -6.713 -6.713 0.000
CaHCO2[18O]+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHCO[18O]O+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000
CaCO2[18O] 1.158e-09 1.159e-09 -8.936 -8.936 0.000
H(0) 1.384e-39
H2 6.920e-40 6.925e-40 -39.160 -39.160 0.000
O(0) 1.738e-14
O2 8.653e-15 8.659e-15 -14.063 -14.063 0.000
O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.225 -124.225 0.000
[13C](4) 4.835e-05
[13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000
H[13C]O3- 2.152e-05 2.028e-05 -4.667 -4.693 -0.026
CaH[13C]O3+ 2.135e-07 2.014e-07 -6.671 -6.696 -0.025
[13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000
H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000
[13C]O3-2 2.068e-09 1.630e-09 -8.684 -8.788 -0.103
CaH[13C]O2[18O]+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
CaH[13C]O[18O]O+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
CaH[13C][18O]O2+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
[13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000
H[13C]O[18O]2- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
H[13C][18O]2O- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
H[13C][18O]O[18O]- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.303 -134.302 0.000
[14C](4) 4.061e-15
[14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000
H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026
CaH[14C]O3+ 1.801e-17 1.699e-17 -16.744 -16.770 -0.025
[14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000
H[14C]O2[18O]- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
H[14C]O[18O]O- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
H[14C][18O]O2- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
Ca[14C]O3 1.794e-19 1.796e-19 -18.746 -18.746 0.000
[14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.103
CaH[14C]O2[18O]+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
CaH[14C]O[18O]O+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
CaH[14C][18O]O2+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
[14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000
H[14C]O[18O]2- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
H[14C][18O]2O- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
H[14C][18O]O[18O]- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
[18O](0) 3.460e-17
O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000
[18O]2 3.444e-20 3.447e-20 -19.463 -19.463 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.48* -9.98 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.36* -124.22 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.11 -4.58 -1.47 [13C]O2
[13C]O[18O](g) -5.49* -7.28 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.55* -20.06 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.44* -134.30 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.19 -14.66 -1.47 [14C]O2
[14C]O[18O](g) -15.57* -17.36 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.17* -19.46 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.51* -8.02 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -5.63* 2.08 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -3.42* 4.78 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -8.31* -0.62 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.70* -8.00 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.49* -5.30 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.39* -10.70 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3
CaCO2[18O](s) -3.67* 4.04 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -6.36* 1.34 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -1.46* -9.94 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.40* -122.26 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.15 -2.62 -1.47 CO2
CO[18O](g) -3.53* -5.32 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.01* -39.16 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.17* -14.06 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.87* -16.76 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 10.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 9.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 10.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9973 permil
R(13C) 1.09925e-02 -16.788 permil
R(14C) 8.28108e-13 70.424 pmc
R(18O) H2O(l) 1.99517e-03 -5.0002 permil
R(18O) OH- 1.92121e-03 -41.887 permil
R(18O) H3O+ 2.04131e-03 18.007 permil
R(13C) CO2(aq) 1.09348e-02 -21.949 permil
R(14C) CO2(aq) 8.19422e-13 69.685 pmc
R(18O) CO2(aq) 2.07914e-03 36.873 permil
R(18O) HCO3- 1.99517e-03 -5.0002 permil
R(13C) HCO3- 1.10299e-02 -13.44 permil
R(14C) HCO3- 8.33742e-13 70.903 pmc
R(18O) CO3-2 1.99517e-03 -5.0002 permil
R(13C) CO3-2 1.10141e-02 -14.856 permil
R(14C) CO3-2 8.31350e-13 70.7 pmc
R(13C) CH4(aq) 1.09348e-02 -21.949 permil
R(14C) CH4(aq) 8.19422e-13 69.685 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.9759e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 5.391e-05 5.375e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 4.904e-03 4.890e-03
Ca 1.504e-03 1.500e-03
----------------------------Description of solution----------------------------
pH = 6.503 Charge balance
pe = -1.122 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 4.428e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 3.009e-03
Total CO2 (mol/kg) = 4.904e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.293e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110126e+02
Total O = 5.540714e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028
OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.031
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.315e-22
CH4 4.315e-22 4.320e-22 -21.365 -21.365 0.000
C(4) 4.904e-03
HCO3- 2.915e-03 2.713e-03 -2.535 -2.566 -0.031
CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000
CaHCO3+ 4.104e-05 3.827e-05 -4.387 -4.417 -0.030
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000
HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
CaCO3 7.505e-07 7.513e-07 -6.125 -6.124 0.000
CO3-2 5.389e-07 4.047e-07 -6.269 -6.393 -0.124
CaHCO2[18O]+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHCO[18O]O+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000
Ca 1.504e-03
Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.121
CaHCO3+ 4.104e-05 3.827e-05 -4.387 -4.417 -0.030
CaCO3 7.505e-07 7.513e-07 -6.125 -6.124 0.000
CaH[13C]O3+ 4.526e-07 4.221e-07 -6.344 -6.375 -0.030
CaHCO2[18O]+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHCO[18O]O+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000
CaCO2[18O] 4.492e-09 4.497e-09 -8.348 -8.347 0.000
H(0) 2.457e-14
H2 1.229e-14 1.230e-14 -13.911 -13.910 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.562 -64.561 0.000
O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000
[13C](-4) 4.719e-24
[13C]H4 4.719e-24 4.724e-24 -23.326 -23.326 0.000
[13C](4) 5.391e-05
H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031
[13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000
CaH[13C]O3+ 4.526e-07 4.221e-07 -6.344 -6.375 -0.030
[13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000
H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000
[13C]O3-2 5.935e-09 4.457e-09 -8.227 -8.351 -0.124
CaH[13C]O2[18O]+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
CaH[13C]O[18O]O+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
CaH[13C][18O]O2+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
[13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000
[14C](-4) 3.536e-34
[14C]H4 3.536e-34 3.540e-34 -33.451 -33.451 0.000
[14C](4) 4.061e-15
H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031
[14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000
CaH[14C]O3+ 3.421e-17 3.191e-17 -16.466 -16.496 -0.030
[14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000
H[14C]O2[18O]- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
H[14C]O[18O]O- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
H[14C][18O]O2- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
Ca[14C]O3 6.239e-19 6.246e-19 -18.205 -18.204 0.000
[14C]O3-2 4.480e-19 3.364e-19 -18.349 -18.473 -0.124
CaH[14C]O2[18O]+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
CaH[14C]O[18O]O+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
CaH[14C][18O]O2+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
H[14C]O[18O]2- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
H[14C][18O]2O- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
H[14C][18O]O[18O]- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
[14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000
HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000
[18O]2 0.000e+00 0.000e+00 -69.962 -69.961 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.57* -10.08 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.47* -23.33 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.21 -4.68 -1.47 [13C]O2
[13C]O[18O](g) -5.59* -7.38 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.70* -20.20 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.59* -33.45 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.33 -14.80 -1.47 [14C]O2
[14C]O[18O](g) -15.72* -17.50 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.67* -69.96 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.61* -8.12 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -5.04* 2.67 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -2.83* 5.37 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -7.72* -0.03 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.16* -7.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.95* -4.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.85* -10.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3
CaCO2[18O](s) -3.08* 4.63 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -5.77* 1.93 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.87* -9.35 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.50* -21.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.25 -2.72 -1.47 CO2
CO[18O](g) -3.63* -5.42 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.76* -13.91 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.67* -64.56 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.37* -67.26 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 11.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 10.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 11.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9963 permil
R(13C) 1.10119e-02 -15.056 permil
R(14C) 7.52061e-13 63.957 pmc
R(18O) H2O(l) 1.99518e-03 -4.9985 permil
R(18O) OH- 1.92121e-03 -41.886 permil
R(18O) H3O+ 2.04131e-03 18.009 permil
R(13C) CO2(aq) 1.09420e-02 -21.306 permil
R(14C) CO2(aq) 7.42536e-13 63.147 pmc
R(18O) CO2(aq) 2.07914e-03 36.875 permil
R(18O) HCO3- 1.99518e-03 -4.9985 permil
R(13C) HCO3- 1.10372e-02 -12.791 permil
R(14C) HCO3- 7.55512e-13 64.25 pmc
R(18O) CO3-2 1.99518e-03 -4.9985 permil
R(13C) CO3-2 1.10214e-02 -14.208 permil
R(14C) CO3-2 7.53345e-13 64.066 pmc
R(13C) CH4(aq) 1.09420e-02 -21.306 permil
R(14C) CH4(aq) 7.42536e-13 63.147 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7687e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.3259e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 5.947e-05 5.929e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.106e-01
C 5.400e-03 5.384e-03
Ca 2.006e-03 2.000e-03
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = -1.450 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 5.871e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.012e-03
Total CO2 (mol/kg) = 5.400e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540863e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.913e-07 1.778e-07 -6.718 -6.750 -0.032
OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.420e-21
CH4 1.420e-21 1.422e-21 -20.848 -20.847 0.001
C(4) 5.400e-03
HCO3- 3.868e-03 3.566e-03 -2.413 -2.448 -0.035
CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001
CaHCO3+ 6.934e-05 6.406e-05 -4.159 -4.193 -0.034
HCO2[18O]- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HCO[18O]O- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HC[18O]O2- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001
CaCO3 2.217e-06 2.220e-06 -5.654 -5.654 0.001
CO3-2 1.300e-06 9.387e-07 -5.886 -6.027 -0.141
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001
CO2[18O]-2 7.781e-09 5.619e-09 -8.109 -8.250 -0.141
C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001
Ca 2.006e-03
Ca+2 1.933e-03 1.408e-03 -2.714 -2.851 -0.138
CaHCO3+ 6.934e-05 6.406e-05 -4.159 -4.193 -0.034
CaCO3 2.217e-06 2.220e-06 -5.654 -5.654 0.001
CaH[13C]O3+ 7.653e-07 7.071e-07 -6.116 -6.151 -0.034
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001
CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001
H(0) 3.562e-14
H2 1.781e-14 1.784e-14 -13.749 -13.749 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.885 -64.884 0.001
O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001
[13C](-4) 1.554e-23
[13C]H4 1.554e-23 1.556e-23 -22.808 -22.808 0.001
[13C](4) 5.947e-05
H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035
[13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001
CaH[13C]O3+ 7.653e-07 7.071e-07 -6.116 -6.151 -0.034
H[13C]O2[18O]- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
H[13C]O[18O]O- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
H[13C][18O]O2- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
[13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001
Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001
[13C]O3-2 1.433e-08 1.035e-08 -7.844 -7.985 -0.141
CaH[13C]O2[18O]+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
CaH[13C]O[18O]O+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
CaH[13C][18O]O2+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
H[13C]O[18O]2- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
H[13C][18O]2O- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
H[13C][18O]O[18O]- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
Ca[13C]O2[18O] 1.463e-10 1.465e-10 -9.835 -9.834 0.001
[13C]O2[18O]-2 8.576e-11 6.193e-11 -10.067 -10.208 -0.141
[13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001
[14C](-4) 1.055e-33
[14C]H4 1.055e-33 1.056e-33 -32.977 -32.976 0.001
[14C](4) 4.061e-15
H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035
[14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001
CaH[14C]O3+ 5.238e-17 4.840e-17 -16.281 -16.315 -0.034
H[14C]O2[18O]- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
H[14C]O[18O]O- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
H[14C][18O]O2- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
[14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001
Ca[14C]O3 1.670e-18 1.673e-18 -17.777 -17.777 0.001
[14C]O3-2 9.793e-19 7.072e-19 -18.009 -18.150 -0.141
CaH[14C]O2[18O]+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
CaH[14C]O[18O]O+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
CaH[14C][18O]O2+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
Ca[14C]O2[18O] 9.997e-21 1.001e-20 -20.000 -20.000 0.001
[14C]O2[18O]-2 5.862e-21 4.233e-21 -20.232 -20.373 -0.141
[14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HCO[18O]O- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HC[18O]O2- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001
[18O]2 0.000e+00 0.000e+00 -70.285 -70.284 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.70* -10.21 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.95* -22.81 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.34 -4.81 -1.47 [13C]O2
[13C]O[18O](g) -5.72* -7.51 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.87* -20.37 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.12* -32.98 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.50 -14.97 -1.47 [14C]O2
[14C]O[18O](g) -15.89* -17.67 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.99* -70.28 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.74* -8.24 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.57* 3.14 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -2.36* 5.84 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -7.25* 0.44 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.73* -7.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.52* -4.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.42* -9.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3
CaCO2[18O](s) -2.61* 5.10 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -5.30* 2.40 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.40* -8.88 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.99* -20.85 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.38 -2.84 -1.47 CO2
CO[18O](g) -3.76* -5.54 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.60* -13.75 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.99* -64.88 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.69* -67.58 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 12.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 11.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 12.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.63e-05
Calcite 5.54e-05 5.54e-05 9.83e-01
CaCO2[18O](s) 3.41e-07 3.41e-07 6.05e-03
CaCO[18O]2(s) 7.00e-10 7.00e-10 1.24e-05
CaC[18O]3(s) 4.79e-13 4.79e-13 8.50e-09
Ca[13C]O3(s) 6.13e-07 6.13e-07 1.09e-02
Ca[13C]O2[18O](s) 3.77e-09 3.77e-09 6.70e-05
Ca[13C]O[18O]2(s) 7.74e-12 7.74e-12 1.37e-07
Ca[13C][18O]3(s) 5.30e-15 5.30e-15 9.41e-11
Ca[14C]O3(s) 3.84e-17 3.84e-17 6.82e-13
Ca[14C]O2[18O](s) 2.36e-19 2.36e-19 4.20e-15
Ca[14C]O[18O]2(s) 4.85e-22 4.85e-22 8.62e-18
Ca[14C][18O]3(s) 3.32e-25 3.31e-25 5.90e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9955 permil
R(13C) 1.10276e-02 -13.648 permil
R(14C) 6.88761e-13 58.574 pmc
R(18O) H2O(l) 1.99518e-03 -4.997 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09487e-02 -20.706 permil
R(14C) CO2(aq) 6.78932e-13 57.738 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.997 permil
R(13C) HCO3- 1.10440e-02 -12.186 permil
R(14C) HCO3- 6.90796e-13 58.747 pmc
R(18O) CO3-2 1.99518e-03 -4.997 permil
R(13C) CO3-2 1.10281e-02 -13.604 permil
R(14C) CO3-2 6.88815e-13 58.578 pmc
R(13C) CH4(aq) 1.09487e-02 -20.706 permil
R(14C) CH4(aq) 6.78932e-13 57.738 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10658e-02 -10.23 permil
R(14C) Calcite 6.93536e-13 58.98 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.663e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.440e-05 6.422e-05
[14C] 4.023e-15 4.011e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.830 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.347e-20
CH4 1.347e-20 1.349e-20 -19.871 -19.870 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.936e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.936e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.097e-06 1.007e-06 -5.960 -5.997 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.840e-14
H2 3.420e-14 3.426e-14 -13.466 -13.465 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.452 -65.451 0.001
O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001
[13C](-4) 1.475e-22
[13C]H4 1.475e-22 1.477e-22 -21.831 -21.831 0.001
[13C](4) 6.440e-05
H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039
[13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001
CaH[13C]O3+ 1.097e-06 1.007e-06 -5.960 -5.997 -0.037
H[13C]O2[18O]- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
H[13C]O[18O]O- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
H[13C][18O]O2- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001
[13C]O[18O] 4.536e-08 4.543e-08 -7.343 -7.343 0.001
[13C]O3-2 3.087e-08 2.164e-08 -7.510 -7.665 -0.154
CaH[13C]O2[18O]+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
CaH[13C]O[18O]O+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
CaH[13C][18O]O2+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001
H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
[13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154
[14C](-4) 9.145e-33
[14C]H4 9.145e-33 9.160e-33 -32.039 -32.038 0.001
[14C](4) 4.023e-15
H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039
[14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001
CaH[14C]O3+ 6.863e-17 6.297e-17 -16.163 -16.201 -0.037
H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001
[14C]O[18O] 2.813e-18 2.817e-18 -17.551 -17.550 0.001
[14C]O3-2 1.928e-18 1.351e-18 -17.715 -17.869 -0.154
CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001
H[14C]O[18O]2- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
H[14C][18O]2O- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
H[14C][18O]O[18O]- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
[14C]O2[18O]-2 1.154e-20 8.089e-21 -19.938 -20.092 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.851 -67.850 0.001
[18O]2 0.000e+00 0.000e+00 -70.852 -70.851 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.97* -21.83 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.07* -20.57 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.18* -32.04 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.70 -15.17 -1.47 [14C]O2
[14C]O[18O](g) -16.08* -17.87 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.56* -70.85 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.38* -6.67 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.17* -3.97 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.06* -9.37 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.01* -19.87 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.32* -13.47 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.56* -65.45 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.26* -68.15 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 13.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 12.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 13.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.44e-06 5.44e-06 1.09e-02
Ca[13C]O2[18O](s) 3.35e-08 3.35e-08 6.70e-05
Ca[13C]O[18O]2(s) 6.88e-11 6.88e-11 1.38e-07
Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11
Ca[14C]O3(s) 3.14e-16 3.14e-16 6.28e-13
Ca[14C]O2[18O](s) 1.93e-18 1.93e-18 3.87e-15
Ca[14C]O[18O]2(s) 3.97e-21 3.97e-21 7.94e-18
Ca[14C][18O]3(s) 2.72e-24 2.71e-24 5.43e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9954 permil
R(13C) 1.10384e-02 -12.685 permil
R(14C) 6.34510e-13 53.96 pmc
R(18O) H2O(l) 1.99518e-03 -4.9969 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09594e-02 -19.75 permil
R(14C) CO2(aq) 6.25455e-13 53.19 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9969 permil
R(13C) HCO3- 1.10547e-02 -11.222 permil
R(14C) HCO3- 6.36385e-13 54.12 pmc
R(18O) CO3-2 1.99518e-03 -4.9969 permil
R(13C) CO3-2 1.10389e-02 -12.641 permil
R(14C) CO3-2 6.34559e-13 53.964 pmc
R(13C) CH4(aq) 1.09594e-02 -19.75 permil
R(14C) CH4(aq) 6.25455e-13 53.19 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10766e-02 -9.2638 permil
R(14C) Calcite 6.38908e-13 54.334 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7115e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.447e-05 6.428e-05
[14C] 3.706e-15 3.695e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.817 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.069e-20
CH4 1.069e-20 1.071e-20 -19.971 -19.970 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.098e-06 1.008e-06 -5.959 -5.997 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.456e-14
H2 3.228e-14 3.233e-14 -13.491 -13.490 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.402 -65.401 0.001
O[18O] 0.000e+00 0.000e+00 -67.801 -67.800 0.001
[13C](-4) 1.171e-22
[13C]H4 1.171e-22 1.173e-22 -21.931 -21.931 0.001
[13C](4) 6.447e-05
H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039
[13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001
CaH[13C]O3+ 1.098e-06 1.008e-06 -5.959 -5.997 -0.037
H[13C]O2[18O]- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
H[13C]O[18O]O- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
H[13C][18O]O2- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001
[13C]O[18O] 4.540e-08 4.548e-08 -7.343 -7.342 0.001
[13C]O3-2 3.090e-08 2.166e-08 -7.510 -7.664 -0.154
CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001
H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
[13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154
[14C](-4) 6.685e-33
[14C]H4 6.685e-33 6.696e-33 -32.175 -32.174 0.001
[14C](4) 3.706e-15
H[14C]O3- 2.993e-15 2.739e-15 -14.524 -14.562 -0.039
[14C]O2 6.231e-16 6.241e-16 -15.205 -15.205 0.001
CaH[14C]O3+ 6.323e-17 5.801e-17 -16.199 -16.237 -0.037
H[14C]O2[18O]- 5.972e-18 5.464e-18 -17.224 -17.262 -0.039
H[14C]O[18O]O- 5.972e-18 5.464e-18 -17.224 -17.262 -0.039
H[14C][18O]O2- 5.972e-18 5.464e-18 -17.224 -17.262 -0.039
Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001
[14C]O[18O] 2.591e-18 2.595e-18 -17.587 -17.586 0.001
[14C]O3-2 1.776e-18 1.245e-18 -17.751 -17.905 -0.154
CaH[14C]O2[18O]+ 1.262e-19 1.157e-19 -18.899 -18.937 -0.037
CaH[14C]O[18O]O+ 1.262e-19 1.157e-19 -18.899 -18.937 -0.037
CaH[14C][18O]O2+ 1.262e-19 1.157e-19 -18.899 -18.937 -0.037
Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001
H[14C]O[18O]2- 1.191e-20 1.090e-20 -19.924 -19.962 -0.039
H[14C][18O]2O- 1.191e-20 1.090e-20 -19.924 -19.962 -0.039
H[14C][18O]O[18O]- 1.191e-20 1.090e-20 -19.924 -19.962 -0.039
[14C]O2[18O]-2 1.063e-20 7.452e-21 -19.973 -20.128 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.801 -67.800 0.001
[18O]2 0.000e+00 0.000e+00 -70.802 -70.801 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.07* -21.93 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.10* -20.60 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.31* -32.17 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.74 -15.20 -1.47 [14C]O2
[14C]O[18O](g) -16.12* -17.90 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.51* -70.80 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.41* -6.71 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.20* -4.01 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.10* -9.41 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.11* -19.97 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.34* -13.49 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.51* -65.40 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.21* -68.10 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 14.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 13.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 14.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.45e-06 5.45e-06 1.09e-02
Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.71e-05
Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07
Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11
Ca[14C]O3(s) 2.89e-16 2.89e-16 5.79e-13
Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.56e-15
Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.31e-18
Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.00e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9952 permil
R(13C) 1.10483e-02 -11.798 permil
R(14C) 5.84531e-13 49.71 pmc
R(18O) H2O(l) 1.99518e-03 -4.9968 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09692e-02 -18.87 permil
R(14C) CO2(aq) 5.76189e-13 49 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9968 permil
R(13C) HCO3- 1.10647e-02 -10.334 permil
R(14C) HCO3- 5.86258e-13 49.857 pmc
R(18O) CO3-2 1.99518e-03 -4.9968 permil
R(13C) CO3-2 1.10488e-02 -11.754 permil
R(14C) CO3-2 5.84577e-13 49.714 pmc
R(13C) CH4(aq) 1.09692e-02 -18.87 permil
R(14C) CH4(aq) 5.76189e-13 49 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10866e-02 -8.3738 permil
R(14C) Calcite 5.88583e-13 50.054 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8384e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.452e-05 6.434e-05
[14C] 3.414e-15 3.404e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.780 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.411e-21
CH4 5.411e-21 5.420e-21 -20.267 -20.266 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.099e-06 1.009e-06 -5.959 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.446e-14
H2 2.723e-14 2.727e-14 -13.565 -13.564 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.254 -65.253 0.001
O[18O] 0.000e+00 0.000e+00 -67.653 -67.652 0.001
[13C](-4) 5.936e-23
[13C]H4 5.936e-23 5.946e-23 -22.227 -22.226 0.001
[13C](4) 6.452e-05
H[13C]O3- 5.204e-05 4.762e-05 -4.284 -4.322 -0.039
[13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001
CaH[13C]O3+ 1.099e-06 1.009e-06 -5.959 -5.996 -0.037
H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001
[13C]O[18O] 4.544e-08 4.552e-08 -7.343 -7.342 0.001
[13C]O3-2 3.093e-08 2.168e-08 -7.510 -7.664 -0.154
CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001
H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039
H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039
H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039
[13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154
[14C](-4) 3.118e-33
[14C]H4 3.118e-33 3.123e-33 -32.506 -32.505 0.001
[14C](4) 3.414e-15
H[14C]O3- 2.757e-15 2.523e-15 -14.560 -14.598 -0.039
[14C]O2 5.740e-16 5.750e-16 -15.241 -15.240 0.001
CaH[14C]O3+ 5.825e-17 5.344e-17 -16.235 -16.272 -0.037
H[14C]O2[18O]- 5.501e-18 5.034e-18 -17.260 -17.298 -0.039
H[14C]O[18O]O- 5.501e-18 5.034e-18 -17.260 -17.298 -0.039
H[14C][18O]O2- 5.501e-18 5.034e-18 -17.260 -17.298 -0.039
Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001
[14C]O[18O] 2.387e-18 2.391e-18 -17.622 -17.621 0.001
[14C]O3-2 1.636e-18 1.147e-18 -17.786 -17.940 -0.154
CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037
CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037
CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037
Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001
H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.960 -19.998 -0.039
H[14C][18O]2O- 1.098e-20 1.004e-20 -19.960 -19.998 -0.039
H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.960 -19.998 -0.039
[14C]O2[18O]-2 9.794e-21 6.865e-21 -20.009 -20.163 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.653 -67.652 0.001
[18O]2 0.000e+00 0.000e+00 -70.654 -70.653 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.37* -22.23 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.14* -20.64 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.65* -32.51 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.77 -15.24 -1.47 [14C]O2
[14C]O[18O](g) -16.15* -17.94 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.36* -70.65 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.45* -6.75 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.24* -4.05 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.14* -9.45 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.41* -20.27 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.41* -13.56 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.36* -65.25 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.06* -67.95 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 15.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 14.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 15.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.45e-06 5.45e-06 1.09e-02
Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05
Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07
Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.43e-11
Ca[14C]O3(s) 2.66e-16 2.66e-16 5.33e-13
Ca[14C]O2[18O](s) 1.64e-18 1.64e-18 3.28e-15
Ca[14C]O[18O]2(s) 3.37e-21 3.37e-21 6.74e-18
Ca[14C][18O]3(s) 2.30e-24 2.30e-24 4.61e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9951 permil
R(13C) 1.10574e-02 -10.981 permil
R(14C) 5.38489e-13 45.794 pmc
R(18O) H2O(l) 1.99518e-03 -4.9966 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09783e-02 -18.058 permil
R(14C) CO2(aq) 5.30804e-13 45.141 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9966 permil
R(13C) HCO3- 1.10738e-02 -9.5154 permil
R(14C) HCO3- 5.40080e-13 45.93 pmc
R(18O) CO3-2 1.99518e-03 -4.9966 permil
R(13C) CO3-2 1.10579e-02 -10.937 permil
R(14C) CO3-2 5.38531e-13 45.798 pmc
R(13C) CH4(aq) 1.09783e-02 -18.058 permil
R(14C) CH4(aq) 5.30804e-13 45.141 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.10957e-02 -7.5536 permil
R(14C) Calcite 5.42221e-13 46.112 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.458e-05 6.439e-05
[14C] 3.145e-15 3.136e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.682 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 8.857e-22
CH4 8.857e-22 8.872e-22 -21.053 -21.052 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.464e-14
H2 1.732e-14 1.735e-14 -13.761 -13.761 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.861 -64.860 0.001
O[18O] 0.000e+00 0.000e+00 -67.260 -67.259 0.001
[13C](-4) 9.724e-24
[13C]H4 9.724e-24 9.740e-24 -23.012 -23.011 0.001
[13C](4) 6.458e-05
H[13C]O3- 5.208e-05 4.766e-05 -4.283 -4.322 -0.039
[13C]O2 1.094e-05 1.095e-05 -4.961 -4.960 0.001
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037
H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039
H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039
H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039
Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001
[13C]O[18O] 4.548e-08 4.555e-08 -7.342 -7.341 0.001
[13C]O3-2 3.095e-08 2.169e-08 -7.509 -7.664 -0.154
CaH[13C]O2[18O]+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
CaH[13C]O[18O]O+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
CaH[13C][18O]O2+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001
H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
[13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.887 -0.154
[14C](-4) 4.701e-34
[14C]H4 4.701e-34 4.709e-34 -33.328 -33.327 0.001
[14C](4) 3.145e-15
H[14C]O3- 2.540e-15 2.324e-15 -14.595 -14.634 -0.039
[14C]O2 5.288e-16 5.297e-16 -15.277 -15.276 0.001
CaH[14C]O3+ 5.366e-17 4.923e-17 -16.270 -16.308 -0.037
H[14C]O2[18O]- 5.068e-18 4.637e-18 -17.295 -17.334 -0.039
H[14C]O[18O]O- 5.068e-18 4.637e-18 -17.295 -17.334 -0.039
H[14C][18O]O2- 5.068e-18 4.637e-18 -17.295 -17.334 -0.039
Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001
[14C]O[18O] 2.199e-18 2.202e-18 -17.658 -17.657 0.001
[14C]O3-2 1.507e-18 1.057e-18 -17.822 -17.976 -0.154
CaH[14C]O2[18O]+ 1.071e-19 9.822e-20 -18.970 -19.008 -0.037
CaH[14C]O[18O]O+ 1.071e-19 9.822e-20 -18.970 -19.008 -0.037
CaH[14C][18O]O2+ 1.071e-19 9.822e-20 -18.970 -19.008 -0.037
Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001
H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039
H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039
H[14C][18O]O[18O]- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039
[14C]O2[18O]-2 9.022e-21 6.324e-21 -20.045 -20.199 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.260 -67.259 0.001
[18O]2 0.000e+00 0.000e+00 -70.261 -70.260 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.15* -23.01 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.17* -20.68 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.47* -33.33 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.81 -15.28 -1.47 [14C]O2
[14C]O[18O](g) -16.19* -17.98 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.97* -70.26 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.48* -6.78 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.27* -4.08 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.17* -9.48 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.19* -21.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.61* -13.76 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.97* -64.86 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.67* -67.56 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 16.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 15.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 16.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02
Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05
Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07
Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.44e-11
Ca[14C]O3(s) 2.45e-16 2.45e-16 4.91e-13
Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.02e-15
Ca[14C]O[18O]2(s) 3.10e-21 3.10e-21 6.21e-18
Ca[14C][18O]3(s) 2.12e-24 2.12e-24 4.25e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.995 permil
R(13C) 1.10659e-02 -10.228 permil
R(14C) 4.96073e-13 42.187 pmc
R(18O) H2O(l) 1.99518e-03 -4.9965 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09867e-02 -17.31 permil
R(14C) CO2(aq) 4.88993e-13 41.585 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9965 permil
R(13C) HCO3- 1.10822e-02 -8.7612 permil
R(14C) HCO3- 4.97538e-13 42.312 pmc
R(18O) CO3-2 1.99518e-03 -4.9965 permil
R(13C) CO3-2 1.10663e-02 -10.184 permil
R(14C) CO3-2 4.96111e-13 42.19 pmc
R(13C) CH4(aq) 1.09867e-02 -17.31 permil
R(14C) CH4(aq) 4.88993e-13 41.585 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11042e-02 -6.7979 permil
R(14C) Calcite 4.99511e-13 42.48 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5538e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 0 0
Alpha 14C CH4(aq)/CO2(aq) 1 7.9936e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.462e-05 6.444e-05
[14C] 2.897e-15 2.889e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.793 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.871e-21
CH4 6.871e-21 6.882e-21 -20.163 -20.162 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.781e-14
H2 2.890e-14 2.895e-14 -13.539 -13.538 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.306 -65.305 0.001
O[18O] 0.000e+00 0.000e+00 -67.705 -67.704 0.001
[13C](-4) 7.549e-23
[13C]H4 7.549e-23 7.562e-23 -22.122 -22.121 0.001
[13C](4) 6.462e-05
H[13C]O3- 5.212e-05 4.769e-05 -4.283 -4.322 -0.039
[13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039
H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039
H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039
Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001
[13C]O[18O] 4.551e-08 4.559e-08 -7.342 -7.341 0.001
[13C]O3-2 3.097e-08 2.171e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037
CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037
CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037
Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001
H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039
H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039
H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039
[13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.154
[14C](-4) 3.360e-33
[14C]H4 3.360e-33 3.365e-33 -32.474 -32.473 0.001
[14C](4) 2.897e-15
H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039
[14C]O2 4.871e-16 4.879e-16 -15.312 -15.312 0.001
CaH[14C]O3+ 4.943e-17 4.535e-17 -16.306 -16.343 -0.037
H[14C]O2[18O]- 4.669e-18 4.272e-18 -17.331 -17.369 -0.039
H[14C]O[18O]O- 4.669e-18 4.272e-18 -17.331 -17.369 -0.039
H[14C][18O]O2- 4.669e-18 4.272e-18 -17.331 -17.369 -0.039
Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001
[14C]O[18O] 2.026e-18 2.029e-18 -17.693 -17.693 0.001
[14C]O3-2 1.389e-18 9.733e-19 -17.857 -18.012 -0.154
CaH[14C]O2[18O]+ 9.862e-20 9.048e-20 -19.006 -19.043 -0.037
CaH[14C]O[18O]O+ 9.862e-20 9.048e-20 -19.006 -19.043 -0.037
CaH[14C][18O]O2+ 9.862e-20 9.048e-20 -19.006 -19.043 -0.037
Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001
H[14C]O[18O]2- 9.315e-21 8.523e-21 -20.031 -20.069 -0.039
H[14C][18O]2O- 9.315e-21 8.523e-21 -20.031 -20.069 -0.039
H[14C][18O]O[18O]- 9.315e-21 8.523e-21 -20.031 -20.069 -0.039
[14C]O2[18O]-2 8.312e-21 5.826e-21 -20.080 -20.235 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.705 -67.704 0.001
[18O]2 0.000e+00 0.000e+00 -70.706 -70.705 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.26* -22.12 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.21* -20.71 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.61* -32.47 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.84 -15.31 -1.47 [14C]O2
[14C]O[18O](g) -16.22* -18.01 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.41* -70.71 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.52* -6.82 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.31* -4.12 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.21* -9.52 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.30* -20.16 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.39* -13.54 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.41* -65.31 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.11* -68.01 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 17.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 16.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 17.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02
Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.73e-05
Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07
Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.45e-11
Ca[14C]O3(s) 2.26e-16 2.26e-16 4.52e-13
Ca[14C]O2[18O](s) 1.39e-18 1.39e-18 2.79e-15
Ca[14C]O[18O]2(s) 2.86e-21 2.86e-21 5.72e-18
Ca[14C][18O]3(s) 1.96e-24 1.95e-24 3.91e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9948 permil
R(13C) 1.10736e-02 -9.5336 permil
R(14C) 4.56997e-13 38.864 pmc
R(18O) H2O(l) 1.99518e-03 -4.9964 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09944e-02 -16.621 permil
R(14C) CO2(aq) 4.50475e-13 38.309 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9964 permil
R(13C) HCO3- 1.10900e-02 -8.0661 permil
R(14C) HCO3- 4.58348e-13 38.979 pmc
R(18O) CO3-2 1.99518e-03 -4.9964 permil
R(13C) CO3-2 1.10741e-02 -9.4896 permil
R(14C) CO3-2 4.57033e-13 38.867 pmc
R(13C) CH4(aq) 1.09944e-02 -16.621 permil
R(14C) CH4(aq) 4.50475e-13 38.309 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11120e-02 -6.1014 permil
R(14C) Calcite 4.60165e-13 39.133 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7741e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.467e-05 6.448e-05
[14C] 2.669e-15 2.661e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.602 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.017e-22
CH4 2.017e-22 2.021e-22 -21.695 -21.695 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.393e-14
H2 1.196e-14 1.198e-14 -13.922 -13.921 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.540 -64.539 0.001
O[18O] 0.000e+00 0.000e+00 -66.939 -66.938 0.001
[13C](-4) 2.218e-24
[13C]H4 2.218e-24 2.222e-24 -23.654 -23.653 0.001
[13C](4) 6.467e-05
H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039
[13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001
[13C]O[18O] 4.554e-08 4.562e-08 -7.342 -7.341 0.001
[13C]O3-2 3.100e-08 2.173e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
CaH[13C]O[18O]O+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
CaH[13C][18O]O2+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001
H[13C]O[18O]2- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
H[13C][18O]2O- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
[13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154
[14C](-4) 9.088e-35
[14C]H4 9.088e-35 9.103e-35 -34.042 -34.041 0.001
[14C](4) 2.669e-15
H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039
[14C]O2 4.488e-16 4.495e-16 -15.348 -15.347 0.001
CaH[14C]O3+ 4.554e-17 4.178e-17 -16.342 -16.379 -0.037
H[14C]O2[18O]- 4.301e-18 3.935e-18 -17.366 -17.405 -0.039
H[14C]O[18O]O- 4.301e-18 3.935e-18 -17.366 -17.405 -0.039
H[14C][18O]O2- 4.301e-18 3.935e-18 -17.366 -17.405 -0.039
Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001
[14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001
[14C]O3-2 1.279e-18 8.966e-19 -17.893 -18.047 -0.154
CaH[14C]O2[18O]+ 9.085e-20 8.335e-20 -19.042 -19.079 -0.037
CaH[14C]O[18O]O+ 9.085e-20 8.335e-20 -19.042 -19.079 -0.037
CaH[14C][18O]O2+ 9.085e-20 8.335e-20 -19.042 -19.079 -0.037
Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001
H[14C]O[18O]2- 8.581e-21 7.852e-21 -20.066 -20.105 -0.039
H[14C][18O]2O- 8.581e-21 7.852e-21 -20.066 -20.105 -0.039
H[14C][18O]O[18O]- 8.581e-21 7.852e-21 -20.066 -20.105 -0.039
[14C]O2[18O]-2 7.657e-21 5.367e-21 -20.116 -20.270 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.939 -66.938 0.001
[18O]2 0.000e+00 0.000e+00 -69.940 -69.939 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.79* -23.65 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.24* -20.75 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.18* -34.04 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.88 -15.35 -1.47 [14C]O2
[14C]O[18O](g) -16.26* -18.05 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.65* -69.94 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.56* -6.85 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.34* -4.15 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.24* -9.55 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.83* -21.69 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.77* -13.92 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.65* -64.54 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.35* -67.24 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 18.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 17.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 18.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05
Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07
Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.45e-11
Ca[14C]O3(s) 2.08e-16 2.08e-16 4.17e-13
Ca[14C]O2[18O](s) 1.28e-18 1.28e-18 2.57e-15
Ca[14C]O[18O]2(s) 2.63e-21 2.63e-21 5.27e-18
Ca[14C][18O]3(s) 1.80e-24 1.80e-24 3.60e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9947 permil
R(13C) 1.10808e-02 -8.8941 permil
R(14C) 4.21000e-13 35.803 pmc
R(18O) H2O(l) 1.99518e-03 -4.9962 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9962 permil
R(13C) CO2(aq) 1.10015e-02 -15.986 permil
R(14C) CO2(aq) 4.14991e-13 35.292 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9962 permil
R(13C) HCO3- 1.10972e-02 -7.4256 permil
R(14C) HCO3- 4.22244e-13 35.908 pmc
R(18O) CO3-2 1.99518e-03 -4.9962 permil
R(13C) CO3-2 1.10813e-02 -8.8501 permil
R(14C) CO3-2 4.21033e-13 35.806 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11192e-02 -5.4597 permil
R(14C) Calcite 4.23918e-13 36.051 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7598e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.471e-05 6.452e-05
[14C] 2.459e-15 2.451e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.988 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 31
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.415 -122.414 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.103e-06 1.011e-06 -5.958 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.581e-39
H2 7.907e-40 7.920e-40 -39.102 -39.101 0.001
O(0) 1.327e-14
O2 6.608e-15 6.619e-15 -14.180 -14.179 0.001
O[18O] 2.637e-17 2.641e-17 -16.579 -16.578 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.373 -124.373 0.001
[13C](4) 6.471e-05
H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.103e-06 1.011e-06 -5.958 -5.995 -0.037
H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.557e-08 4.565e-08 -7.341 -7.341 0.001
[13C]O3-2 3.102e-08 2.174e-08 -7.508 -7.663 -0.154
CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.797 -134.796 0.001
[14C](4) 2.459e-15
H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039
[14C]O2 4.134e-16 4.141e-16 -15.384 -15.383 0.001
CaH[14C]O3+ 4.195e-17 3.849e-17 -16.377 -16.415 -0.037
H[14C]O2[18O]- 3.962e-18 3.625e-18 -17.402 -17.441 -0.039
H[14C]O[18O]O- 3.962e-18 3.625e-18 -17.402 -17.441 -0.039
H[14C][18O]O2- 3.962e-18 3.625e-18 -17.402 -17.441 -0.039
Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001
[14C]O[18O] 1.719e-18 1.722e-18 -17.765 -17.764 0.001
[14C]O3-2 1.178e-18 8.260e-19 -17.929 -18.083 -0.154
CaH[14C]O2[18O]+ 8.370e-20 7.679e-20 -19.077 -19.115 -0.037
CaH[14C]O[18O]O+ 8.370e-20 7.679e-20 -19.077 -19.115 -0.037
CaH[14C][18O]O2+ 8.370e-20 7.679e-20 -19.077 -19.115 -0.037
Ca[14C]O2[18O] 1.376e-20 1.378e-20 -19.861 -19.861 0.001
H[14C]O[18O]2- 7.905e-21 7.233e-21 -20.102 -20.141 -0.039
H[14C][18O]2O- 7.905e-21 7.233e-21 -20.102 -20.141 -0.039
H[14C][18O]O[18O]- 7.905e-21 7.233e-21 -20.102 -20.141 -0.039
[14C]O2[18O]-2 7.054e-21 4.944e-21 -20.152 -20.306 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 2.642e-17
O[18O] 2.637e-17 2.641e-17 -16.579 -16.578 0.001
[18O]2 2.630e-20 2.635e-20 -19.580 -19.579 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.51* -124.37 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.28* -20.78 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.94* -134.80 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.91 -15.38 -1.47 [14C]O2
[14C]O[18O](g) -16.30* -18.08 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.29* -19.58 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.59* -6.89 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.38* -4.19 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.28* -9.59 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.55* -122.41 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.95* -39.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.29* -14.18 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.99* -16.88 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 19.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 18.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 19.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05
Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07
Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11
Ca[14C]O3(s) 1.92e-16 1.92e-16 3.84e-13
Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.36e-15
Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.85e-18
Ca[14C][18O]3(s) 1.66e-24 1.66e-24 3.32e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9946 permil
R(13C) 1.10874e-02 -8.3047 permil
R(14C) 3.87837e-13 32.983 pmc
R(18O) H2O(l) 1.99518e-03 -4.9961 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9961 permil
R(13C) CO2(aq) 1.10080e-02 -15.401 permil
R(14C) CO2(aq) 3.82302e-13 32.512 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9961 permil
R(13C) HCO3- 1.11038e-02 -6.8355 permil
R(14C) HCO3- 3.88983e-13 33.08 pmc
R(18O) CO3-2 1.99518e-03 -4.9961 permil
R(13C) CO3-2 1.10878e-02 -8.2607 permil
R(14C) CO3-2 3.87868e-13 32.985 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11258e-02 -4.8683 permil
R(14C) Calcite 3.90526e-13 33.211 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2834e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5776e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.475e-05 6.456e-05
[14C] 2.265e-15 2.258e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.084 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.180 -123.179 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.018e-39
H2 5.089e-40 5.098e-40 -39.293 -39.293 0.001
O(0) 3.203e-14
O2 1.595e-14 1.598e-14 -13.797 -13.796 0.001
O[18O] 6.365e-17 6.376e-17 -16.196 -16.195 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.138 -125.138 0.001
[13C](4) 6.475e-05
H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039
[13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001
[13C]O3-2 3.103e-08 2.175e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.598 -135.597 0.001
[14C](4) 2.265e-15
H[14C]O3- 1.829e-15 1.674e-15 -14.738 -14.776 -0.039
[14C]O2 3.808e-16 3.815e-16 -15.419 -15.419 0.001
CaH[14C]O3+ 3.865e-17 3.545e-17 -16.413 -16.450 -0.037
H[14C]O2[18O]- 3.650e-18 3.340e-18 -17.438 -17.476 -0.039
H[14C]O[18O]O- 3.650e-18 3.340e-18 -17.438 -17.476 -0.039
H[14C][18O]O2- 3.650e-18 3.340e-18 -17.438 -17.476 -0.039
Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001
[14C]O[18O] 1.584e-18 1.586e-18 -17.800 -17.800 0.001
[14C]O3-2 1.086e-18 7.609e-19 -17.964 -18.119 -0.154
CaH[14C]O2[18O]+ 7.710e-20 7.074e-20 -19.113 -19.150 -0.037
CaH[14C]O[18O]O+ 7.710e-20 7.074e-20 -19.113 -19.150 -0.037
CaH[14C][18O]O2+ 7.710e-20 7.074e-20 -19.113 -19.150 -0.037
Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001
H[14C]O[18O]2- 7.283e-21 6.663e-21 -20.138 -20.176 -0.039
H[14C][18O]2O- 7.283e-21 6.663e-21 -20.138 -20.176 -0.039
H[14C][18O]O[18O]- 7.283e-21 6.663e-21 -20.138 -20.176 -0.039
[14C]O2[18O]-2 6.498e-21 4.555e-21 -20.187 -20.342 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 6.378e-17
O[18O] 6.365e-17 6.376e-17 -16.196 -16.195 0.001
[18O]2 6.350e-20 6.360e-20 -19.197 -19.197 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.28* -125.14 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.32* -20.82 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.74* -135.60 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.95 -15.42 -1.47 [14C]O2
[14C]O[18O](g) -16.33* -18.12 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.91* -19.20 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.63* -6.92 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.42* -4.22 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.31* -9.62 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.32* -123.18 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.14* -39.29 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.90* -13.80 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.60* -16.50 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 20.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 19.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 20.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05
Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11
Ca[14C]O3(s) 1.77e-16 1.77e-16 3.54e-13
Ca[14C]O2[18O](s) 1.09e-18 1.09e-18 2.18e-15
Ca[14C]O[18O]2(s) 2.23e-21 2.23e-21 4.47e-18
Ca[14C][18O]3(s) 1.53e-24 1.53e-24 3.06e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9944 permil
R(13C) 1.10934e-02 -7.7617 permil
R(14C) 3.57287e-13 30.384 pmc
R(18O) H2O(l) 1.99518e-03 -4.9959 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9959 permil
R(13C) CO2(aq) 1.10140e-02 -14.862 permil
R(14C) CO2(aq) 3.52188e-13 29.951 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9959 permil
R(13C) HCO3- 1.11099e-02 -6.2916 permil
R(14C) HCO3- 3.58343e-13 30.474 pmc
R(18O) CO3-2 1.99518e-03 -4.9959 permil
R(13C) CO3-2 1.10939e-02 -7.7177 permil
R(14C) CO3-2 3.57315e-13 30.387 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11319e-02 -4.3234 permil
R(14C) Calcite 3.59764e-13 30.595 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.25e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7133e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.478e-05 6.459e-05
[14C] 2.087e-15 2.080e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.103 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.336 -123.335 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.307e-40
H2 4.653e-40 4.661e-40 -39.332 -39.332 0.001
O(0) 3.831e-14
O2 1.908e-14 1.911e-14 -13.719 -13.719 0.001
O[18O] 7.614e-17 7.626e-17 -16.118 -16.118 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.294 -125.293 0.001
[13C](4) 6.478e-05
H[13C]O3- 5.225e-05 4.781e-05 -4.282 -4.320 -0.039
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037
H[13C]O2[18O]- 1.042e-07 9.539e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.042e-07 9.539e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.042e-07 9.539e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001
[13C]O3-2 3.105e-08 2.176e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.789 -135.788 0.001
[14C](4) 2.087e-15
H[14C]O3- 1.685e-15 1.542e-15 -14.773 -14.812 -0.039
[14C]O2 3.508e-16 3.514e-16 -15.455 -15.454 0.001
CaH[14C]O3+ 3.560e-17 3.266e-17 -16.449 -16.486 -0.037
H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039
H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039
H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039
Ca[14C]O3 1.951e-18 1.954e-18 -17.710 -17.709 0.001
[14C]O[18O] 1.459e-18 1.461e-18 -17.836 -17.835 0.001
[14C]O3-2 1.000e-18 7.010e-19 -18.000 -18.154 -0.154
CaH[14C]O2[18O]+ 7.103e-20 6.517e-20 -19.149 -19.186 -0.037
CaH[14C]O[18O]O+ 7.103e-20 6.517e-20 -19.149 -19.186 -0.037
CaH[14C][18O]O2+ 7.103e-20 6.517e-20 -19.149 -19.186 -0.037
Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001
H[14C]O[18O]2- 6.709e-21 6.139e-21 -20.173 -20.212 -0.039
H[14C][18O]2O- 6.709e-21 6.139e-21 -20.173 -20.212 -0.039
H[14C][18O]O[18O]- 6.709e-21 6.139e-21 -20.173 -20.212 -0.039
[14C]O2[18O]-2 5.986e-21 4.196e-21 -20.223 -20.377 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 7.629e-17
O[18O] 7.614e-17 7.626e-17 -16.118 -16.118 0.001
[18O]2 7.595e-20 7.608e-20 -19.119 -19.119 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.43* -125.29 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.35* -20.85 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.93* -135.79 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.99 -15.45 -1.47 [14C]O2
[14C]O[18O](g) -16.37* -18.15 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.83* -19.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.66* -6.96 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.45* -4.26 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.35* -9.66 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.48* -123.34 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.18* -39.33 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.83* -13.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.53* -16.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 21.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 20.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 21.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05
Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.47e-11
Ca[14C]O3(s) 1.63e-16 1.63e-16 3.26e-13
Ca[14C]O2[18O](s) 1.00e-18 1.00e-18 2.01e-15
Ca[14C]O[18O]2(s) 2.06e-21 2.06e-21 4.12e-18
Ca[14C][18O]3(s) 1.41e-24 1.41e-24 2.82e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9943 permil
R(13C) 1.10990e-02 -7.2613 permil
R(14C) 3.29143e-13 27.991 pmc
R(18O) H2O(l) 1.99518e-03 -4.9958 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9958 permil
R(13C) CO2(aq) 1.10196e-02 -14.365 permil
R(14C) CO2(aq) 3.24446e-13 27.592 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9958 permil
R(13C) HCO3- 1.11155e-02 -5.7904 permil
R(14C) HCO3- 3.30116e-13 28.074 pmc
R(18O) CO3-2 1.99518e-03 -4.9958 permil
R(13C) CO3-2 1.10995e-02 -7.2172 permil
R(14C) CO3-2 3.29169e-13 27.993 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11375e-02 -3.8212 permil
R(14C) Calcite 3.31425e-13 28.185 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2788e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6988e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.482e-05 6.463e-05
[14C] 1.922e-15 1.917e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.865 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.431 -121.431 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.786e-39
H2 1.393e-39 1.395e-39 -38.856 -38.855 0.001
O(0) 4.277e-15
O2 2.130e-15 2.133e-15 -14.672 -14.671 0.001
O[18O] 8.499e-18 8.513e-18 -17.071 -17.070 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.389 -123.388 0.001
[13C](4) 6.482e-05
H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.543e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.543e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.543e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001
[13C]O[18O] 4.565e-08 4.572e-08 -7.341 -7.340 0.001
[13C]O3-2 3.107e-08 2.177e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -133.920 -133.919 0.001
[14C](4) 1.922e-15
H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039
[14C]O2 3.232e-16 3.237e-16 -15.491 -15.490 0.001
CaH[14C]O3+ 3.280e-17 3.009e-17 -16.484 -16.522 -0.037
H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039
H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039
H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039
Ca[14C]O3 1.798e-18 1.800e-18 -17.745 -17.745 0.001
[14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001
[14C]O3-2 9.213e-19 6.458e-19 -18.036 -18.190 -0.154
CaH[14C]O2[18O]+ 6.543e-20 6.003e-20 -19.184 -19.222 -0.037
CaH[14C]O[18O]O+ 6.543e-20 6.003e-20 -19.184 -19.222 -0.037
CaH[14C][18O]O2+ 6.543e-20 6.003e-20 -19.184 -19.222 -0.037
Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.968 0.001
H[14C]O[18O]2- 6.180e-21 5.655e-21 -20.209 -20.248 -0.039
H[14C][18O]2O- 6.180e-21 5.655e-21 -20.209 -20.248 -0.039
H[14C][18O]O[18O]- 6.180e-21 5.655e-21 -20.209 -20.248 -0.039
[14C]O2[18O]-2 5.515e-21 3.865e-21 -20.258 -20.413 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 8.516e-18
O[18O] 8.499e-18 8.513e-18 -17.071 -17.070 0.001
[18O]2 8.478e-21 8.492e-21 -20.072 -20.071 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -120.53* -123.39 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.39* -20.89 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.06* -133.92 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.02 -15.49 -1.47 [14C]O2
[14C]O[18O](g) -16.40* -18.19 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.78* -20.07 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.70* -7.00 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.49* -4.30 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.39* -9.70 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -118.57* -121.43 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.71* -38.86 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.78* -14.67 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.48* -17.37 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 22.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 21.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 22.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05
Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.47e-11
Ca[14C]O3(s) 1.50e-16 1.50e-16 3.00e-13
Ca[14C]O2[18O](s) 9.24e-19 9.24e-19 1.85e-15
Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.79e-18
Ca[14C][18O]3(s) 1.30e-24 1.30e-24 2.60e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9941 permil
R(13C) 1.11042e-02 -6.8001 permil
R(14C) 3.03216e-13 25.786 pmc
R(18O) H2O(l) 1.99518e-03 -4.9957 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(13C) CO2(aq) 1.10247e-02 -13.908 permil
R(14C) CO2(aq) 2.98889e-13 25.418 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9957 permil
R(13C) HCO3- 1.11206e-02 -5.3286 permil
R(14C) HCO3- 3.04112e-13 25.862 pmc
R(18O) CO3-2 1.99518e-03 -4.9957 permil
R(13C) CO3-2 1.11047e-02 -6.7561 permil
R(14C) CO3-2 3.03240e-13 25.788 pmc
R(13C) CH4(aq) 1.10247e-02 -13.908 permil
R(14C) CH4(aq) 2.98889e-13 25.418 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11427e-02 -3.3585 permil
R(14C) Calcite 3.05318e-13 25.965 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5717e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.485e-05 6.466e-05
[14C] 1.771e-15 1.766e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.274 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.781e-25
CH4 4.781e-25 4.789e-25 -24.320 -24.320 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.280e-15
H2 2.640e-15 2.644e-15 -14.578 -14.578 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.227 -63.226 0.001
O[18O] 0.000e+00 0.000e+00 -65.626 -65.625 0.001
[13C](-4) 5.271e-27
[13C]H4 5.271e-27 5.279e-27 -26.278 -26.277 0.001
[13C](4) 6.485e-05
H[13C]O3- 5.230e-05 4.785e-05 -4.281 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001
[13C]O[18O] 4.567e-08 4.574e-08 -7.340 -7.340 0.001
[13C]O3-2 3.108e-08 2.178e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 1.429e-37
[14C]H4 1.429e-37 1.431e-37 -36.845 -36.844 0.001
[14C](4) 1.771e-15
H[14C]O3- 1.430e-15 1.309e-15 -14.845 -14.883 -0.039
[14C]O2 2.977e-16 2.982e-16 -15.526 -15.525 0.001
CaH[14C]O3+ 3.021e-17 2.772e-17 -16.520 -16.557 -0.037
H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039
H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039
H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039
Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001
[14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001
[14C]O3-2 8.487e-19 5.949e-19 -18.071 -18.226 -0.154
CaH[14C]O2[18O]+ 6.028e-20 5.530e-20 -19.220 -19.257 -0.037
CaH[14C]O[18O]O+ 6.028e-20 5.530e-20 -19.220 -19.257 -0.037
CaH[14C][18O]O2+ 6.028e-20 5.530e-20 -19.220 -19.257 -0.037
Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001
H[14C]O[18O]2- 5.693e-21 5.209e-21 -20.245 -20.283 -0.039
H[14C][18O]2O- 5.693e-21 5.209e-21 -20.245 -20.283 -0.039
H[14C][18O]O[18O]- 5.693e-21 5.209e-21 -20.245 -20.283 -0.039
[14C]O2[18O]-2 5.080e-21 3.561e-21 -20.294 -20.448 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.626 -65.625 0.001
[18O]2 0.000e+00 0.000e+00 -68.627 -68.626 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -23.42* -26.28 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.42* -20.93 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -33.98* -36.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.06 -15.53 -1.47 [14C]O2
[14C]O[18O](g) -16.44* -18.23 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -66.34* -68.63 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.73* -7.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.52* -4.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.42* -9.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -21.46* -24.32 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -11.43* -14.58 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -60.33* -63.23 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -63.03* -65.93 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 23.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 22.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 23.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05
Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11
Ca[14C]O3(s) 1.38e-16 1.38e-16 2.76e-13
Ca[14C]O2[18O](s) 8.51e-19 8.51e-19 1.70e-15
Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.49e-18
Ca[14C][18O]3(s) 1.20e-24 1.19e-24 2.39e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.994 permil
R(13C) 1.11089e-02 -6.3752 permil
R(14C) 2.79331e-13 23.755 pmc
R(18O) H2O(l) 1.99518e-03 -4.9955 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(13C) CO2(aq) 1.10294e-02 -13.486 permil
R(14C) CO2(aq) 2.75345e-13 23.416 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9955 permil
R(13C) HCO3- 1.11254e-02 -4.9031 permil
R(14C) HCO3- 2.80156e-13 23.825 pmc
R(18O) CO3-2 1.99518e-03 -4.9955 permil
R(13C) CO3-2 1.11094e-02 -6.3311 permil
R(14C) CO3-2 2.79353e-13 23.757 pmc
R(13C) CH4(aq) 1.10294e-02 -13.486 permil
R(14C) CH4(aq) 2.75345e-13 23.416 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11474e-02 -2.9321 permil
R(14C) Calcite 2.81267e-13 23.92 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6834e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.487e-05 6.468e-05
[14C] 1.631e-15 1.626e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.909 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 38
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.744e-20
CH4 5.744e-20 5.753e-20 -19.241 -19.240 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.829e-14
H2 4.915e-14 4.923e-14 -13.309 -13.308 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.767 -65.766 0.001
O[18O] 0.000e+00 0.000e+00 -68.166 -68.165 0.001
[13C](-4) 6.335e-22
[13C]H4 6.335e-22 6.345e-22 -21.198 -21.198 0.001
[13C](4) 6.487e-05
H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.339 0.001
[13C]O3-2 3.109e-08 2.179e-08 -7.507 -7.662 -0.154
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 1.581e-32
[14C]H4 1.581e-32 1.584e-32 -31.801 -31.800 0.001
[14C](4) 1.631e-15
H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039
[14C]O2 2.743e-16 2.747e-16 -15.562 -15.561 0.001
CaH[14C]O3+ 2.783e-17 2.553e-17 -16.555 -16.593 -0.037
H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039
H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039
H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039
Ca[14C]O3 1.525e-18 1.528e-18 -17.817 -17.816 0.001
[14C]O[18O] 1.141e-18 1.142e-18 -17.943 -17.942 0.001
[14C]O3-2 7.819e-19 5.480e-19 -18.107 -18.261 -0.154
CaH[14C]O2[18O]+ 5.553e-20 5.095e-20 -19.255 -19.293 -0.037
CaH[14C]O[18O]O+ 5.553e-20 5.095e-20 -19.255 -19.293 -0.037
CaH[14C][18O]O2+ 5.553e-20 5.095e-20 -19.255 -19.293 -0.037
Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001
H[14C]O[18O]2- 5.245e-21 4.799e-21 -20.280 -20.319 -0.039
H[14C][18O]2O- 5.245e-21 4.799e-21 -20.280 -20.319 -0.039
H[14C][18O]O[18O]- 5.245e-21 4.799e-21 -20.280 -20.319 -0.039
[14C]O2[18O]-2 4.680e-21 3.280e-21 -20.330 -20.484 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.166 -68.165 0.001
[18O]2 0.000e+00 0.000e+00 -71.167 -71.166 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.34* -21.20 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.46* -20.96 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.94* -31.80 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.09 -15.56 -1.47 [14C]O2
[14C]O[18O](g) -16.47* -18.26 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.88* -71.17 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.77* -7.07 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.56* -4.37 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.46* -9.77 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.38* -19.24 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.16* -13.31 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.87* -65.77 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.57* -68.47 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 24.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 23.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 24.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02
Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05
Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11
Ca[14C]O3(s) 1.27e-16 1.27e-16 2.55e-13
Ca[14C]O2[18O](s) 7.84e-19 7.84e-19 1.57e-15
Ca[14C]O[18O]2(s) 1.61e-21 1.61e-21 3.22e-18
Ca[14C][18O]3(s) 1.10e-24 1.10e-24 2.20e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9939 permil
R(13C) 1.11133e-02 -5.9837 permil
R(14C) 2.57327e-13 21.884 pmc
R(18O) H2O(l) 1.99518e-03 -4.9954 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(13C) CO2(aq) 1.10338e-02 -13.097 permil
R(14C) CO2(aq) 2.53655e-13 21.571 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9954 permil
R(13C) HCO3- 1.11298e-02 -4.5109 permil
R(14C) HCO3- 2.58088e-13 21.948 pmc
R(18O) CO3-2 1.99518e-03 -4.9954 permil
R(13C) CO3-2 1.11138e-02 -5.9395 permil
R(14C) CO3-2 2.57347e-13 21.885 pmc
R(13C) CH4(aq) 1.10338e-02 -13.097 permil
R(14C) CH4(aq) 2.53655e-13 21.571 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11518e-02 -2.5392 permil
R(14C) Calcite 2.59111e-13 22.035 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6902e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.490e-05 6.471e-05
[14C] 1.503e-15 1.498e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.001 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 31
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.137e-19
CH4 3.137e-19 3.142e-19 -18.503 -18.503 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.503e-13
H2 7.513e-14 7.526e-14 -13.124 -13.123 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.136 -66.135 0.001
O[18O] 0.000e+00 0.000e+00 -68.535 -68.534 0.001
[13C](-4) 3.461e-21
[13C]H4 3.461e-21 3.467e-21 -20.461 -20.460 0.001
[13C](4) 6.490e-05
H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001
[13C]O3-2 3.111e-08 2.180e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 7.957e-32
[14C]H4 7.957e-32 7.970e-32 -31.099 -31.099 0.001
[14C](4) 1.503e-15
H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039
[14C]O2 2.527e-16 2.531e-16 -15.597 -15.597 0.001
CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.628 -0.037
H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039
H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039
H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039
Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.852 0.001
[14C]O[18O] 1.051e-18 1.052e-18 -17.979 -17.978 0.001
[14C]O3-2 7.203e-19 5.049e-19 -18.143 -18.297 -0.154
CaH[14C]O2[18O]+ 5.116e-20 4.693e-20 -19.291 -19.329 -0.037
CaH[14C]O[18O]O+ 5.116e-20 4.693e-20 -19.291 -19.329 -0.037
CaH[14C][18O]O2+ 5.116e-20 4.693e-20 -19.291 -19.329 -0.037
Ca[14C]O2[18O] 8.412e-21 8.425e-21 -20.075 -20.074 0.001
H[14C]O[18O]2- 4.832e-21 4.421e-21 -20.316 -20.354 -0.039
H[14C][18O]2O- 4.832e-21 4.421e-21 -20.316 -20.354 -0.039
H[14C][18O]O[18O]- 4.832e-21 4.421e-21 -20.316 -20.354 -0.039
[14C]O2[18O]-2 4.311e-21 3.022e-21 -20.365 -20.520 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.535 -68.534 0.001
[18O]2 0.000e+00 0.000e+00 -71.536 -71.535 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.60* -20.46 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.49* -21.00 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.24* -31.10 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.13 -15.60 -1.47 [14C]O2
[14C]O[18O](g) -16.51* -18.30 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.24* -71.53 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.80* -7.10 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.59* -4.40 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.49* -9.80 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.64* -18.50 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.97* -13.12 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.24* -66.13 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.94* -68.83 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 25.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 24.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 25.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11
Ca[14C]O3(s) 1.17e-16 1.17e-16 2.35e-13
Ca[14C]O2[18O](s) 7.22e-19 7.22e-19 1.44e-15
Ca[14C]O[18O]2(s) 1.48e-21 1.48e-21 2.97e-18
Ca[14C][18O]3(s) 1.01e-24 1.01e-24 2.03e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9937 permil
R(13C) 1.11173e-02 -5.6229 permil
R(14C) 2.37057e-13 20.16 pmc
R(18O) H2O(l) 1.99518e-03 -4.9952 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10378e-02 -12.739 permil
R(14C) CO2(aq) 2.33674e-13 19.872 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9952 permil
R(13C) HCO3- 1.11338e-02 -4.1496 permil
R(14C) HCO3- 2.37757e-13 20.219 pmc
R(18O) CO3-2 1.99518e-03 -4.9952 permil
R(13C) CO3-2 1.11178e-02 -5.5787 permil
R(14C) CO3-2 2.37076e-13 20.161 pmc
R(13C) CH4(aq) 1.10378e-02 -12.739 permil
R(14C) CH4(aq) 2.33674e-13 19.872 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11559e-02 -2.1771 permil
R(14C) Calcite 2.38700e-13 20.3 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6593e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.492e-05 6.473e-05
[14C] 1.384e-15 1.380e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.017 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.260e-19
CH4 4.260e-19 4.267e-19 -18.371 -18.370 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.622e-13
H2 8.111e-14 8.124e-14 -13.091 -13.090 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.202 -66.201 0.001
O[18O] 0.000e+00 0.000e+00 -68.601 -68.600 0.001
[13C](-4) 4.703e-21
[13C]H4 4.703e-21 4.710e-21 -20.328 -20.327 0.001
[13C](4) 6.492e-05
H[13C]O3- 5.236e-05 4.791e-05 -4.281 -4.320 -0.039
[13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001
[13C]O3-2 3.112e-08 2.181e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 9.956e-32
[14C]H4 9.956e-32 9.972e-32 -31.002 -31.001 0.001
[14C](4) 1.384e-15
H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039
[14C]O2 2.328e-16 2.332e-16 -15.633 -15.632 0.001
CaH[14C]O3+ 2.362e-17 2.167e-17 -16.627 -16.664 -0.037
H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.652 -17.690 -0.039
H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.652 -17.690 -0.039
H[14C][18O]O2- 2.231e-18 2.041e-18 -17.652 -17.690 -0.039
Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001
[14C]O[18O] 9.679e-19 9.695e-19 -18.014 -18.013 0.001
[14C]O3-2 6.635e-19 4.651e-19 -18.178 -18.332 -0.154
CaH[14C]O2[18O]+ 4.713e-20 4.324e-20 -19.327 -19.364 -0.037
CaH[14C]O[18O]O+ 4.713e-20 4.324e-20 -19.327 -19.364 -0.037
CaH[14C][18O]O2+ 4.713e-20 4.324e-20 -19.327 -19.364 -0.037
Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001
H[14C]O[18O]2- 4.451e-21 4.073e-21 -20.352 -20.390 -0.039
H[14C][18O]2O- 4.451e-21 4.073e-21 -20.352 -20.390 -0.039
H[14C][18O]O[18O]- 4.451e-21 4.073e-21 -20.352 -20.390 -0.039
[14C]O2[18O]-2 3.972e-21 2.784e-21 -20.401 -20.555 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.601 -68.600 0.001
[18O]2 0.000e+00 0.000e+00 -71.602 -71.601 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.47* -20.33 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.53* -21.03 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.14* -31.00 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.16 -15.63 -1.47 [14C]O2
[14C]O[18O](g) -16.55* -18.33 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.31* -71.60 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.84* -7.14 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.63* -4.44 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.53* -9.84 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.51* -18.37 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.94* -13.09 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.31* -66.20 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.01* -68.90 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 26.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 25.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 26.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11
Ca[14C]O3(s) 1.08e-16 1.08e-16 2.16e-13
Ca[14C]O2[18O](s) 6.65e-19 6.65e-19 1.33e-15
Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.73e-18
Ca[14C][18O]3(s) 9.35e-25 9.34e-25 1.87e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9936 permil
R(13C) 1.11211e-02 -5.2904 permil
R(14C) 2.18383e-13 18.572 pmc
R(18O) H2O(l) 1.99518e-03 -4.9951 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10415e-02 -12.409 permil
R(14C) CO2(aq) 2.15267e-13 18.307 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9951 permil
R(13C) HCO3- 1.11375e-02 -3.8166 permil
R(14C) HCO3- 2.19029e-13 18.627 pmc
R(18O) CO3-2 1.99518e-03 -4.9951 permil
R(13C) CO3-2 1.11215e-02 -5.2462 permil
R(14C) CO3-2 2.18400e-13 18.573 pmc
R(13C) CH4(aq) 1.10415e-02 -12.409 permil
R(14C) CH4(aq) 2.15267e-13 18.307 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11596e-02 -1.8435 permil
R(14C) Calcite 2.19897e-13 18.701 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7553e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.2657e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.494e-05 6.475e-05
[14C] 1.275e-15 1.272e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.994 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.786e-19
CH4 2.786e-19 2.790e-19 -18.555 -18.554 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.459e-13
H2 7.293e-14 7.305e-14 -13.137 -13.136 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.110 -66.109 0.001
O[18O] 0.000e+00 0.000e+00 -68.509 -68.508 0.001
[13C](-4) 3.076e-21
[13C]H4 3.076e-21 3.081e-21 -20.512 -20.511 0.001
[13C](4) 6.494e-05
H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001
[13C]O3-2 3.113e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 5.997e-32
[14C]H4 5.997e-32 6.006e-32 -31.222 -31.221 0.001
[14C](4) 1.275e-15
H[14C]O3- 1.030e-15 9.425e-16 -14.987 -15.026 -0.039
[14C]O2 2.144e-16 2.148e-16 -15.669 -15.668 0.001
CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037
H[14C]O2[18O]- 2.055e-18 1.880e-18 -17.687 -17.726 -0.039
H[14C]O[18O]O- 2.055e-18 1.880e-18 -17.687 -17.726 -0.039
H[14C][18O]O2- 2.055e-18 1.880e-18 -17.687 -17.726 -0.039
Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001
[14C]O[18O] 8.917e-19 8.932e-19 -18.050 -18.049 0.001
[14C]O3-2 6.113e-19 4.284e-19 -18.214 -18.368 -0.154
CaH[14C]O2[18O]+ 4.341e-20 3.983e-20 -19.362 -19.400 -0.037
CaH[14C]O[18O]O+ 4.341e-20 3.983e-20 -19.362 -19.400 -0.037
CaH[14C][18O]O2+ 4.341e-20 3.983e-20 -19.362 -19.400 -0.037
Ca[14C]O2[18O] 7.138e-21 7.150e-21 -20.146 -20.146 0.001
H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039
H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039
H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039
[14C]O2[18O]-2 3.659e-21 2.564e-21 -20.437 -20.591 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.509 -68.508 0.001
[18O]2 0.000e+00 0.000e+00 -71.510 -71.509 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.65* -20.51 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.56* -21.07 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.36* -31.22 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.20 -15.67 -1.47 [14C]O2
[14C]O[18O](g) -16.58* -18.37 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.22* -71.51 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.88* -7.17 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.67* -4.47 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.56* -9.87 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.69* -18.55 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.99* -13.14 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.22* -66.11 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.92* -68.81 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 27.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 26.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 27.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07
Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11
Ca[14C]O3(s) 9.96e-17 9.96e-17 1.99e-13
Ca[14C]O2[18O](s) 6.13e-19 6.13e-19 1.23e-15
Ca[14C]O[18O]2(s) 1.26e-21 1.26e-21 2.52e-18
Ca[14C][18O]3(s) 8.61e-25 8.60e-25 1.72e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9934 permil
R(13C) 1.11245e-02 -4.984 permil
R(14C) 2.01181e-13 17.109 pmc
R(18O) H2O(l) 1.99518e-03 -4.995 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10449e-02 -12.104 permil
R(14C) CO2(aq) 1.98309e-13 16.865 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.995 permil
R(13C) HCO3- 1.11410e-02 -3.5098 permil
R(14C) HCO3- 2.01775e-13 17.159 pmc
R(18O) CO3-2 1.99518e-03 -4.995 permil
R(13C) CO3-2 1.11250e-02 -4.9398 permil
R(14C) CO3-2 2.01196e-13 17.11 pmc
R(13C) CH4(aq) 1.10449e-02 -12.104 permil
R(14C) CH4(aq) 1.98309e-13 16.865 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11630e-02 -1.5361 permil
R(14C) Calcite 2.02575e-13 17.227 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.766e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.496e-05 6.477e-05
[14C] 1.175e-15 1.171e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.990 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.560e-19
CH4 2.560e-19 2.564e-19 -18.592 -18.591 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.428e-13
H2 7.141e-14 7.153e-14 -13.146 -13.146 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.091 -66.091 0.001
O[18O] 0.000e+00 0.000e+00 -68.490 -68.490 0.001
[13C](-4) 2.828e-21
[13C]H4 2.828e-21 2.832e-21 -20.549 -20.548 0.001
[13C](4) 6.496e-05
H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001
[13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 5.077e-32
[14C]H4 5.077e-32 5.085e-32 -31.294 -31.294 0.001
[14C](4) 1.175e-15
H[14C]O3- 9.489e-16 8.683e-16 -15.023 -15.061 -0.039
[14C]O2 1.975e-16 1.979e-16 -15.704 -15.704 0.001
CaH[14C]O3+ 2.005e-17 1.839e-17 -16.698 -16.735 -0.037
H[14C]O2[18O]- 1.893e-18 1.732e-18 -17.723 -17.761 -0.039
H[14C]O[18O]O- 1.893e-18 1.732e-18 -17.723 -17.761 -0.039
H[14C][18O]O2- 1.893e-18 1.732e-18 -17.723 -17.761 -0.039
Ca[14C]O3 1.099e-18 1.100e-18 -17.959 -17.958 0.001
[14C]O[18O] 8.215e-19 8.228e-19 -18.085 -18.085 0.001
[14C]O3-2 5.631e-19 3.947e-19 -18.249 -18.404 -0.154
CaH[14C]O2[18O]+ 3.999e-20 3.669e-20 -19.398 -19.435 -0.037
CaH[14C]O[18O]O+ 3.999e-20 3.669e-20 -19.398 -19.435 -0.037
CaH[14C][18O]O2+ 3.999e-20 3.669e-20 -19.398 -19.435 -0.037
Ca[14C]O2[18O] 6.576e-21 6.587e-21 -20.182 -20.181 0.001
H[14C]O[18O]2- 3.777e-21 3.456e-21 -20.423 -20.461 -0.039
H[14C][18O]2O- 3.777e-21 3.456e-21 -20.423 -20.461 -0.039
H[14C][18O]O[18O]- 3.777e-21 3.456e-21 -20.423 -20.461 -0.039
[14C]O2[18O]-2 3.371e-21 2.362e-21 -20.472 -20.627 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.490 -68.490 0.001
[18O]2 0.000e+00 0.000e+00 -71.491 -71.491 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.69* -20.55 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.60* -21.10 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.43* -31.29 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.23 -15.70 -1.47 [14C]O2
[14C]O[18O](g) -16.62* -18.40 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.20* -71.49 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.91* -7.21 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.70* -4.51 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.60* -9.91 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.73* -18.59 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.00* -13.15 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.20* -66.09 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.90* -68.79 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 28.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 27.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 28.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11
Ca[14C]O3(s) 9.17e-17 9.17e-17 1.83e-13
Ca[14C]O2[18O](s) 5.65e-19 5.65e-19 1.13e-15
Ca[14C]O[18O]2(s) 1.16e-21 1.16e-21 2.32e-18
Ca[14C][18O]3(s) 7.93e-25 7.92e-25 1.59e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9933 permil
R(13C) 1.11276e-02 -4.7017 permil
R(14C) 1.85333e-13 15.761 pmc
R(18O) H2O(l) 1.99518e-03 -4.9948 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10480e-02 -11.824 permil
R(14C) CO2(aq) 1.82688e-13 15.536 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9948 permil
R(13C) HCO3- 1.11441e-02 -3.227 permil
R(14C) HCO3- 1.85880e-13 15.808 pmc
R(18O) CO3-2 1.99518e-03 -4.9948 permil
R(13C) CO3-2 1.11281e-02 -4.6575 permil
R(14C) CO3-2 1.85347e-13 15.762 pmc
R(13C) CH4(aq) 1.10480e-02 -11.824 permil
R(14C) CH4(aq) 1.82688e-13 15.536 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11662e-02 -1.2528 permil
R(14C) Calcite 1.86617e-13 15.87 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7015e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.881e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.498e-05 6.479e-05
[14C] 1.082e-15 1.079e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.060 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 9.282e-19
CH4 9.282e-19 9.298e-19 -18.032 -18.032 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.971e-13
H2 9.854e-14 9.870e-14 -13.006 -13.006 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.371 -66.370 0.001
O[18O] 0.000e+00 0.000e+00 -68.770 -68.769 0.001
[13C](-4) 1.026e-20
[13C]H4 1.026e-20 1.027e-20 -19.989 -19.988 0.001
[13C](4) 6.498e-05
H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154
[14C](-4) 1.696e-31
[14C]H4 1.696e-31 1.699e-31 -30.771 -30.770 0.001
[14C](4) 1.082e-15
H[14C]O3- 8.742e-16 7.999e-16 -15.058 -15.097 -0.039
[14C]O2 1.820e-16 1.823e-16 -15.740 -15.739 0.001
CaH[14C]O3+ 1.847e-17 1.694e-17 -16.734 -16.771 -0.037
H[14C]O2[18O]- 1.744e-18 1.596e-18 -17.758 -17.797 -0.039
H[14C]O[18O]O- 1.744e-18 1.596e-18 -17.758 -17.797 -0.039
H[14C][18O]O2- 1.744e-18 1.596e-18 -17.758 -17.797 -0.039
Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001
[14C]O[18O] 7.567e-19 7.580e-19 -18.121 -18.120 0.001
[14C]O3-2 5.188e-19 3.636e-19 -18.285 -18.439 -0.154
CaH[14C]O2[18O]+ 3.684e-20 3.380e-20 -19.434 -19.471 -0.037
CaH[14C]O[18O]O+ 3.684e-20 3.380e-20 -19.434 -19.471 -0.037
CaH[14C][18O]O2+ 3.684e-20 3.380e-20 -19.434 -19.471 -0.037
Ca[14C]O2[18O] 6.058e-21 6.068e-21 -20.218 -20.217 0.001
H[14C]O[18O]2- 3.480e-21 3.184e-21 -20.458 -20.497 -0.039
H[14C][18O]2O- 3.480e-21 3.184e-21 -20.458 -20.497 -0.039
H[14C][18O]O[18O]- 3.480e-21 3.184e-21 -20.458 -20.497 -0.039
[14C]O2[18O]-2 3.105e-21 2.176e-21 -20.508 -20.662 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.770 -68.769 0.001
[18O]2 0.000e+00 0.000e+00 -71.771 -71.770 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.13* -19.99 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.64* -21.14 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.91* -30.77 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.27 -15.74 -1.47 [14C]O2
[14C]O[18O](g) -16.65* -18.44 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.48* -71.77 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.95* -7.24 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.74* -4.54 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.63* -9.94 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.17* -18.03 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.86* -13.01 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.48* -66.37 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.18* -69.07 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 29.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 28.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 29.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11
Ca[14C]O3(s) 8.45e-17 8.45e-17 1.69e-13
Ca[14C]O2[18O](s) 5.20e-19 5.20e-19 1.04e-15
Ca[14C]O[18O]2(s) 1.07e-21 1.07e-21 2.14e-18
Ca[14C][18O]3(s) 7.31e-25 7.30e-25 1.46e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9932 permil
R(13C) 1.11305e-02 -4.4415 permil
R(14C) 1.70733e-13 14.52 pmc
R(18O) H2O(l) 1.99518e-03 -4.9947 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10509e-02 -11.566 permil
R(14C) CO2(aq) 1.68297e-13 14.312 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9947 permil
R(13C) HCO3- 1.11470e-02 -2.9665 permil
R(14C) HCO3- 1.71238e-13 14.562 pmc
R(18O) CO3-2 1.99518e-03 -4.9947 permil
R(13C) CO3-2 1.11310e-02 -4.3973 permil
R(14C) CO3-2 1.70747e-13 14.521 pmc
R(13C) CH4(aq) 1.10509e-02 -11.566 permil
R(14C) CH4(aq) 1.68297e-13 14.312 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11691e-02 -0.99171 permil
R(14C) Calcite 1.71917e-13 14.62 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7698e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.500e-05 6.481e-05
[14C] 9.970e-16 9.941e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.067 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.061e-18
CH4 1.061e-18 1.063e-18 -17.974 -17.973 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.038e-13
H2 1.019e-13 1.021e-13 -12.992 -12.991 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.400 -66.400 0.001
O[18O] 0.000e+00 0.000e+00 -68.799 -68.799 0.001
[13C](-4) 1.173e-20
[13C]H4 1.173e-20 1.175e-20 -19.931 -19.930 0.001
[13C](4) 6.500e-05
H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 1.786e-31
[14C]H4 1.786e-31 1.789e-31 -30.748 -30.747 0.001
[14C](4) 9.970e-16
H[14C]O3- 8.053e-16 7.369e-16 -15.094 -15.133 -0.039
[14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001
CaH[14C]O3+ 1.701e-17 1.561e-17 -16.769 -16.807 -0.037
H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039
H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039
H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039
Ca[14C]O3 9.324e-19 9.339e-19 -18.030 -18.030 0.001
[14C]O[18O] 6.971e-19 6.983e-19 -18.157 -18.156 0.001
[14C]O3-2 4.779e-19 3.350e-19 -18.321 -18.475 -0.154
CaH[14C]O2[18O]+ 3.394e-20 3.114e-20 -19.469 -19.507 -0.037
CaH[14C]O[18O]O+ 3.394e-20 3.114e-20 -19.469 -19.507 -0.037
CaH[14C][18O]O2+ 3.394e-20 3.114e-20 -19.469 -19.507 -0.037
Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001
H[14C]O[18O]2- 3.206e-21 2.933e-21 -20.494 -20.533 -0.039
H[14C][18O]2O- 3.206e-21 2.933e-21 -20.494 -20.533 -0.039
H[14C][18O]O[18O]- 3.206e-21 2.933e-21 -20.494 -20.533 -0.039
[14C]O2[18O]-2 2.860e-21 2.005e-21 -20.544 -20.698 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.799 -68.799 0.001
[18O]2 0.000e+00 0.000e+00 -71.800 -71.800 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.07* -19.93 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.67* -21.17 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.89* -30.75 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.31 -15.77 -1.47 [14C]O2
[14C]O[18O](g) -16.69* -18.47 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.51* -71.80 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.98* -7.28 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.77* -4.58 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.67* -9.98 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.11* -17.97 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.84* -12.99 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.51* -66.40 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.21* -69.10 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 30.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 29.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 30.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11
Ca[14C]O3(s) 7.78e-17 7.78e-17 1.56e-13
Ca[14C]O2[18O](s) 4.79e-19 4.79e-19 9.59e-16
Ca[14C]O[18O]2(s) 9.84e-22 9.84e-22 1.97e-18
Ca[14C][18O]3(s) 6.73e-25 6.72e-25 1.35e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.993 permil
R(13C) 1.11332e-02 -4.2018 permil
R(14C) 1.57284e-13 13.376 pmc
R(18O) H2O(l) 1.99518e-03 -4.9945 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10536e-02 -11.328 permil
R(14C) CO2(aq) 1.55039e-13 13.185 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9945 permil
R(13C) HCO3- 1.11497e-02 -2.7264 permil
R(14C) HCO3- 1.57749e-13 13.415 pmc
R(18O) CO3-2 1.99518e-03 -4.9945 permil
R(13C) CO3-2 1.11337e-02 -4.1576 permil
R(14C) CO3-2 1.57296e-13 13.377 pmc
R(13C) CH4(aq) 1.10536e-02 -11.328 permil
R(14C) CH4(aq) 1.55039e-13 13.185 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11718e-02 -0.75115 permil
R(14C) Calcite 1.58374e-13 13.468 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6364e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.501e-05 6.482e-05
[14C] 9.185e-16 9.158e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.041 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.617e-19
CH4 6.617e-19 6.628e-19 -18.179 -18.179 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.811e-13
H2 9.054e-14 9.069e-14 -13.043 -13.042 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.298 -66.297 0.001
O[18O] 0.000e+00 0.000e+00 -68.697 -68.696 0.001
[13C](-4) 7.314e-21
[13C]H4 7.314e-21 7.326e-21 -20.136 -20.135 0.001
[13C](4) 6.501e-05
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 1.026e-31
[14C]H4 1.026e-31 1.028e-31 -30.989 -30.988 0.001
[14C](4) 9.185e-16
H[14C]O3- 7.419e-16 6.788e-16 -15.130 -15.168 -0.039
[14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001
CaH[14C]O3+ 1.567e-17 1.438e-17 -16.805 -16.842 -0.037
H[14C]O2[18O]- 1.480e-18 1.354e-18 -17.830 -17.868 -0.039
H[14C]O[18O]O- 1.480e-18 1.354e-18 -17.830 -17.868 -0.039
H[14C][18O]O2- 1.480e-18 1.354e-18 -17.830 -17.868 -0.039
Ca[14C]O3 8.589e-19 8.604e-19 -18.066 -18.065 0.001
[14C]O[18O] 6.422e-19 6.433e-19 -18.192 -18.192 0.001
[14C]O3-2 4.402e-19 3.086e-19 -18.356 -18.511 -0.154
CaH[14C]O2[18O]+ 3.127e-20 2.869e-20 -19.505 -19.542 -0.037
CaH[14C]O[18O]O+ 3.127e-20 2.869e-20 -19.505 -19.542 -0.037
CaH[14C][18O]O2+ 3.127e-20 2.869e-20 -19.505 -19.542 -0.037
Ca[14C]O2[18O] 5.141e-21 5.150e-21 -20.289 -20.288 0.001
H[14C]O[18O]2- 2.953e-21 2.702e-21 -20.530 -20.568 -0.039
H[14C][18O]2O- 2.953e-21 2.702e-21 -20.530 -20.568 -0.039
H[14C][18O]O[18O]- 2.953e-21 2.702e-21 -20.530 -20.568 -0.039
[14C]O2[18O]-2 2.635e-21 1.847e-21 -20.579 -20.734 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.697 -68.696 0.001
[18O]2 0.000e+00 0.000e+00 -71.698 -71.697 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.28* -20.14 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.71* -21.21 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.13* -30.99 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.34 -15.81 -1.47 [14C]O2
[14C]O[18O](g) -16.72* -18.51 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.41* -71.70 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.02* -7.32 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.81* -4.62 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.71* -10.02 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.32* -18.18 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.89* -13.04 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.40* -66.30 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.10* -69.00 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 31.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 30.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 31.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11
Ca[14C]O3(s) 7.17e-17 7.17e-17 1.43e-13
Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.83e-16
Ca[14C]O[18O]2(s) 9.06e-22 9.06e-22 1.81e-18
Ca[14C][18O]3(s) 6.20e-25 6.19e-25 1.24e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9929 permil
R(13C) 1.11357e-02 -3.9809 permil
R(14C) 1.44894e-13 12.322 pmc
R(18O) H2O(l) 1.99519e-03 -4.9944 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10560e-02 -11.108 permil
R(14C) CO2(aq) 1.42826e-13 12.146 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99519e-03 -4.9944 permil
R(13C) HCO3- 1.11522e-02 -2.5052 permil
R(14C) HCO3- 1.45322e-13 12.359 pmc
R(18O) CO3-2 1.99519e-03 -4.9944 permil
R(13C) CO3-2 1.11362e-02 -3.9367 permil
R(14C) CO3-2 1.44905e-13 12.323 pmc
R(13C) CH4(aq) 1.10560e-02 -11.108 permil
R(14C) CH4(aq) 1.42826e-13 12.146 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11743e-02 -0.52948 permil
R(14C) Calcite 1.45899e-13 12.408 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8213e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.2546e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.503e-05 6.484e-05
[14C] 8.461e-16 8.437e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.120 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 32
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.798e-18
CH4 2.798e-18 2.802e-18 -17.553 -17.552 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.597e-13
H2 1.298e-13 1.301e-13 -12.887 -12.886 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.611 -66.610 0.001
O[18O] 0.000e+00 0.000e+00 -69.010 -69.009 0.001
[13C](-4) 3.093e-20
[13C]H4 3.093e-20 3.098e-20 -19.510 -19.509 0.001
[13C](4) 6.503e-05
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154
[14C](-4) 3.996e-31
[14C]H4 3.996e-31 4.003e-31 -30.398 -30.398 0.001
[14C](4) 8.461e-16
H[14C]O3- 6.834e-16 6.253e-16 -15.165 -15.204 -0.039
[14C]O2 1.423e-16 1.425e-16 -15.847 -15.846 0.001
CaH[14C]O3+ 1.444e-17 1.325e-17 -16.841 -16.878 -0.037
H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039
H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039
H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039
Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001
[14C]O[18O] 5.916e-19 5.926e-19 -18.228 -18.227 0.001
[14C]O3-2 4.056e-19 2.843e-19 -18.392 -18.546 -0.154
CaH[14C]O2[18O]+ 2.880e-20 2.643e-20 -19.541 -19.578 -0.037
CaH[14C]O[18O]O+ 2.880e-20 2.643e-20 -19.541 -19.578 -0.037
CaH[14C][18O]O2+ 2.880e-20 2.643e-20 -19.541 -19.578 -0.037
Ca[14C]O2[18O] 4.736e-21 4.744e-21 -20.325 -20.324 0.001
H[14C]O[18O]2- 2.721e-21 2.489e-21 -20.565 -20.604 -0.039
H[14C][18O]2O- 2.721e-21 2.489e-21 -20.565 -20.604 -0.039
H[14C][18O]O[18O]- 2.721e-21 2.489e-21 -20.565 -20.604 -0.039
[14C]O2[18O]-2 2.427e-21 1.701e-21 -20.615 -20.769 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.010 -69.009 0.001
[18O]2 0.000e+00 0.000e+00 -72.011 -72.010 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.65* -19.51 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.74* -21.25 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.54* -30.40 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.38 -15.85 -1.47 [14C]O2
[14C]O[18O](g) -16.76* -18.55 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.72* -72.01 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.05* -7.35 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.84* -4.65 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.74* -10.05 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.69* -17.55 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.74* -12.89 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.72* -66.61 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.42* -69.31 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 32.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 31.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 32.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11
Ca[14C]O3(s) 6.61e-17 6.61e-17 1.32e-13
Ca[14C]O2[18O](s) 4.07e-19 4.07e-19 8.13e-16
Ca[14C]O[18O]2(s) 8.35e-22 8.35e-22 1.67e-18
Ca[14C][18O]3(s) 5.71e-25 5.70e-25 1.14e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9927 permil
R(13C) 1.11380e-02 -3.7773 permil
R(14C) 1.33480e-13 11.351 pmc
R(18O) H2O(l) 1.99519e-03 -4.9943 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10583e-02 -10.906 permil
R(14C) CO2(aq) 1.31575e-13 11.189 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9943 permil
R(13C) HCO3- 1.11545e-02 -2.3013 permil
R(14C) HCO3- 1.33875e-13 11.385 pmc
R(18O) CO3-2 1.99519e-03 -4.9943 permil
R(13C) CO3-2 1.11385e-02 -3.7331 permil
R(14C) CO3-2 1.33491e-13 11.352 pmc
R(13C) CH4(aq) 1.10583e-02 -10.906 permil
R(14C) CH4(aq) 1.31575e-13 11.189 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11766e-02 -0.32522 permil
R(14C) Calcite 1.34405e-13 11.43 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8013e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.504e-05 6.485e-05
[14C] 7.795e-16 7.772e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.160 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 37
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.919e-18
CH4 5.919e-18 5.928e-18 -17.228 -17.227 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.132e-13
H2 1.566e-13 1.568e-13 -12.805 -12.805 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.773 -66.773 0.001
O[18O] 0.000e+00 0.000e+00 -69.172 -69.172 0.001
[13C](-4) 6.545e-20
[13C]H4 6.545e-20 6.556e-20 -19.184 -19.183 0.001
[13C](4) 6.504e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 7.787e-31
[14C]H4 7.787e-31 7.800e-31 -30.109 -30.108 0.001
[14C](4) 7.795e-16
H[14C]O3- 6.296e-16 5.761e-16 -15.201 -15.240 -0.039
[14C]O2 1.311e-16 1.313e-16 -15.883 -15.882 0.001
CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037
H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.940 -0.039
H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.940 -0.039
H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.940 -0.039
Ca[14C]O3 7.289e-19 7.301e-19 -18.137 -18.137 0.001
[14C]O[18O] 5.450e-19 5.459e-19 -18.264 -18.263 0.001
[14C]O3-2 3.736e-19 2.619e-19 -18.428 -18.582 -0.154
CaH[14C]O2[18O]+ 2.654e-20 2.434e-20 -19.576 -19.614 -0.037
CaH[14C]O[18O]O+ 2.654e-20 2.434e-20 -19.576 -19.614 -0.037
CaH[14C][18O]O2+ 2.654e-20 2.434e-20 -19.576 -19.614 -0.037
Ca[14C]O2[18O] 4.363e-21 4.370e-21 -20.360 -20.359 0.001
H[14C]O[18O]2- 2.506e-21 2.293e-21 -20.601 -20.640 -0.039
H[14C][18O]2O- 2.506e-21 2.293e-21 -20.601 -20.640 -0.039
H[14C][18O]O[18O]- 2.506e-21 2.293e-21 -20.601 -20.640 -0.039
[14C]O2[18O]-2 2.236e-21 1.567e-21 -20.650 -20.805 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.172 -69.172 0.001
[18O]2 0.000e+00 0.000e+00 -72.173 -72.173 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.32* -19.18 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.78* -21.28 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.25* -30.11 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.41 -15.88 -1.47 [14C]O2
[14C]O[18O](g) -16.79* -18.58 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.88* -72.17 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.09* -7.39 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.88* -4.69 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.78* -10.09 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.37* -17.23 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.65* -12.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.88* -66.77 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.58* -69.47 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 33.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 32.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 33.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11
Ca[14C]O3(s) 6.08e-17 6.08e-17 1.22e-13
Ca[14C]O2[18O](s) 3.75e-19 3.75e-19 7.49e-16
Ca[14C]O[18O]2(s) 7.69e-22 7.69e-22 1.54e-18
Ca[14C][18O]3(s) 5.26e-25 5.25e-25 1.05e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9926 permil
R(13C) 1.11401e-02 -3.5897 permil
R(14C) 1.22965e-13 10.457 pmc
R(18O) H2O(l) 1.99519e-03 -4.9941 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10603e-02 -10.72 permil
R(14C) CO2(aq) 1.21211e-13 10.308 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9941 permil
R(13C) HCO3- 1.11566e-02 -2.1135 permil
R(14C) HCO3- 1.23329e-13 10.488 pmc
R(18O) CO3-2 1.99519e-03 -4.9941 permil
R(13C) CO3-2 1.11406e-02 -3.5455 permil
R(14C) CO3-2 1.22975e-13 10.458 pmc
R(13C) CH4(aq) 1.10603e-02 -10.72 permil
R(14C) CH4(aq) 1.21211e-13 10.308 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11787e-02 -0.13699 permil
R(14C) Calcite 1.23818e-13 10.53 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7721e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.505e-05 6.486e-05
[14C] 7.181e-16 7.160e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.216 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 29
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.644e-17
CH4 1.644e-17 1.647e-17 -16.784 -16.783 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.043e-13
H2 2.021e-13 2.025e-13 -12.694 -12.694 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.995 -66.995 0.001
O[18O] 0.000e+00 0.000e+00 -69.394 -69.393 0.001
[13C](-4) 1.818e-19
[13C]H4 1.818e-19 1.821e-19 -18.740 -18.740 0.001
[13C](4) 6.505e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 1.992e-30
[14C]H4 1.992e-30 1.996e-30 -29.701 -29.700 0.001
[14C](4) 7.181e-16
H[14C]O3- 5.800e-16 5.307e-16 -15.237 -15.275 -0.039
[14C]O2 1.207e-16 1.209e-16 -15.918 -15.917 0.001
CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037
H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.937 -17.975 -0.039
H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.937 -17.975 -0.039
H[14C][18O]O2- 1.157e-18 1.059e-18 -17.937 -17.975 -0.039
Ca[14C]O3 6.715e-19 6.726e-19 -18.173 -18.172 0.001
[14C]O[18O] 5.021e-19 5.029e-19 -18.299 -18.299 0.001
[14C]O3-2 3.442e-19 2.412e-19 -18.463 -18.618 -0.154
CaH[14C]O2[18O]+ 2.444e-20 2.243e-20 -19.612 -19.649 -0.037
CaH[14C]O[18O]O+ 2.444e-20 2.243e-20 -19.612 -19.649 -0.037
CaH[14C][18O]O2+ 2.444e-20 2.243e-20 -19.612 -19.649 -0.037
Ca[14C]O2[18O] 4.019e-21 4.026e-21 -20.396 -20.395 0.001
H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039
H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039
H[14C][18O]O[18O]- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039
[14C]O2[18O]-2 2.060e-21 1.444e-21 -20.686 -20.840 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.394 -69.393 0.001
[18O]2 0.000e+00 0.000e+00 -72.395 -72.395 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -15.88* -18.74 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.81* -21.32 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -26.84* -29.70 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
[14C]O[18O](g) -16.83* -18.62 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -70.10* -72.39 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.13* -7.42 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.91* -4.72 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.81* -10.12 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -13.92* -16.78 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.54* -12.69 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -64.10* -66.99 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.80* -69.69 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 34.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 33.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 34.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11
Ca[14C]O3(s) 5.61e-17 5.61e-17 1.12e-13
Ca[14C]O2[18O](s) 3.45e-19 3.45e-19 6.90e-16
Ca[14C]O[18O]2(s) 7.09e-22 7.09e-22 1.42e-18
Ca[14C][18O]3(s) 4.85e-25 4.84e-25 9.70e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9925 permil
R(13C) 1.11420e-02 -3.4169 permil
R(14C) 1.13279e-13 9.6335 pmc
R(18O) H2O(l) 1.99519e-03 -4.994 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10623e-02 -10.548 permil
R(14C) CO2(aq) 1.11662e-13 9.496 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.994 permil
R(13C) HCO3- 1.11585e-02 -1.9404 permil
R(14C) HCO3- 1.13614e-13 9.6619 pmc
R(18O) CO3-2 1.99519e-03 -4.994 permil
R(13C) CO3-2 1.11425e-02 -3.3727 permil
R(14C) CO3-2 1.13288e-13 9.6342 pmc
R(13C) CH4(aq) 1.10623e-02 -10.548 permil
R(14C) CH4(aq) 1.11662e-13 9.496 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11806e-02 0.036456 permil
R(14C) Calcite 1.14064e-13 9.7002 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8098e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 6.615e-16 6.596e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.205 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.346e-17
CH4 1.346e-17 1.348e-17 -16.871 -16.870 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.846e-13
H2 1.923e-13 1.926e-13 -12.716 -12.715 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.952 -66.951 0.001
O[18O] 0.000e+00 0.000e+00 -69.351 -69.350 0.001
[13C](-4) 1.489e-19
[13C]H4 1.489e-19 1.491e-19 -18.827 -18.827 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 1.503e-30
[14C]H4 1.503e-30 1.505e-30 -29.823 -29.822 0.001
[14C](4) 6.615e-16
H[14C]O3- 5.343e-16 4.889e-16 -15.272 -15.311 -0.039
[14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001
CaH[14C]O3+ 1.129e-17 1.036e-17 -16.947 -16.985 -0.037
H[14C]O2[18O]- 1.066e-18 9.754e-19 -17.972 -18.011 -0.039
H[14C]O[18O]O- 1.066e-18 9.754e-19 -17.972 -18.011 -0.039
H[14C][18O]O2- 1.066e-18 9.754e-19 -17.972 -18.011 -0.039
Ca[14C]O3 6.186e-19 6.196e-19 -18.209 -18.208 0.001
[14C]O[18O] 4.625e-19 4.633e-19 -18.335 -18.334 0.001
[14C]O3-2 3.171e-19 2.222e-19 -18.499 -18.653 -0.154
CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037
CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037
CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037
Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001
H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
[14C]O2[18O]-2 1.898e-21 1.330e-21 -20.722 -20.876 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.351 -69.350 0.001
[18O]2 0.000e+00 0.000e+00 -72.352 -72.351 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -15.97* -18.83 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.85* -21.35 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -26.96* -29.82 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
[14C]O[18O](g) -16.87* -18.65 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -70.06* -72.35 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.16* -7.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.95* -4.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.85* -10.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.01* -16.87 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.57* -12.72 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -64.06* -66.95 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.76* -69.65 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 35.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 34.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 35.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11
Ca[14C]O3(s) 5.16e-17 5.16e-17 1.03e-13
Ca[14C]O2[18O](s) 3.18e-19 3.18e-19 6.36e-16
Ca[14C]O[18O]2(s) 6.53e-22 6.53e-22 1.31e-18
Ca[14C][18O]3(s) 4.47e-25 4.46e-25 8.93e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9923 permil
R(13C) 1.11438e-02 -3.2576 permil
R(14C) 1.04355e-13 8.8746 pmc
R(18O) H2O(l) 1.99519e-03 -4.9939 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10640e-02 -10.39 permil
R(14C) CO2(aq) 1.02866e-13 8.7479 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9939 permil
R(13C) HCO3- 1.11603e-02 -1.7808 permil
R(14C) HCO3- 1.04664e-13 8.9008 pmc
R(18O) CO3-2 1.99519e-03 -4.9939 permil
R(13C) CO3-2 1.11443e-02 -3.2134 permil
R(14C) CO3-2 1.04363e-13 8.8753 pmc
R(13C) CH4(aq) 1.10640e-02 -10.39 permil
R(14C) CH4(aq) 1.02866e-13 8.7479 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11824e-02 0.19628 permil
R(14C) Calcite 1.05079e-13 8.9361 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7344e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.094e-16 6.076e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.221 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.795e-17
CH4 1.795e-17 1.798e-17 -16.746 -16.745 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.133e-13
H2 2.067e-13 2.070e-13 -12.685 -12.684 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -67.014 -67.014 0.001
O[18O] 0.000e+00 0.000e+00 -69.413 -69.413 0.001
[13C](-4) 1.987e-19
[13C]H4 1.987e-19 1.990e-19 -18.702 -18.701 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 1.847e-30
[14C]H4 1.847e-30 1.850e-30 -29.734 -29.733 0.001
[14C](4) 6.094e-16
H[14C]O3- 4.922e-16 4.504e-16 -15.308 -15.346 -0.039
[14C]O2 1.025e-16 1.026e-16 -15.989 -15.989 0.001
CaH[14C]O3+ 1.040e-17 9.539e-18 -16.983 -17.020 -0.037
H[14C]O2[18O]- 9.821e-19 8.986e-19 -18.008 -18.046 -0.039
H[14C]O[18O]O- 9.821e-19 8.986e-19 -18.008 -18.046 -0.039
H[14C][18O]O2- 9.821e-19 8.986e-19 -18.008 -18.046 -0.039
Ca[14C]O3 5.699e-19 5.708e-19 -18.244 -18.243 0.001
[14C]O[18O] 4.261e-19 4.268e-19 -18.370 -18.370 0.001
[14C]O3-2 2.921e-19 2.047e-19 -18.534 -18.689 -0.154
CaH[14C]O2[18O]+ 2.075e-20 1.903e-20 -19.683 -19.721 -0.037
CaH[14C]O[18O]O+ 2.075e-20 1.903e-20 -19.683 -19.721 -0.037
CaH[14C][18O]O2+ 2.075e-20 1.903e-20 -19.683 -19.721 -0.037
Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001
H[14C]O[18O]2- 1.959e-21 1.793e-21 -20.708 -20.746 -0.039
H[14C][18O]2O- 1.959e-21 1.793e-21 -20.708 -20.746 -0.039
H[14C][18O]O[18O]- 1.959e-21 1.793e-21 -20.708 -20.746 -0.039
[14C]O2[18O]-2 1.748e-21 1.225e-21 -20.757 -20.912 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.413 -69.413 0.001
[18O]2 0.000e+00 0.000e+00 -72.414 -72.414 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -15.84* -18.70 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.89* -21.39 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -26.87* -29.73 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
[14C]O[18O](g) -16.90* -18.69 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -70.12* -72.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.20* -7.49 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.99* -4.79 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.88* -10.19 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -13.89* -16.75 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.53* -12.68 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -64.12* -67.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.82* -69.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 36.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 35.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 36.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11
Ca[14C]O3(s) 4.76e-17 4.76e-17 9.51e-14
Ca[14C]O2[18O](s) 2.93e-19 2.93e-19 5.86e-16
Ca[14C]O[18O]2(s) 6.01e-22 6.01e-22 1.20e-18
Ca[14C][18O]3(s) 4.11e-25 4.10e-25 8.23e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9922 permil
R(13C) 1.11454e-02 -3.1108 permil
R(14C) 9.61347e-14 8.1755 pmc
R(18O) H2O(l) 1.99519e-03 -4.9937 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10657e-02 -10.245 permil
R(14C) CO2(aq) 9.47628e-14 8.0588 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9937 permil
R(13C) HCO3- 1.11619e-02 -1.6339 permil
R(14C) HCO3- 9.64188e-14 8.1997 pmc
R(18O) CO3-2 1.99519e-03 -4.9937 permil
R(13C) CO3-2 1.11459e-02 -3.0666 permil
R(14C) CO3-2 9.61422e-14 8.1761 pmc
R(13C) CH4(aq) 1.10657e-02 -10.245 permil
R(14C) CH4(aq) 9.47628e-14 8.0588 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11840e-02 0.34356 permil
R(14C) Calcite 9.68011e-14 8.2322 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7158e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.5495e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.614e-16 5.597e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.198 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.181e-17
CH4 1.181e-17 1.182e-17 -16.928 -16.927 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.722e-13
H2 1.861e-13 1.864e-13 -12.730 -12.730 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.923 -66.923 0.001
O[18O] 0.000e+00 0.000e+00 -69.322 -69.322 0.001
[13C](-4) 1.306e-19
[13C]H4 1.306e-19 1.309e-19 -18.884 -18.883 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 1.119e-30
[14C]H4 1.119e-30 1.121e-30 -29.951 -29.951 0.001
[14C](4) 5.614e-16
H[14C]O3- 4.534e-16 4.149e-16 -15.343 -15.382 -0.039
[14C]O2 9.440e-17 9.455e-17 -16.025 -16.024 0.001
CaH[14C]O3+ 9.579e-18 8.788e-18 -17.019 -17.056 -0.037
H[14C]O2[18O]- 9.047e-19 8.278e-19 -18.043 -18.082 -0.039
H[14C]O[18O]O- 9.047e-19 8.278e-19 -18.043 -18.082 -0.039
H[14C][18O]O2- 9.047e-19 8.278e-19 -18.043 -18.082 -0.039
Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001
[14C]O[18O] 3.925e-19 3.932e-19 -18.406 -18.405 0.001
[14C]O3-2 2.691e-19 1.886e-19 -18.570 -18.724 -0.154
CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037
CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037
CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037
Ca[14C]O2[18O] 3.142e-21 3.148e-21 -20.503 -20.502 0.001
H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.744 -20.782 -0.039
H[14C][18O]2O- 1.805e-21 1.652e-21 -20.744 -20.782 -0.039
H[14C][18O]O[18O]- 1.805e-21 1.652e-21 -20.744 -20.782 -0.039
[14C]O2[18O]-2 1.611e-21 1.129e-21 -20.793 -20.947 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.322 -69.322 0.001
[18O]2 0.000e+00 0.000e+00 -72.323 -72.323 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.02* -18.88 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.92* -21.42 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.09* -29.95 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.56 -16.02 -1.47 [14C]O2
[14C]O[18O](g) -16.94* -18.72 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -70.03* -72.32 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.23* -7.53 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.02* -4.83 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.92* -10.23 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.07* -16.93 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.58* -12.73 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -64.03* -66.92 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.73* -69.62 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 37.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 36.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 37.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11
Ca[14C]O3(s) 4.38e-17 4.38e-17 8.76e-14
Ca[14C]O2[18O](s) 2.70e-19 2.70e-19 5.40e-16
Ca[14C]O[18O]2(s) 5.54e-22 5.54e-22 1.11e-18
Ca[14C][18O]3(s) 3.79e-25 3.78e-25 7.58e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9921 permil
R(13C) 1.11469e-02 -2.9756 permil
R(14C) 8.85617e-14 7.5315 pmc
R(18O) H2O(l) 1.99519e-03 -4.9936 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10672e-02 -10.11 permil
R(14C) CO2(aq) 8.72978e-14 7.424 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9936 permil
R(13C) HCO3- 1.11634e-02 -1.4984 permil
R(14C) HCO3- 8.88234e-14 7.5537 pmc
R(18O) CO3-2 1.99519e-03 -4.9936 permil
R(13C) CO3-2 1.11474e-02 -2.9313 permil
R(14C) CO3-2 8.85686e-14 7.5321 pmc
R(13C) CH4(aq) 1.10672e-02 -10.11 permil
R(14C) CH4(aq) 8.72978e-14 7.424 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11856e-02 0.47928 permil
R(14C) Calcite 8.91756e-14 7.5837 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6657e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.172e-16 5.157e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.177 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 8.040e-18
CH4 8.040e-18 8.053e-18 -17.095 -17.094 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.381e-13
H2 1.690e-13 1.693e-13 -12.772 -12.771 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.840 -66.839 0.001
O[18O] 0.000e+00 0.000e+00 -69.239 -69.238 0.001
[13C](-4) 8.898e-20
[13C]H4 8.898e-20 8.912e-20 -19.051 -19.050 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 7.019e-31
[14C]H4 7.019e-31 7.030e-31 -30.154 -30.153 0.001
[14C](4) 5.172e-16
H[14C]O3- 4.177e-16 3.822e-16 -15.379 -15.418 -0.039
[14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001
CaH[14C]O3+ 8.824e-18 8.096e-18 -17.054 -17.092 -0.037
H[14C]O2[18O]- 8.334e-19 7.626e-19 -18.079 -18.118 -0.039
H[14C]O[18O]O- 8.334e-19 7.626e-19 -18.079 -18.118 -0.039
H[14C][18O]O2- 8.334e-19 7.626e-19 -18.079 -18.118 -0.039
Ca[14C]O3 4.836e-19 4.844e-19 -18.315 -18.315 0.001
[14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001
[14C]O3-2 2.479e-19 1.737e-19 -18.606 -18.760 -0.154
CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037
CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037
CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037
Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001
H[14C]O[18O]2- 1.663e-21 1.521e-21 -20.779 -20.818 -0.039
H[14C][18O]2O- 1.663e-21 1.521e-21 -20.779 -20.818 -0.039
H[14C][18O]O[18O]- 1.663e-21 1.521e-21 -20.779 -20.818 -0.039
[14C]O2[18O]-2 1.484e-21 1.040e-21 -20.829 -20.983 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.239 -69.238 0.001
[18O]2 0.000e+00 0.000e+00 -72.240 -72.239 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.19* -19.05 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.96* -21.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.29* -30.15 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
[14C]O[18O](g) -16.97* -18.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.95* -72.24 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.27* -7.57 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.06* -4.87 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.96* -10.27 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.23* -17.09 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.62* -12.77 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.95* -66.84 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.65* -69.54 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 38.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 37.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 38.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11
Ca[14C]O3(s) 4.04e-17 4.04e-17 8.07e-14
Ca[14C]O2[18O](s) 2.49e-19 2.49e-19 4.97e-16
Ca[14C]O[18O]2(s) 5.10e-22 5.10e-22 1.02e-18
Ca[14C][18O]3(s) 3.49e-25 3.48e-25 6.98e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9919 permil
R(13C) 1.11483e-02 -2.851 permil
R(14C) 8.15852e-14 6.9382 pmc
R(18O) H2O(l) 1.99519e-03 -4.9934 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10685e-02 -9.9866 permil
R(14C) CO2(aq) 8.04209e-14 6.8392 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9934 permil
R(13C) HCO3- 1.11648e-02 -1.3736 permil
R(14C) HCO3- 8.18263e-14 6.9587 pmc
R(18O) CO3-2 1.99519e-03 -4.9934 permil
R(13C) CO3-2 1.11488e-02 -2.8067 permil
R(14C) CO3-2 8.15916e-14 6.9387 pmc
R(13C) CH4(aq) 1.10685e-02 -9.9866 permil
R(14C) CH4(aq) 8.04209e-14 6.8392 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11870e-02 0.60433 permil
R(14C) Calcite 8.21508e-14 6.9863 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8198e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2768e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.764e-16 4.750e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.105 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.133e-18
CH4 2.133e-18 2.136e-18 -17.671 -17.670 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.426e-13
H2 1.213e-13 1.215e-13 -12.916 -12.915 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.552 -66.551 0.001
O[18O] 0.000e+00 0.000e+00 -68.951 -68.950 0.001
[13C](-4) 2.360e-20
[13C]H4 2.360e-20 2.364e-20 -19.627 -19.626 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 1.715e-31
[14C]H4 1.715e-31 1.718e-31 -30.766 -30.765 0.001
[14C](4) 4.764e-16
H[14C]O3- 3.848e-16 3.521e-16 -15.415 -15.453 -0.039
[14C]O2 8.011e-17 8.024e-17 -16.096 -16.096 0.001
CaH[14C]O3+ 8.129e-18 7.458e-18 -17.090 -17.127 -0.037
H[14C]O2[18O]- 7.678e-19 7.025e-19 -18.115 -18.153 -0.039
H[14C]O[18O]O- 7.678e-19 7.025e-19 -18.115 -18.153 -0.039
H[14C][18O]O2- 7.678e-19 7.025e-19 -18.115 -18.153 -0.039
Ca[14C]O3 4.455e-19 4.463e-19 -18.351 -18.350 0.001
[14C]O[18O] 3.331e-19 3.337e-19 -18.477 -18.477 0.001
[14C]O3-2 2.284e-19 1.601e-19 -18.641 -18.796 -0.154
CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037
CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037
CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037
Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001
H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039
H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039
H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039
[14C]O2[18O]-2 1.367e-21 9.580e-22 -20.864 -21.019 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.951 -68.950 0.001
[18O]2 0.000e+00 0.000e+00 -71.952 -71.951 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.77* -19.63 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.99* -21.50 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.91* -30.77 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
[14C]O[18O](g) -17.01* -18.80 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.66* -71.95 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.30* -7.60 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.09* -4.90 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.99* -10.30 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.81* -17.67 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.77* -12.92 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.66* -66.55 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.36* -69.25 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 39.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 38.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 39.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.72e-17 3.72e-17 7.44e-14
Ca[14C]O2[18O](s) 2.29e-19 2.29e-19 4.58e-16
Ca[14C]O[18O]2(s) 4.70e-22 4.70e-22 9.40e-19
Ca[14C][18O]3(s) 3.22e-25 3.21e-25 6.43e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9918 permil
R(13C) 1.11496e-02 -2.7361 permil
R(14C) 7.51583e-14 6.3916 pmc
R(18O) H2O(l) 1.99519e-03 -4.9933 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10698e-02 -9.8726 permil
R(14C) CO2(aq) 7.40857e-14 6.3004 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9933 permil
R(13C) HCO3- 1.11661e-02 -1.2586 permil
R(14C) HCO3- 7.53804e-14 6.4105 pmc
R(18O) CO3-2 1.99519e-03 -4.9933 permil
R(13C) CO3-2 1.11501e-02 -2.6919 permil
R(14C) CO3-2 7.51642e-14 6.3921 pmc
R(13C) CH4(aq) 1.10698e-02 -9.8726 permil
R(14C) CH4(aq) 7.40857e-14 6.3004 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11882e-02 0.71957 permil
R(14C) Calcite 7.56793e-14 6.4359 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8018e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.511e-05 6.492e-05
[14C] 4.389e-16 4.376e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.118 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.711e-18
CH4 2.711e-18 2.715e-18 -17.567 -17.566 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.576e-13
H2 1.288e-13 1.290e-13 -12.890 -12.889 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.604 -66.603 0.001
O[18O] 0.000e+00 0.000e+00 -69.003 -69.002 0.001
[13C](-4) 3.001e-20
[13C]H4 3.001e-20 3.006e-20 -19.523 -19.522 0.001
[13C](4) 6.511e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 2.008e-31
[14C]H4 2.008e-31 2.012e-31 -30.697 -30.696 0.001
[14C](4) 4.389e-16
H[14C]O3- 3.545e-16 3.244e-16 -15.450 -15.489 -0.039
[14C]O2 7.380e-17 7.392e-17 -16.132 -16.131 0.001
CaH[14C]O3+ 7.489e-18 6.870e-18 -17.126 -17.163 -0.037
H[14C]O2[18O]- 7.073e-19 6.472e-19 -18.150 -18.189 -0.039
H[14C]O[18O]O- 7.073e-19 6.472e-19 -18.150 -18.189 -0.039
H[14C][18O]O2- 7.073e-19 6.472e-19 -18.150 -18.189 -0.039
Ca[14C]O3 4.104e-19 4.111e-19 -18.387 -18.386 0.001
[14C]O[18O] 3.069e-19 3.074e-19 -18.513 -18.512 0.001
[14C]O3-2 2.104e-19 1.474e-19 -18.677 -18.831 -0.154
CaH[14C]O2[18O]+ 1.494e-20 1.371e-20 -19.826 -19.863 -0.037
CaH[14C]O[18O]O+ 1.494e-20 1.371e-20 -19.826 -19.863 -0.037
CaH[14C][18O]O2+ 1.494e-20 1.371e-20 -19.826 -19.863 -0.037
Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001
H[14C]O[18O]2- 1.411e-21 1.291e-21 -20.850 -20.889 -0.039
H[14C][18O]2O- 1.411e-21 1.291e-21 -20.850 -20.889 -0.039
H[14C][18O]O[18O]- 1.411e-21 1.291e-21 -20.850 -20.889 -0.039
[14C]O2[18O]-2 1.259e-21 8.826e-22 -20.900 -21.054 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.003 -69.002 0.001
[18O]2 0.000e+00 0.000e+00 -72.004 -72.003 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.66* -19.52 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.03* -21.53 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.84* -30.70 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.66 -16.13 -1.47 [14C]O2
[14C]O[18O](g) -17.04* -18.83 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.71* -72.00 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.34* -7.64 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.13* -4.94 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.03* -10.34 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.71* -17.57 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.74* -12.89 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.71* -66.60 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.41* -69.30 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 40.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 39.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 40.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.43e-17 3.43e-17 6.85e-14
Ca[14C]O2[18O](s) 2.11e-19 2.11e-19 4.22e-16
Ca[14C]O[18O]2(s) 4.33e-22 4.33e-22 8.66e-19
Ca[14C][18O]3(s) 2.96e-25 2.95e-25 5.93e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9916 permil
R(13C) 1.11508e-02 -2.6303 permil
R(14C) 6.92377e-14 5.8881 pmc
R(18O) H2O(l) 1.99519e-03 -4.9932 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10710e-02 -9.7675 permil
R(14C) CO2(aq) 6.82496e-14 5.8041 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9932 permil
R(13C) HCO3- 1.11673e-02 -1.1526 permil
R(14C) HCO3- 6.94423e-14 5.9055 pmc
R(18O) CO3-2 1.99519e-03 -4.9932 permil
R(13C) CO3-2 1.11513e-02 -2.586 permil
R(14C) CO3-2 6.92431e-14 5.8886 pmc
R(13C) CH4(aq) 1.10710e-02 -9.7675 permil
R(14C) CH4(aq) 6.82496e-14 5.8041 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11894e-02 0.82576 permil
R(14C) Calcite 6.97177e-14 5.9289 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.908e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.512e-05 6.493e-05
[14C] 4.043e-16 4.031e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.139 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.990e-18
CH4 3.990e-18 3.996e-18 -17.399 -17.398 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.838e-13
H2 1.419e-13 1.421e-13 -12.848 -12.847 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.688 -66.687 0.001
O[18O] 0.000e+00 0.000e+00 -69.087 -69.086 0.001
[13C](-4) 4.417e-20
[13C]H4 4.417e-20 4.424e-20 -19.355 -19.354 0.001
[13C](4) 6.512e-05
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 2.723e-31
[14C]H4 2.723e-31 2.728e-31 -30.565 -30.564 0.001
[14C](4) 4.043e-16
H[14C]O3- 3.266e-16 2.988e-16 -15.486 -15.525 -0.039
[14C]O2 6.798e-17 6.810e-17 -16.168 -16.167 0.001
CaH[14C]O3+ 6.899e-18 6.329e-18 -17.161 -17.199 -0.037
H[14C]O2[18O]- 6.516e-19 5.962e-19 -18.186 -18.225 -0.039
H[14C]O[18O]O- 6.516e-19 5.962e-19 -18.186 -18.225 -0.039
H[14C][18O]O2- 6.516e-19 5.962e-19 -18.186 -18.225 -0.039
Ca[14C]O3 3.781e-19 3.787e-19 -18.422 -18.422 0.001
[14C]O[18O] 2.827e-19 2.832e-19 -18.549 -18.548 0.001
[14C]O3-2 1.938e-19 1.358e-19 -18.713 -18.867 -0.154
CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037
CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037
CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037
Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001
H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039
H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039
H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039
[14C]O2[18O]-2 1.160e-21 8.130e-22 -20.936 -21.090 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.087 -69.086 0.001
[18O]2 0.000e+00 0.000e+00 -72.088 -72.087 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.49* -19.35 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.06* -21.57 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.70* -30.56 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.70 -16.17 -1.47 [14C]O2
[14C]O[18O](g) -17.08* -18.87 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.80* -72.09 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.37* -7.67 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.16* -4.97 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.06* -10.37 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.54* -17.40 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.70* -12.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.79* -66.69 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.49* -69.39 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 41.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 40.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 41.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.16e-17 3.16e-17 6.31e-14
Ca[14C]O2[18O](s) 1.94e-19 1.94e-19 3.89e-16
Ca[14C]O[18O]2(s) 3.99e-22 3.99e-22 7.98e-19
Ca[14C][18O]3(s) 2.73e-25 2.72e-25 5.46e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9915 permil
R(13C) 1.11519e-02 -2.5328 permil
R(14C) 6.37835e-14 5.4243 pmc
R(18O) H2O(l) 1.99519e-03 -4.993 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10721e-02 -9.6707 permil
R(14C) CO2(aq) 6.28732e-14 5.3469 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.993 permil
R(13C) HCO3- 1.11684e-02 -1.055 permil
R(14C) HCO3- 6.39720e-14 5.4403 pmc
R(18O) CO3-2 1.99519e-03 -4.993 permil
R(13C) CO3-2 1.11524e-02 -2.4885 permil
R(14C) CO3-2 6.37885e-14 5.4247 pmc
R(13C) CH4(aq) 1.10721e-02 -9.6707 permil
R(14C) CH4(aq) 6.28732e-14 5.3469 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11905e-02 0.92361 permil
R(14C) Calcite 6.42256e-14 5.4619 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7973e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.512e-05 6.493e-05
[14C] 3.725e-16 3.714e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.147 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 31
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.612e-18
CH4 4.612e-18 4.619e-18 -17.336 -17.335 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.942e-13
H2 1.471e-13 1.474e-13 -12.832 -12.832 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.719 -66.719 0.001
O[18O] 0.000e+00 0.000e+00 -69.118 -69.118 0.001
[13C](-4) 5.106e-20
[13C]H4 5.106e-20 5.115e-20 -19.292 -19.291 0.001
[13C](4) 6.512e-05
H[13C]O3- 5.252e-05 4.806e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 2.900e-31
[14C]H4 2.900e-31 2.904e-31 -30.538 -30.537 0.001
[14C](4) 3.725e-16
H[14C]O3- 3.008e-16 2.753e-16 -15.522 -15.560 -0.039
[14C]O2 6.263e-17 6.273e-17 -16.203 -16.203 0.001
CaH[14C]O3+ 6.355e-18 5.831e-18 -17.197 -17.234 -0.037
H[14C]O2[18O]- 6.002e-19 5.492e-19 -18.222 -18.260 -0.039
H[14C]O[18O]O- 6.002e-19 5.492e-19 -18.222 -18.260 -0.039
H[14C][18O]O2- 6.002e-19 5.492e-19 -18.222 -18.260 -0.039
Ca[14C]O3 3.483e-19 3.489e-19 -18.458 -18.457 0.001
[14C]O[18O] 2.604e-19 2.609e-19 -18.584 -18.584 0.001
[14C]O3-2 1.785e-19 1.251e-19 -18.748 -18.903 -0.154
CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037
CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037
CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037
Ca[14C]O2[18O] 2.085e-21 2.088e-21 -20.681 -20.680 0.001
H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039
H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039
H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039
[14C]O2[18O]-2 1.069e-21 7.490e-22 -20.971 -21.126 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.118 -69.118 0.001
[18O]2 0.000e+00 0.000e+00 -72.119 -72.119 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.43* -19.29 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.10* -21.60 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.68* -30.54 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.73 -16.20 -1.47 [14C]O2
[14C]O[18O](g) -17.12* -18.90 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.83* -72.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.41* -7.71 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.20* -5.01 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.10* -10.41 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.48* -17.34 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.68* -12.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.83* -66.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.53* -69.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 42.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 41.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 42.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 2.91e-17 2.91e-17 5.82e-14
Ca[14C]O2[18O](s) 1.79e-19 1.79e-19 3.58e-16
Ca[14C]O[18O]2(s) 3.68e-22 3.68e-22 7.35e-19
Ca[14C][18O]3(s) 2.51e-25 2.50e-25 5.03e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9914 permil
R(13C) 1.11529e-02 -2.4429 permil
R(14C) 5.87589e-14 4.997 pmc
R(18O) H2O(l) 1.99519e-03 -4.9929 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10731e-02 -9.5815 permil
R(14C) CO2(aq) 5.79203e-14 4.9257 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9929 permil
R(13C) HCO3- 1.11694e-02 -0.96497 permil
R(14C) HCO3- 5.89325e-14 5.0117 pmc
R(18O) CO3-2 1.99519e-03 -4.9929 permil
R(13C) CO3-2 1.11534e-02 -2.3987 permil
R(14C) CO3-2 5.87635e-14 4.9974 pmc
R(13C) CH4(aq) 1.10731e-02 -9.5815 permil
R(14C) CH4(aq) 5.79203e-14 4.9257 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11915e-02 1.0138 permil
R(14C) Calcite 5.91662e-14 5.0316 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7276e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.513e-05 6.494e-05
[14C] 3.431e-16 3.421e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.098 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.880e-18
CH4 1.880e-18 1.883e-18 -17.726 -17.725 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.351e-13
H2 1.175e-13 1.177e-13 -12.930 -12.929 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.524 -66.524 0.001
O[18O] 0.000e+00 0.000e+00 -68.923 -68.923 0.001
[13C](-4) 2.081e-20
[13C]H4 2.081e-20 2.085e-20 -19.682 -19.681 0.001
[13C](4) 6.513e-05
H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001
[13C]O3-2 3.122e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.310e-10 -9.729 -9.883 -0.154
[14C](-4) 1.089e-31
[14C]H4 1.089e-31 1.090e-31 -30.963 -30.962 0.001
[14C](4) 3.431e-16
H[14C]O3- 2.771e-16 2.536e-16 -15.557 -15.596 -0.039
[14C]O2 5.770e-17 5.779e-17 -16.239 -16.238 0.001
CaH[14C]O3+ 5.855e-18 5.371e-18 -17.233 -17.270 -0.037
H[14C]O2[18O]- 5.530e-19 5.060e-19 -18.257 -18.296 -0.039
H[14C]O[18O]O- 5.530e-19 5.060e-19 -18.257 -18.296 -0.039
H[14C][18O]O2- 5.530e-19 5.060e-19 -18.257 -18.296 -0.039
Ca[14C]O3 3.209e-19 3.214e-19 -18.494 -18.493 0.001
[14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001
[14C]O3-2 1.645e-19 1.153e-19 -18.784 -18.938 -0.154
CaH[14C]O2[18O]+ 1.168e-20 1.072e-20 -19.933 -19.970 -0.037
CaH[14C]O[18O]O+ 1.168e-20 1.072e-20 -19.933 -19.970 -0.037
CaH[14C][18O]O2+ 1.168e-20 1.072e-20 -19.933 -19.970 -0.037
Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.717 -20.716 0.001
H[14C]O[18O]2- 1.103e-21 1.009e-21 -20.957 -20.996 -0.039
H[14C][18O]2O- 1.103e-21 1.009e-21 -20.957 -20.996 -0.039
H[14C][18O]O[18O]- 1.103e-21 1.009e-21 -20.957 -20.996 -0.039
[14C]O2[18O]-2 9.844e-22 6.900e-22 -21.007 -21.161 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.923 -68.923 0.001
[18O]2 0.000e+00 0.000e+00 -71.924 -71.924 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.82* -19.68 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.13* -21.64 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.10* -30.96 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.77 -16.24 -1.47 [14C]O2
[14C]O[18O](g) -17.15* -18.94 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.63* -71.92 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.45* -7.74 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.24* -5.04 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.13* -10.44 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.87* -17.73 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.78* -12.93 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.63* -66.52 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.33* -69.22 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 43.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 42.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 43.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 2.68e-17 2.68e-17 5.36e-14
Ca[14C]O2[18O](s) 1.65e-19 1.65e-19 3.30e-16
Ca[14C]O[18O]2(s) 3.39e-22 3.39e-22 6.77e-19
Ca[14C][18O]3(s) 2.32e-25 2.31e-25 4.63e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9912 permil
R(13C) 1.11538e-02 -2.3601 permil
R(14C) 5.41301e-14 4.6033 pmc
R(18O) H2O(l) 1.99519e-03 -4.9927 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10740e-02 -9.4993 permil
R(14C) CO2(aq) 5.33576e-14 4.5376 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9927 permil
R(13C) HCO3- 1.11703e-02 -0.88204 permil
R(14C) HCO3- 5.42901e-14 4.6169 pmc
R(18O) CO3-2 1.99519e-03 -4.9927 permil
R(13C) CO3-2 1.11543e-02 -2.3159 permil
R(14C) CO3-2 5.41344e-14 4.6037 pmc
R(13C) CH4(aq) 1.10740e-02 -9.4993 permil
R(14C) CH4(aq) 5.33576e-14 4.5376 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11925e-02 1.0969 permil
R(14C) Calcite 5.45054e-14 4.6353 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7252e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.5543e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.088e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.513e-05 6.494e-05
[14C] 3.161e-16 3.152e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.076 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 36
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.245e-18
CH4 1.245e-18 1.247e-18 -17.905 -17.904 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.121e-13
H2 1.061e-13 1.062e-13 -12.974 -12.974 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.435 -66.434 0.001
O[18O] 0.000e+00 0.000e+00 -68.834 -68.833 0.001
[13C](-4) 1.379e-20
[13C]H4 1.379e-20 1.381e-20 -19.860 -19.860 0.001
[13C](4) 6.513e-05
H[13C]O3- 5.253e-05 4.807e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001
[13C]O3-2 3.122e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 6.645e-32
[14C]H4 6.645e-32 6.656e-32 -31.178 -31.177 0.001
[14C](4) 3.161e-16
H[14C]O3- 2.553e-16 2.336e-16 -15.593 -15.632 -0.039
[14C]O2 5.315e-17 5.324e-17 -16.274 -16.274 0.001
CaH[14C]O3+ 5.393e-18 4.948e-18 -17.268 -17.306 -0.037
H[14C]O2[18O]- 5.094e-19 4.661e-19 -18.293 -18.332 -0.039
H[14C]O[18O]O- 5.094e-19 4.661e-19 -18.293 -18.332 -0.039
H[14C][18O]O2- 5.094e-19 4.661e-19 -18.293 -18.332 -0.039
Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001
[14C]O[18O] 2.210e-19 2.214e-19 -18.656 -18.655 0.001
[14C]O3-2 1.515e-19 1.062e-19 -18.820 -18.974 -0.154
CaH[14C]O2[18O]+ 1.076e-20 9.872e-21 -19.968 -20.006 -0.037
CaH[14C]O[18O]O+ 1.076e-20 9.872e-21 -19.968 -20.006 -0.037
CaH[14C][18O]O2+ 1.076e-20 9.872e-21 -19.968 -20.006 -0.037
Ca[14C]O2[18O] 1.769e-21 1.772e-21 -20.752 -20.751 0.001
H[14C]O[18O]2- 1.016e-21 9.300e-22 -20.993 -21.032 -0.039
H[14C][18O]2O- 1.016e-21 9.300e-22 -20.993 -21.032 -0.039
H[14C][18O]O[18O]- 1.016e-21 9.300e-22 -20.993 -21.032 -0.039
[14C]O2[18O]-2 9.069e-22 6.356e-22 -21.042 -21.197 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.834 -68.833 0.001
[18O]2 0.000e+00 0.000e+00 -71.835 -71.834 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.00* -19.86 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.17* -21.67 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.32* -31.18 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.81 -16.27 -1.47 [14C]O2
[14C]O[18O](g) -17.19* -18.97 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.54* -71.83 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.48* -7.78 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.27* -5.08 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.17* -10.48 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.04* -17.90 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.82* -12.97 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.54* -66.43 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.24* -69.13 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 44.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 43.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 44.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11
Ca[14C]O3(s) 2.47e-17 2.47e-17 4.94e-14
Ca[14C]O2[18O](s) 1.52e-19 1.52e-19 3.04e-16
Ca[14C]O[18O]2(s) 3.12e-22 3.12e-22 6.24e-19
Ca[14C][18O]3(s) 2.13e-25 2.12e-25 4.27e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9911 permil
R(13C) 1.11547e-02 -2.2838 permil
R(14C) 4.98660e-14 4.2407 pmc
R(18O) H2O(l) 1.99519e-03 -4.9926 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10748e-02 -9.4235 permil
R(14C) CO2(aq) 4.91544e-14 4.1802 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9926 permil
R(13C) HCO3- 1.11712e-02 -0.80563 permil
R(14C) HCO3- 5.00134e-14 4.2532 pmc
R(18O) CO3-2 1.99519e-03 -4.9926 permil
R(13C) CO3-2 1.11552e-02 -2.2396 permil
R(14C) CO3-2 4.98699e-14 4.241 pmc
R(13C) CH4(aq) 1.10748e-02 -9.4235 permil
R(14C) CH4(aq) 4.91544e-14 4.1802 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11933e-02 1.1734 permil
R(14C) Calcite 5.02117e-14 4.2701 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7204e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.514e-05 6.495e-05
[14C] 2.912e-16 2.903e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.085 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.468e-18
CH4 1.468e-18 1.471e-18 -17.833 -17.833 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.210e-13
H2 1.105e-13 1.107e-13 -12.957 -12.956 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.471 -66.470 0.001
O[18O] 0.000e+00 0.000e+00 -68.870 -68.869 0.001
[13C](-4) 1.626e-20
[13C]H4 1.626e-20 1.629e-20 -19.789 -19.788 0.001
[13C](4) 6.514e-05
H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.591e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001
[13C]O3-2 3.122e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 7.216e-32
[14C]H4 7.216e-32 7.228e-32 -31.142 -31.141 0.001
[14C](4) 2.912e-16
H[14C]O3- 2.352e-16 2.152e-16 -15.629 -15.667 -0.039
[14C]O2 4.896e-17 4.904e-17 -16.310 -16.309 0.001
CaH[14C]O3+ 4.968e-18 4.558e-18 -17.304 -17.341 -0.037
H[14C]O2[18O]- 4.693e-19 4.294e-19 -18.329 -18.367 -0.039
H[14C]O[18O]O- 4.693e-19 4.294e-19 -18.329 -18.367 -0.039
H[14C][18O]O2- 4.693e-19 4.294e-19 -18.329 -18.367 -0.039
Ca[14C]O3 2.723e-19 2.728e-19 -18.565 -18.564 0.001
[14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.690 0.001
[14C]O3-2 1.396e-19 9.783e-20 -18.855 -19.010 -0.154
CaH[14C]O2[18O]+ 9.913e-21 9.095e-21 -20.004 -20.041 -0.037
CaH[14C]O[18O]O+ 9.913e-21 9.095e-21 -20.004 -20.041 -0.037
CaH[14C][18O]O2+ 9.913e-21 9.095e-21 -20.004 -20.041 -0.037
Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001
H[14C]O[18O]2- 9.363e-22 8.567e-22 -21.029 -21.067 -0.039
H[14C][18O]2O- 9.363e-22 8.567e-22 -21.029 -21.067 -0.039
H[14C][18O]O[18O]- 9.363e-22 8.567e-22 -21.029 -21.067 -0.039
[14C]O2[18O]-2 8.354e-22 5.856e-22 -21.078 -21.232 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.870 -68.869 0.001
[18O]2 0.000e+00 0.000e+00 -71.871 -71.870 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.93* -19.79 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.21* -21.71 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.28* -31.14 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.84 -16.31 -1.47 [14C]O2
[14C]O[18O](g) -17.22* -19.01 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.58* -71.87 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.52* -7.82 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.31* -5.12 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.20* -10.52 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.97* -17.83 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.81* -12.96 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.58* -66.47 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.28* -69.17 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 45.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 44.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 45.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.27e-17 2.27e-17 4.55e-14
Ca[14C]O2[18O](s) 1.40e-19 1.40e-19 2.80e-16
Ca[14C]O[18O]2(s) 2.87e-22 2.87e-22 5.75e-19
Ca[14C][18O]3(s) 1.97e-25 1.96e-25 3.93e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9909 permil
R(13C) 1.11555e-02 -2.2135 permil
R(14C) 4.59378e-14 3.9066 pmc
R(18O) H2O(l) 1.99519e-03 -4.9925 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10756e-02 -9.3537 permil
R(14C) CO2(aq) 4.52822e-14 3.8509 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9925 permil
R(13C) HCO3- 1.11720e-02 -0.73522 permil
R(14C) HCO3- 4.60735e-14 3.9182 pmc
R(18O) CO3-2 1.99519e-03 -4.9925 permil
R(13C) CO3-2 1.11559e-02 -2.1693 permil
R(14C) CO3-2 4.59414e-14 3.907 pmc
R(13C) CH4(aq) 1.10756e-02 -9.3537 permil
R(14C) CH4(aq) 4.52822e-14 3.8509 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11941e-02 1.244 permil
R(14C) Calcite 4.62562e-14 3.9337 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7567e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.514e-05 6.495e-05
[14C] 2.683e-16 2.675e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.082 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 45
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.406e-18
CH4 1.406e-18 1.408e-18 -17.852 -17.851 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.186e-13
H2 1.093e-13 1.095e-13 -12.961 -12.961 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.461 -66.461 0.001
O[18O] 0.000e+00 0.000e+00 -68.860 -68.860 0.001
[13C](-4) 1.557e-20
[13C]H4 1.557e-20 1.560e-20 -19.808 -19.807 0.001
[13C](4) 6.514e-05
H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001
[13C]O3-2 3.122e-08 2.188e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.214e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.214e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.214e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.091e-10 1.914e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 6.368e-32
[14C]H4 6.368e-32 6.378e-32 -31.196 -31.195 0.001
[14C](4) 2.683e-16
H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039
[14C]O2 4.511e-17 4.518e-17 -16.346 -16.345 0.001
CaH[14C]O3+ 4.577e-18 4.199e-18 -17.339 -17.377 -0.037
H[14C]O2[18O]- 4.323e-19 3.956e-19 -18.364 -18.403 -0.039
H[14C]O[18O]O- 4.323e-19 3.956e-19 -18.364 -18.403 -0.039
H[14C][18O]O2- 4.323e-19 3.956e-19 -18.364 -18.403 -0.039
Ca[14C]O3 2.509e-19 2.513e-19 -18.601 -18.600 0.001
[14C]O[18O] 1.876e-19 1.879e-19 -18.727 -18.726 0.001
[14C]O3-2 1.286e-19 9.012e-20 -18.891 -19.045 -0.154
CaH[14C]O2[18O]+ 9.132e-21 8.378e-21 -20.039 -20.077 -0.037
CaH[14C]O[18O]O+ 9.132e-21 8.378e-21 -20.039 -20.077 -0.037
CaH[14C][18O]O2+ 9.132e-21 8.378e-21 -20.039 -20.077 -0.037
Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001
H[14C]O[18O]2- 8.625e-22 7.892e-22 -21.064 -21.103 -0.039
H[14C][18O]2O- 8.625e-22 7.892e-22 -21.064 -21.103 -0.039
H[14C][18O]O[18O]- 8.625e-22 7.892e-22 -21.064 -21.103 -0.039
[14C]O2[18O]-2 7.696e-22 5.394e-22 -21.114 -21.268 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.860 -68.860 0.001
[18O]2 0.000e+00 0.000e+00 -71.861 -71.861 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.95* -19.81 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.24* -21.75 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.34* -31.20 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.88 -16.35 -1.47 [14C]O2
[14C]O[18O](g) -17.26* -19.05 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.57* -71.86 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.55* -7.85 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.34* -5.15 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.24* -10.55 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.99* -17.85 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.81* -12.96 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.57* -66.46 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.27* -69.16 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 46.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 45.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 46.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.09e-17 2.09e-17 4.19e-14
Ca[14C]O2[18O](s) 1.29e-19 1.29e-19 2.58e-16
Ca[14C]O[18O]2(s) 2.65e-22 2.65e-22 5.29e-19
Ca[14C][18O]3(s) 1.81e-25 1.80e-25 3.62e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9908 permil
R(13C) 1.11562e-02 -2.1488 permil
R(14C) 4.23190e-14 3.5989 pmc
R(18O) H2O(l) 1.99519e-03 -4.9923 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.016 permil
R(13C) CO2(aq) 1.10763e-02 -9.2894 permil
R(14C) CO2(aq) 4.17150e-14 3.5475 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9923 permil
R(13C) HCO3- 1.11727e-02 -0.67034 permil
R(14C) HCO3- 4.24440e-14 3.6095 pmc
R(18O) CO3-2 1.99519e-03 -4.9923 permil
R(13C) CO3-2 1.11567e-02 -2.1045 permil
R(14C) CO3-2 4.23223e-14 3.5992 pmc
R(13C) CH4(aq) 1.10763e-02 -9.2894 permil
R(14C) CH4(aq) 4.17150e-14 3.5475 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11948e-02 1.309 permil
R(14C) Calcite 4.26123e-14 3.6238 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7626e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.5543e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.515e-05 6.496e-05
[14C] 2.471e-16 2.464e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.114 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.536e-18
CH4 2.536e-18 2.540e-18 -17.596 -17.595 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.534e-13
H2 1.267e-13 1.269e-13 -12.897 -12.897 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.589 -66.589 0.001
O[18O] 0.000e+00 0.000e+00 -68.988 -68.988 0.001
[13C](-4) 2.809e-20
[13C]H4 2.809e-20 2.813e-20 -19.551 -19.551 0.001
[13C](4) 6.515e-05
H[13C]O3- 5.254e-05 4.808e-05 -4.279 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.592e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001
[13C]O3-2 3.122e-08 2.189e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 1.058e-31
[14C]H4 1.058e-31 1.060e-31 -30.976 -30.975 0.001
[14C](4) 2.471e-16
H[14C]O3- 1.996e-16 1.826e-16 -15.700 -15.738 -0.039
[14C]O2 4.155e-17 4.162e-17 -16.381 -16.381 0.001
CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.412 -0.037
H[14C]O2[18O]- 3.983e-19 3.644e-19 -18.400 -18.438 -0.039
H[14C]O[18O]O- 3.983e-19 3.644e-19 -18.400 -18.438 -0.039
H[14C][18O]O2- 3.983e-19 3.644e-19 -18.400 -18.438 -0.039
Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001
[14C]O[18O] 1.728e-19 1.731e-19 -18.762 -18.762 0.001
[14C]O3-2 1.184e-19 8.302e-20 -18.926 -19.081 -0.154
CaH[14C]O2[18O]+ 8.413e-21 7.718e-21 -20.075 -20.112 -0.037
CaH[14C]O[18O]O+ 8.413e-21 7.718e-21 -20.075 -20.112 -0.037
CaH[14C][18O]O2+ 8.413e-21 7.718e-21 -20.075 -20.112 -0.037
Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001
H[14C]O[18O]2- 7.946e-22 7.270e-22 -21.100 -21.138 -0.039
H[14C][18O]2O- 7.946e-22 7.270e-22 -21.100 -21.138 -0.039
H[14C][18O]O[18O]- 7.946e-22 7.270e-22 -21.100 -21.138 -0.039
[14C]O2[18O]-2 7.090e-22 4.969e-22 -21.149 -21.304 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.988 -68.988 0.001
[18O]2 0.000e+00 0.000e+00 -71.989 -71.989 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.69* -19.55 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.28* -21.78 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.11* -30.97 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.91 -16.38 -1.47 [14C]O2
[14C]O[18O](g) -17.29* -19.08 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.70* -71.99 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.59* -7.89 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.38* -5.19 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.28* -10.59 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.74* -17.60 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.75* -12.90 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.70* -66.59 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.40* -69.29 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 47.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 46.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 47.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.93e-17 1.93e-17 3.86e-14
Ca[14C]O2[18O](s) 1.19e-19 1.19e-19 2.38e-16
Ca[14C]O[18O]2(s) 2.44e-22 2.44e-22 4.88e-19
Ca[14C][18O]3(s) 1.67e-25 1.66e-25 3.34e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9907 permil
R(13C) 1.11568e-02 -2.0891 permil
R(14C) 3.89853e-14 3.3154 pmc
R(18O) H2O(l) 1.99519e-03 -4.9922 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10770e-02 -9.2301 permil
R(14C) CO2(aq) 3.84289e-14 3.2681 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9922 permil
R(13C) HCO3- 1.11734e-02 -0.61055 permil
R(14C) HCO3- 3.91005e-14 3.3252 pmc
R(18O) CO3-2 1.99519e-03 -4.9922 permil
R(13C) CO3-2 1.11573e-02 -2.0448 permil
R(14C) CO3-2 3.89883e-14 3.3157 pmc
R(13C) CH4(aq) 1.10770e-02 -9.2301 permil
R(14C) CH4(aq) 3.84289e-14 3.2681 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11955e-02 1.3689 permil
R(14C) Calcite 3.92555e-14 3.3384 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7091e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.515e-05 6.496e-05
[14C] 2.277e-16 2.270e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.072 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.154e-18
CH4 1.154e-18 1.155e-18 -17.938 -17.937 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.081e-13
H2 1.040e-13 1.042e-13 -12.983 -12.982 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.418 -66.418 0.001
O[18O] 0.000e+00 0.000e+00 -68.817 -68.817 0.001
[13C](-4) 1.278e-20
[13C]H4 1.278e-20 1.280e-20 -19.894 -19.893 0.001
[13C](4) 6.515e-05
H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 4.433e-32
[14C]H4 4.433e-32 4.440e-32 -31.353 -31.353 0.001
[14C](4) 2.277e-16
H[14C]O3- 1.839e-16 1.682e-16 -15.735 -15.774 -0.039
[14C]O2 3.828e-17 3.834e-17 -16.417 -16.416 0.001
CaH[14C]O3+ 3.884e-18 3.564e-18 -17.411 -17.448 -0.037
H[14C]O2[18O]- 3.669e-19 3.357e-19 -18.435 -18.474 -0.039
H[14C]O[18O]O- 3.669e-19 3.357e-19 -18.435 -18.474 -0.039
H[14C][18O]O2- 3.669e-19 3.357e-19 -18.435 -18.474 -0.039
Ca[14C]O3 2.129e-19 2.132e-19 -18.672 -18.671 0.001
[14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001
[14C]O3-2 1.091e-19 7.648e-20 -18.962 -19.116 -0.154
CaH[14C]O2[18O]+ 7.750e-21 7.110e-21 -20.111 -20.148 -0.037
CaH[14C]O[18O]O+ 7.750e-21 7.110e-21 -20.111 -20.148 -0.037
CaH[14C][18O]O2+ 7.750e-21 7.110e-21 -20.111 -20.148 -0.037
Ca[14C]O2[18O] 1.274e-21 1.276e-21 -20.895 -20.894 0.001
H[14C]O[18O]2- 7.320e-22 6.698e-22 -21.135 -21.174 -0.039
H[14C][18O]2O- 7.320e-22 6.698e-22 -21.135 -21.174 -0.039
H[14C][18O]O[18O]- 7.320e-22 6.698e-22 -21.135 -21.174 -0.039
[14C]O2[18O]-2 6.531e-22 4.578e-22 -21.185 -21.339 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.817 -68.817 0.001
[18O]2 0.000e+00 0.000e+00 -71.818 -71.818 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.03* -19.89 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.31* -21.82 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.49* -31.35 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.95 -16.42 -1.47 [14C]O2
[14C]O[18O](g) -17.33* -19.12 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.53* -71.82 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.62* -7.92 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.41* -5.22 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.31* -10.62 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.08* -17.94 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.83* -12.98 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.53* -66.42 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.23* -69.12 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 48.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 47.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 48.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.78e-17 1.78e-17 3.55e-14
Ca[14C]O2[18O](s) 1.09e-19 1.09e-19 2.19e-16
Ca[14C]O[18O]2(s) 2.25e-22 2.25e-22 4.49e-19
Ca[14C][18O]3(s) 1.54e-25 1.53e-25 3.07e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9905 permil
R(13C) 1.11575e-02 -2.034 permil
R(14C) 3.59142e-14 3.0542 pmc
R(18O) H2O(l) 1.99519e-03 -4.9921 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10776e-02 -9.1755 permil
R(14C) CO2(aq) 3.54016e-14 3.0106 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9921 permil
R(13C) HCO3- 1.11740e-02 -0.55546 permil
R(14C) HCO3- 3.60203e-14 3.0632 pmc
R(18O) CO3-2 1.99519e-03 -4.9921 permil
R(13C) CO3-2 1.11580e-02 -1.9897 permil
R(14C) CO3-2 3.59170e-14 3.0545 pmc
R(13C) CH4(aq) 1.10776e-02 -9.1755 permil
R(14C) CH4(aq) 3.54016e-14 3.0106 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11961e-02 1.4241 permil
R(14C) Calcite 3.61631e-14 3.0754 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7978e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.515e-05 6.496e-05
[14C] 2.097e-16 2.091e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.011 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 41
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.799e-19
CH4 3.799e-19 3.806e-19 -18.420 -18.420 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.576e-13
H2 7.882e-14 7.895e-14 -13.103 -13.103 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.177 -66.176 0.001
O[18O] 0.000e+00 0.000e+00 -68.576 -68.575 0.001
[13C](-4) 4.209e-21
[13C]H4 4.209e-21 4.216e-21 -20.376 -20.375 0.001
[13C](4) 6.515e-05
H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.593e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 1.345e-32
[14C]H4 1.345e-32 1.347e-32 -31.871 -31.871 0.001
[14C](4) 2.097e-16
H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039
[14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001
CaH[14C]O3+ 3.578e-18 3.283e-18 -17.446 -17.484 -0.037
H[14C]O2[18O]- 3.380e-19 3.092e-19 -18.471 -18.510 -0.039
H[14C]O[18O]O- 3.380e-19 3.092e-19 -18.471 -18.510 -0.039
H[14C][18O]O2- 3.380e-19 3.092e-19 -18.471 -18.510 -0.039
Ca[14C]O3 1.961e-19 1.964e-19 -18.707 -18.707 0.001
[14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001
[14C]O3-2 1.005e-19 7.046e-20 -18.998 -19.152 -0.154
CaH[14C]O2[18O]+ 7.139e-21 6.550e-21 -20.146 -20.184 -0.037
CaH[14C]O[18O]O+ 7.139e-21 6.550e-21 -20.146 -20.184 -0.037
CaH[14C][18O]O2+ 7.139e-21 6.550e-21 -20.146 -20.184 -0.037
Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001
H[14C]O[18O]2- 6.743e-22 6.170e-22 -21.171 -21.210 -0.039
H[14C][18O]2O- 6.743e-22 6.170e-22 -21.171 -21.210 -0.039
H[14C][18O]O[18O]- 6.743e-22 6.170e-22 -21.171 -21.210 -0.039
[14C]O2[18O]-2 6.017e-22 4.217e-22 -21.221 -21.375 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.576 -68.575 0.001
[18O]2 0.000e+00 0.000e+00 -71.577 -71.576 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.52* -20.38 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.35* -21.85 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.01* -31.87 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.98 -16.45 -1.47 [14C]O2
[14C]O[18O](g) -17.36* -19.15 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.29* -71.58 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.66* -7.96 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.45* -5.26 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.35* -10.66 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.56* -18.42 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.95* -13.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.28* -66.18 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.98* -68.88 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 49.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 48.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 49.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.64e-17 1.64e-17 3.27e-14
Ca[14C]O2[18O](s) 1.01e-19 1.01e-19 2.02e-16
Ca[14C]O[18O]2(s) 2.07e-22 2.07e-22 4.14e-19
Ca[14C][18O]3(s) 1.42e-25 1.41e-25 2.83e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9904 permil
R(13C) 1.11580e-02 -1.9834 permil
R(14C) 3.30850e-14 2.8136 pmc
R(18O) H2O(l) 1.99519e-03 -4.9919 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10782e-02 -9.1252 permil
R(14C) CO2(aq) 3.26128e-14 2.7735 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9919 permil
R(13C) HCO3- 1.11746e-02 -0.50469 permil
R(14C) HCO3- 3.31828e-14 2.8219 pmc
R(18O) CO3-2 1.99519e-03 -4.9919 permil
R(13C) CO3-2 1.11585e-02 -1.9391 permil
R(14C) CO3-2 3.30876e-14 2.8138 pmc
R(13C) CH4(aq) 1.10782e-02 -9.1252 permil
R(14C) CH4(aq) 3.26128e-14 2.7735 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11967e-02 1.475 permil
R(14C) Calcite 3.33143e-14 2.8331 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7091e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 2.065e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.516e-05 6.497e-05
[14C] 1.932e-16 1.926e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.910 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 32
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.878e-20
CH4 5.878e-20 5.887e-20 -19.231 -19.230 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.886e-14
H2 4.943e-14 4.951e-14 -13.306 -13.305 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.772 -65.771 0.001
O[18O] 0.000e+00 0.000e+00 -68.171 -68.170 0.001
[13C](-4) 6.511e-22
[13C]H4 6.511e-22 6.522e-22 -21.186 -21.186 0.001
[13C](4) 6.516e-05
H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 1.917e-33
[14C]H4 1.917e-33 1.920e-33 -32.717 -32.717 0.001
[14C](4) 1.932e-16
H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039
[14C]O2 3.249e-17 3.254e-17 -16.488 -16.488 0.001
CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037
H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039
H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039
H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039
Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001
[14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001
[14C]O3-2 9.260e-20 6.491e-20 -19.033 -19.188 -0.154
CaH[14C]O2[18O]+ 6.577e-21 6.034e-21 -20.182 -20.219 -0.037
CaH[14C]O[18O]O+ 6.577e-21 6.034e-21 -20.182 -20.219 -0.037
CaH[14C][18O]O2+ 6.577e-21 6.034e-21 -20.182 -20.219 -0.037
Ca[14C]O2[18O] 1.081e-21 1.083e-21 -20.966 -20.965 0.001
H[14C]O[18O]2- 6.212e-22 5.684e-22 -21.207 -21.245 -0.039
H[14C][18O]2O- 6.212e-22 5.684e-22 -21.207 -21.245 -0.039
H[14C][18O]O[18O]- 6.212e-22 5.684e-22 -21.207 -21.245 -0.039
[14C]O2[18O]-2 5.543e-22 3.885e-22 -21.256 -21.411 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.171 -68.170 0.001
[18O]2 0.000e+00 0.000e+00 -71.172 -71.171 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.33* -21.19 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.38* -21.89 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.86* -32.72 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.02 -16.49 -1.47 [14C]O2
[14C]O[18O](g) -17.40* -19.19 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.88* -71.17 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.70* -7.99 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.48* -5.29 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.38* -10.69 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.37* -19.23 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.16* -13.31 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.88* -65.77 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.58* -68.47 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 50.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 49.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 50.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.51e-17 1.51e-17 3.02e-14
Ca[14C]O2[18O](s) 9.29e-20 9.29e-20 1.86e-16
Ca[14C]O[18O]2(s) 1.91e-22 1.91e-22 3.81e-19
Ca[14C][18O]3(s) 1.30e-25 1.29e-25 2.61e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9903 permil
R(13C) 1.11585e-02 -1.9366 permil
R(14C) 3.04787e-14 2.592 pmc
R(18O) H2O(l) 1.99519e-03 -4.9918 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10787e-02 -9.0788 permil
R(14C) CO2(aq) 3.00437e-14 2.555 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9918 permil
R(13C) HCO3- 1.11751e-02 -0.45791 permil
R(14C) HCO3- 3.05688e-14 2.5996 pmc
R(18O) CO3-2 1.99519e-03 -4.9918 permil
R(13C) CO3-2 1.11590e-02 -1.8923 permil
R(14C) CO3-2 3.04811e-14 2.5922 pmc
R(13C) CH4(aq) 1.10787e-02 -9.0788 permil
R(14C) CH4(aq) 3.00437e-14 2.555 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11972e-02 1.5218 permil
R(14C) Calcite 3.06900e-14 2.6099 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.5321e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.516e-05 6.497e-05
[14C] 1.780e-16 1.775e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.898 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.690e-20
CH4 4.690e-20 4.698e-20 -19.329 -19.328 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.344e-14
H2 4.672e-14 4.680e-14 -13.331 -13.330 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.723 -65.722 0.001
O[18O] 0.000e+00 0.000e+00 -68.122 -68.121 0.001
[13C](-4) 5.196e-22
[13C]H4 5.196e-22 5.205e-22 -21.284 -21.284 0.001
[13C](4) 6.516e-05
H[13C]O3- 5.255e-05 4.809e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 1.409e-33
[14C]H4 1.409e-33 1.411e-33 -32.851 -32.850 0.001
[14C](4) 1.780e-16
H[14C]O3- 1.438e-16 1.315e-16 -15.842 -15.881 -0.039
[14C]O2 2.993e-17 2.998e-17 -16.524 -16.523 0.001
CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037
H[14C]O2[18O]- 2.868e-19 2.624e-19 -18.542 -18.581 -0.039
H[14C]O[18O]O- 2.868e-19 2.624e-19 -18.542 -18.581 -0.039
H[14C][18O]O2- 2.868e-19 2.624e-19 -18.542 -18.581 -0.039
Ca[14C]O3 1.664e-19 1.667e-19 -18.779 -18.778 0.001
[14C]O[18O] 1.244e-19 1.247e-19 -18.905 -18.904 0.001
[14C]O3-2 8.531e-20 5.979e-20 -19.069 -19.223 -0.154
CaH[14C]O2[18O]+ 6.059e-21 5.559e-21 -20.218 -20.255 -0.037
CaH[14C]O[18O]O+ 6.059e-21 5.559e-21 -20.218 -20.255 -0.037
CaH[14C][18O]O2+ 6.059e-21 5.559e-21 -20.218 -20.255 -0.037
Ca[14C]O2[18O] 9.963e-22 9.979e-22 -21.002 -21.001 0.001
H[14C]O[18O]2- 5.723e-22 5.236e-22 -21.242 -21.281 -0.039
H[14C][18O]2O- 5.723e-22 5.236e-22 -21.242 -21.281 -0.039
H[14C][18O]O[18O]- 5.723e-22 5.236e-22 -21.242 -21.281 -0.039
[14C]O2[18O]-2 5.106e-22 3.579e-22 -21.292 -21.446 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.122 -68.121 0.001
[18O]2 0.000e+00 0.000e+00 -71.123 -71.122 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.42* -21.28 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.42* -21.92 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.99* -32.85 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.05 -16.52 -1.47 [14C]O2
[14C]O[18O](g) -17.44* -19.22 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.83* -71.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.73* -8.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.52* -5.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.42* -10.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.47* -19.33 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.18* -13.33 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.83* -65.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.53* -68.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 51.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 50.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 51.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.39e-17 1.39e-17 2.78e-14
Ca[14C]O2[18O](s) 8.56e-20 8.56e-20 1.71e-16
Ca[14C]O[18O]2(s) 1.76e-22 1.76e-22 3.51e-19
Ca[14C][18O]3(s) 1.20e-25 1.19e-25 2.40e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9901 permil
R(13C) 1.11590e-02 -1.8936 permil
R(14C) 2.80777e-14 2.3878 pmc
R(18O) H2O(l) 1.99519e-03 -4.9916 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10792e-02 -9.0361 permil
R(14C) CO2(aq) 2.76770e-14 2.3537 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9916 permil
R(13C) HCO3- 1.11756e-02 -0.4148 permil
R(14C) HCO3- 2.81607e-14 2.3948 pmc
R(18O) CO3-2 1.99519e-03 -4.9916 permil
R(13C) CO3-2 1.11595e-02 -1.8493 permil
R(14C) CO3-2 2.80799e-14 2.388 pmc
R(13C) CH4(aq) 1.10792e-02 -9.0361 permil
R(14C) CH4(aq) 2.76770e-14 2.3537 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11977e-02 1.565 permil
R(14C) Calcite 2.82723e-14 2.4043 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7685e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.516e-05 6.497e-05
[14C] 1.640e-16 1.635e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.985 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 34
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.322e-19
CH4 2.322e-19 2.325e-19 -18.634 -18.634 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.394e-13
H2 6.969e-14 6.980e-14 -13.157 -13.156 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.070 -66.069 0.001
O[18O] 0.000e+00 0.000e+00 -68.469 -68.468 0.001
[13C](-4) 2.572e-21
[13C]H4 2.572e-21 2.576e-21 -20.590 -20.589 0.001
[13C](4) 6.516e-05
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 6.425e-33
[14C]H4 6.425e-33 6.436e-33 -32.192 -32.191 0.001
[14C](4) 1.640e-16
H[14C]O3- 1.324e-16 1.212e-16 -15.878 -15.917 -0.039
[14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001
CaH[14C]O3+ 2.798e-18 2.567e-18 -17.553 -17.591 -0.037
H[14C]O2[18O]- 2.642e-19 2.418e-19 -18.578 -18.617 -0.039
H[14C]O[18O]O- 2.642e-19 2.418e-19 -18.578 -18.617 -0.039
H[14C][18O]O2- 2.642e-19 2.418e-19 -18.578 -18.617 -0.039
Ca[14C]O3 1.533e-19 1.536e-19 -18.814 -18.814 0.001
[14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001
[14C]O3-2 7.859e-20 5.508e-20 -19.105 -19.259 -0.154
CaH[14C]O2[18O]+ 5.582e-21 5.121e-21 -20.253 -20.291 -0.037
CaH[14C]O[18O]O+ 5.582e-21 5.121e-21 -20.253 -20.291 -0.037
CaH[14C][18O]O2+ 5.582e-21 5.121e-21 -20.253 -20.291 -0.037
Ca[14C]O2[18O] 9.178e-22 9.193e-22 -21.037 -21.037 0.001
H[14C]O[18O]2- 5.272e-22 4.824e-22 -21.278 -21.317 -0.039
H[14C][18O]2O- 5.272e-22 4.824e-22 -21.278 -21.317 -0.039
H[14C][18O]O[18O]- 5.272e-22 4.824e-22 -21.278 -21.317 -0.039
[14C]O2[18O]-2 4.704e-22 3.297e-22 -21.328 -21.482 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.469 -68.468 0.001
[18O]2 0.000e+00 0.000e+00 -71.470 -71.470 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.73* -20.59 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.46* -21.96 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.33* -32.19 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.09 -16.56 -1.47 [14C]O2
[14C]O[18O](g) -17.47* -19.26 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.18* -71.47 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.77* -8.06 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.56* -5.36 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.45* -10.76 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.77* -18.63 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.01* -13.16 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.18* -66.07 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.88* -68.77 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 52.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 51.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 52.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.28e-17 1.28e-17 2.56e-14
Ca[14C]O2[18O](s) 7.88e-20 7.88e-20 1.58e-16
Ca[14C]O[18O]2(s) 1.62e-22 1.62e-22 3.24e-19
Ca[14C][18O]3(s) 1.11e-25 1.10e-25 2.21e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.99 permil
R(13C) 1.11595e-02 -1.8539 permil
R(14C) 2.58659e-14 2.1997 pmc
R(18O) H2O(l) 1.99519e-03 -4.9915 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10796e-02 -8.9967 permil
R(14C) CO2(aq) 2.54967e-14 2.1683 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9915 permil
R(13C) HCO3- 1.11760e-02 -0.37508 permil
R(14C) HCO3- 2.59423e-14 2.2062 pmc
R(18O) CO3-2 1.99519e-03 -4.9915 permil
R(13C) CO3-2 1.11600e-02 -1.8096 permil
R(14C) CO3-2 2.58679e-14 2.1999 pmc
R(13C) CH4(aq) 1.10796e-02 -8.9967 permil
R(14C) CH4(aq) 2.54967e-14 2.1683 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11981e-02 1.6048 permil
R(14C) Calcite 2.60452e-14 2.2149 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7111e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.6613e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.517e-05 6.498e-05
[14C] 1.510e-16 1.506e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.971 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.805e-19
CH4 1.805e-19 1.808e-19 -18.743 -18.743 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.309e-13
H2 6.544e-14 6.554e-14 -13.184 -13.183 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.016 -66.015 0.001
O[18O] 0.000e+00 0.000e+00 -68.415 -68.414 0.001
[13C](-4) 2.000e-21
[13C]H4 2.000e-21 2.003e-21 -20.699 -20.698 0.001
[13C](4) 6.517e-05
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 4.602e-33
[14C]H4 4.602e-33 4.610e-33 -32.337 -32.336 0.001
[14C](4) 1.510e-16
H[14C]O3- 1.220e-16 1.116e-16 -15.914 -15.952 -0.039
[14C]O2 2.540e-17 2.544e-17 -16.595 -16.594 0.001
CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037
H[14C]O2[18O]- 2.434e-19 2.227e-19 -18.614 -18.652 -0.039
H[14C]O[18O]O- 2.434e-19 2.227e-19 -18.614 -18.652 -0.039
H[14C][18O]O2- 2.434e-19 2.227e-19 -18.614 -18.652 -0.039
Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001
[14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001
[14C]O3-2 7.240e-20 5.074e-20 -19.140 -19.295 -0.154
CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037
CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037
CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037
Ca[14C]O2[18O] 8.455e-22 8.469e-22 -21.073 -21.072 0.001
H[14C]O[18O]2- 4.857e-22 4.444e-22 -21.314 -21.352 -0.039
H[14C][18O]2O- 4.857e-22 4.444e-22 -21.314 -21.352 -0.039
H[14C][18O]O[18O]- 4.857e-22 4.444e-22 -21.314 -21.352 -0.039
[14C]O2[18O]-2 4.333e-22 3.037e-22 -21.363 -21.518 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.415 -68.414 0.001
[18O]2 0.000e+00 0.000e+00 -71.416 -71.415 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.84* -20.70 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.49* -21.99 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.48* -32.34 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.13 -16.59 -1.47 [14C]O2
[14C]O[18O](g) -17.51* -19.29 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.12* -71.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.80* -8.10 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.59* -5.40 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.49* -10.80 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.88* -18.74 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.03* -13.18 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.12* -66.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.82* -68.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 53.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 52.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 53.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.18e-17 1.18e-17 2.36e-14
Ca[14C]O2[18O](s) 7.26e-20 7.26e-20 1.45e-16
Ca[14C]O[18O]2(s) 1.49e-22 1.49e-22 2.98e-19
Ca[14C][18O]3(s) 1.02e-25 1.01e-25 2.04e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9898 permil
R(13C) 1.11599e-02 -1.8174 permil
R(14C) 2.38283e-14 2.0264 pmc
R(18O) H2O(l) 1.99519e-03 -4.9914 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10800e-02 -8.9604 permil
R(14C) CO2(aq) 2.34882e-14 1.9975 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9914 permil
R(13C) HCO3- 1.11764e-02 -0.33847 permil
R(14C) HCO3- 2.38987e-14 2.0324 pmc
R(18O) CO3-2 1.99519e-03 -4.9914 permil
R(13C) CO3-2 1.11604e-02 -1.7731 permil
R(14C) CO3-2 2.38301e-14 2.0266 pmc
R(13C) CH4(aq) 1.10800e-02 -8.9604 permil
R(14C) CH4(aq) 2.34882e-14 1.9975 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11986e-02 1.6415 permil
R(14C) Calcite 2.39934e-14 2.0405 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6895e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.517e-05 6.498e-05
[14C] 1.391e-16 1.387e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.004 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 29
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.329e-19
CH4 3.329e-19 3.335e-19 -18.478 -18.477 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.525e-13
H2 7.626e-14 7.638e-14 -13.118 -13.117 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.148 -66.148 0.001
O[18O] 0.000e+00 0.000e+00 -68.547 -68.547 0.001
[13C](-4) 3.689e-21
[13C]H4 3.689e-21 3.695e-21 -20.433 -20.432 0.001
[13C](4) 6.517e-05
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001
[13C]O3-2 3.123e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 7.819e-33
[14C]H4 7.819e-33 7.832e-33 -32.107 -32.106 0.001
[14C](4) 1.391e-16
H[14C]O3- 1.124e-16 1.028e-16 -15.949 -15.988 -0.039
[14C]O2 2.340e-17 2.344e-17 -16.631 -16.630 0.001
CaH[14C]O3+ 2.374e-18 2.178e-18 -17.624 -17.662 -0.037
H[14C]O2[18O]- 2.242e-19 2.052e-19 -18.649 -18.688 -0.039
H[14C]O[18O]O- 2.242e-19 2.052e-19 -18.649 -18.688 -0.039
H[14C][18O]O2- 2.242e-19 2.052e-19 -18.649 -18.688 -0.039
Ca[14C]O3 1.301e-19 1.303e-19 -18.886 -18.885 0.001
[14C]O[18O] 9.729e-20 9.745e-20 -19.012 -19.011 0.001
[14C]O3-2 6.669e-20 4.675e-20 -19.176 -19.330 -0.154
CaH[14C]O2[18O]+ 4.737e-21 4.346e-21 -20.325 -20.362 -0.037
CaH[14C]O[18O]O+ 4.737e-21 4.346e-21 -20.325 -20.362 -0.037
CaH[14C][18O]O2+ 4.737e-21 4.346e-21 -20.325 -20.362 -0.037
Ca[14C]O2[18O] 7.789e-22 7.801e-22 -21.109 -21.108 0.001
H[14C]O[18O]2- 4.474e-22 4.094e-22 -21.349 -21.388 -0.039
H[14C][18O]2O- 4.474e-22 4.094e-22 -21.349 -21.388 -0.039
H[14C][18O]O[18O]- 4.474e-22 4.094e-22 -21.349 -21.388 -0.039
[14C]O2[18O]-2 3.992e-22 2.798e-22 -21.399 -21.553 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.547 -68.547 0.001
[18O]2 0.000e+00 0.000e+00 -71.548 -71.548 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.57* -20.43 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.53* -22.03 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.25* -32.11 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.16 -16.63 -1.47 [14C]O2
[14C]O[18O](g) -17.54* -19.33 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.26* -71.55 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.84* -8.14 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.63* -5.44 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.53* -10.84 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.62* -18.48 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.97* -13.12 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.26* -66.15 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.96* -68.85 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 54.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 53.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 54.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.09e-17 1.09e-17 2.17e-14
Ca[14C]O2[18O](s) 6.69e-20 6.69e-20 1.34e-16
Ca[14C]O[18O]2(s) 1.37e-22 1.37e-22 2.75e-19
Ca[14C][18O]3(s) 9.39e-26 9.29e-26 1.88e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9897 permil
R(13C) 1.11603e-02 -1.7837 permil
R(14C) 2.19512e-14 1.8668 pmc
R(18O) H2O(l) 1.99519e-03 -4.9912 permil
R(18O) OH- 1.92123e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10804e-02 -8.927 permil
R(14C) CO2(aq) 2.16379e-14 1.8401 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9912 permil
R(13C) HCO3- 1.11768e-02 -0.30474 permil
R(14C) HCO3- 2.20160e-14 1.8723 pmc
R(18O) CO3-2 1.99519e-03 -4.9912 permil
R(13C) CO3-2 1.11608e-02 -1.7394 permil
R(14C) CO3-2 2.19529e-14 1.8669 pmc
R(13C) CH4(aq) 1.10804e-02 -8.927 permil
R(14C) CH4(aq) 2.16379e-14 1.8401 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11989e-02 1.6753 permil
R(14C) Calcite 2.21033e-14 1.8797 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6791e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.8866e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.517e-05 6.498e-05
[14C] 1.282e-16 1.278e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.894 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 51
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.415e-20
CH4 4.415e-20 4.422e-20 -19.355 -19.354 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.204e-14
H2 4.602e-14 4.609e-14 -13.337 -13.336 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.710 -65.709 0.001
O[18O] 0.000e+00 0.000e+00 -68.109 -68.108 0.001
[13C](-4) 4.892e-22
[13C]H4 4.892e-22 4.900e-22 -21.311 -21.310 0.001
[13C](4) 6.517e-05
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001
[13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 9.553e-34
[14C]H4 9.553e-34 9.568e-34 -33.020 -33.019 0.001
[14C](4) 1.282e-16
H[14C]O3- 1.035e-16 9.473e-17 -15.985 -16.023 -0.039
[14C]O2 2.155e-17 2.159e-17 -16.666 -16.666 0.001
CaH[14C]O3+ 2.187e-18 2.007e-18 -17.660 -17.698 -0.037
H[14C]O2[18O]- 2.066e-19 1.890e-19 -18.685 -18.724 -0.039
H[14C]O[18O]O- 2.066e-19 1.890e-19 -18.685 -18.724 -0.039
H[14C][18O]O2- 2.066e-19 1.890e-19 -18.685 -18.724 -0.039
Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.921 0.001
[14C]O[18O] 8.963e-20 8.977e-20 -19.048 -19.047 0.001
[14C]O3-2 6.144e-20 4.306e-20 -19.212 -19.366 -0.154
CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037
CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037
CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037
Ca[14C]O2[18O] 7.175e-22 7.187e-22 -21.144 -21.143 0.001
H[14C]O[18O]2- 4.122e-22 3.771e-22 -21.385 -21.424 -0.039
H[14C][18O]2O- 4.122e-22 3.771e-22 -21.385 -21.424 -0.039
H[14C][18O]O[18O]- 4.122e-22 3.771e-22 -21.385 -21.424 -0.039
[14C]O2[18O]-2 3.678e-22 2.578e-22 -21.434 -21.589 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.109 -68.108 0.001
[18O]2 0.000e+00 0.000e+00 -71.110 -71.109 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.45* -21.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.56* -22.07 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.16* -33.02 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.20 -16.67 -1.47 [14C]O2
[14C]O[18O](g) -17.58* -19.37 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.82* -71.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.87* -8.17 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.66* -5.47 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.56* -10.87 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.49* -19.35 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.19* -13.34 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.82* -65.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.52* -68.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 55.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 54.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 55.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.00e-17 1.00e-17 2.00e-14
Ca[14C]O2[18O](s) 6.16e-20 6.16e-20 1.23e-16
Ca[14C]O[18O]2(s) 1.26e-22 1.26e-22 2.53e-19
Ca[14C][18O]3(s) 8.65e-26 8.55e-26 1.73e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9896 permil
R(13C) 1.11606e-02 -1.7527 permil
R(14C) 2.02219e-14 1.7197 pmc
R(18O) H2O(l) 1.99519e-03 -4.9911 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10807e-02 -8.8961 permil
R(14C) CO2(aq) 1.99333e-14 1.6952 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9911 permil
R(13C) HCO3- 1.11771e-02 -0.27366 permil
R(14C) HCO3- 2.02817e-14 1.7248 pmc
R(18O) CO3-2 1.99519e-03 -4.9911 permil
R(13C) CO3-2 1.11611e-02 -1.7084 permil
R(14C) CO3-2 2.02235e-14 1.7199 pmc
R(13C) CH4(aq) 1.10807e-02 -8.8961 permil
R(14C) CH4(aq) 1.99333e-14 1.6952 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11993e-02 1.7064 permil
R(14C) Calcite 2.03621e-14 1.7316 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6882e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.517e-05 6.498e-05
[14C] 1.181e-16 1.177e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.634 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.630e-22
CH4 3.630e-22 3.636e-22 -21.440 -21.439 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.771e-14
H2 1.386e-14 1.388e-14 -13.858 -13.858 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.667 -64.667 0.001
O[18O] 0.000e+00 0.000e+00 -67.066 -67.066 0.001
[13C](-4) 4.022e-24
[13C]H4 4.022e-24 4.029e-24 -23.396 -23.395 0.001
[13C](4) 6.517e-05
H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.092e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.154
[14C](-4) 7.235e-36
[14C]H4 7.235e-36 7.247e-36 -35.141 -35.140 0.001
[14C](4) 1.181e-16
H[14C]O3- 9.538e-17 8.727e-17 -16.021 -16.059 -0.039
[14C]O2 1.986e-17 1.989e-17 -16.702 -16.701 0.001
CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037
H[14C]O2[18O]- 1.903e-19 1.741e-19 -18.721 -18.759 -0.039
H[14C]O[18O]O- 1.903e-19 1.741e-19 -18.721 -18.759 -0.039
H[14C][18O]O2- 1.903e-19 1.741e-19 -18.721 -18.759 -0.039
Ca[14C]O3 1.104e-19 1.106e-19 -18.957 -18.956 0.001
[14C]O[18O] 8.257e-20 8.270e-20 -19.083 -19.082 0.001
[14C]O3-2 5.660e-20 3.967e-20 -19.247 -19.402 -0.154
CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037
CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037
CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037
Ca[14C]O2[18O] 6.610e-22 6.621e-22 -21.180 -21.179 0.001
H[14C]O[18O]2- 3.797e-22 3.474e-22 -21.421 -21.459 -0.039
H[14C][18O]2O- 3.797e-22 3.474e-22 -21.421 -21.459 -0.039
H[14C][18O]O[18O]- 3.797e-22 3.474e-22 -21.421 -21.459 -0.039
[14C]O2[18O]-2 3.388e-22 2.375e-22 -21.470 -21.624 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.066 -67.066 0.001
[18O]2 0.000e+00 0.000e+00 -70.067 -70.067 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.53* -23.39 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.60* -22.10 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -32.28* -35.14 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.23 -16.70 -1.47 [14C]O2
[14C]O[18O](g) -17.61* -19.40 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.78* -70.07 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.91* -8.21 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.70* -5.51 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.60* -10.91 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.58* -21.44 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.71* -13.86 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.77* -64.67 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.47* -67.37 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 56.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 55.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 56.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 9.22e-18 9.22e-18 1.84e-14
Ca[14C]O2[18O](s) 5.68e-20 5.68e-20 1.14e-16
Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.33e-19
Ca[14C][18O]3(s) 7.97e-26 7.87e-26 1.59e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9894 permil
R(13C) 1.11609e-02 -1.7241 permil
R(14C) 1.86289e-14 1.5842 pmc
R(18O) H2O(l) 1.99519e-03 -4.9909 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10811e-02 -8.8677 permil
R(14C) CO2(aq) 1.83631e-14 1.5616 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9909 permil
R(13C) HCO3- 1.11775e-02 -0.24502 permil
R(14C) HCO3- 1.86840e-14 1.5889 pmc
R(18O) CO3-2 1.99519e-03 -4.9909 permil
R(13C) CO3-2 1.11614e-02 -1.6798 permil
R(14C) CO3-2 1.86304e-14 1.5844 pmc
R(13C) CH4(aq) 1.10811e-02 -8.8677 permil
R(14C) CH4(aq) 1.83631e-14 1.5616 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11996e-02 1.7351 permil
R(14C) Calcite 1.87581e-14 1.5952 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6033e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -8.7708e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.517e-05 6.498e-05
[14C] 1.088e-16 1.085e-16
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.675 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 7.814e-22
CH4 7.814e-22 7.827e-22 -21.107 -21.106 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.357e-14
H2 1.678e-14 1.681e-14 -13.775 -13.774 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.834 -64.833 0.001
O[18O] 0.000e+00 0.000e+00 -67.233 -67.232 0.001
[13C](-4) 8.659e-24
[13C]H4 8.659e-24 8.673e-24 -23.063 -23.062 0.001
[13C](4) 6.517e-05
H[13C]O3- 5.256e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.215e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.215e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.215e-09 2.033e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 1.435e-35
[14C]H4 1.435e-35 1.437e-35 -34.843 -34.842 0.001
[14C](4) 1.088e-16
H[14C]O3- 8.787e-17 8.040e-17 -16.056 -16.095 -0.039
[14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001
CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037
H[14C]O2[18O]- 1.753e-19 1.604e-19 -18.756 -18.795 -0.039
H[14C]O[18O]O- 1.753e-19 1.604e-19 -18.756 -18.795 -0.039
H[14C][18O]O2- 1.753e-19 1.604e-19 -18.756 -18.795 -0.039
Ca[14C]O3 1.017e-19 1.019e-19 -18.993 -18.992 0.001
[14C]O[18O] 7.606e-20 7.619e-20 -19.119 -19.118 0.001
[14C]O3-2 5.214e-20 3.655e-20 -19.283 -19.437 -0.154
CaH[14C]O2[18O]+ 3.703e-21 3.398e-21 -20.431 -20.469 -0.037
CaH[14C]O[18O]O+ 3.703e-21 3.398e-21 -20.431 -20.469 -0.037
CaH[14C][18O]O2+ 3.703e-21 3.398e-21 -20.431 -20.469 -0.037
Ca[14C]O2[18O] 6.089e-22 6.099e-22 -21.215 -21.215 0.001
H[14C]O[18O]2- 3.498e-22 3.200e-22 -21.456 -21.495 -0.039
H[14C][18O]2O- 3.498e-22 3.200e-22 -21.456 -21.495 -0.039
H[14C][18O]O[18O]- 3.498e-22 3.200e-22 -21.456 -21.495 -0.039
[14C]O2[18O]-2 3.121e-22 2.188e-22 -21.506 -21.660 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.233 -67.232 0.001
[18O]2 0.000e+00 0.000e+00 -70.234 -70.233 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.20* -23.06 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.63* -22.14 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.98* -34.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.27 -16.74 -1.47 [14C]O2
[14C]O[18O](g) -17.65* -19.44 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.94* -70.23 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.94* -8.24 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.73* -5.54 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.63* -10.94 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.25* -21.11 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.62* -13.77 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.94* -64.83 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.64* -67.53 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 57.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 56.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 57.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 8.49e-18 8.49e-18 1.70e-14
Ca[14C]O2[18O](s) 5.23e-20 5.23e-20 1.05e-16
Ca[14C]O[18O]2(s) 1.07e-22 1.07e-22 2.15e-19
Ca[14C][18O]3(s) 7.34e-26 7.24e-26 1.47e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9893 permil
R(13C) 1.11612e-02 -1.6977 permil
R(14C) 1.71614e-14 1.4594 pmc
R(18O) H2O(l) 1.99519e-03 -4.9908 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10813e-02 -8.8416 permil
R(14C) CO2(aq) 1.69165e-14 1.4386 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9908 permil
R(13C) HCO3- 1.11778e-02 -0.21863 permil
R(14C) HCO3- 1.72121e-14 1.4638 pmc
R(18O) CO3-2 1.99519e-03 -4.9908 permil
R(13C) CO3-2 1.11617e-02 -1.6534 permil
R(14C) CO3-2 1.71628e-14 1.4596 pmc
R(13C) CH4(aq) 1.10813e-02 -8.8416 permil
R(14C) CH4(aq) 1.69165e-14 1.4386 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.11999e-02 1.7616 permil
R(14C) Calcite 1.72804e-14 1.4696 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7397e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 1.002e-16 9.992e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.701 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.260e-21
CH4 1.260e-21 1.262e-21 -20.900 -20.899 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.783e-14
H2 1.891e-14 1.894e-14 -13.723 -13.723 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.937 -64.937 0.001
O[18O] 0.000e+00 0.000e+00 -67.336 -67.336 0.001
[13C](-4) 1.396e-23
[13C]H4 1.396e-23 1.398e-23 -22.855 -22.854 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 2.131e-35
[14C]H4 2.131e-35 2.134e-35 -34.671 -34.671 0.001
[14C](4) 1.002e-16
H[14C]O3- 8.094e-17 7.406e-17 -16.092 -16.130 -0.039
[14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001
CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.804 -0.037
H[14C]O2[18O]- 1.615e-19 1.478e-19 -18.792 -18.830 -0.039
H[14C]O[18O]O- 1.615e-19 1.478e-19 -18.792 -18.830 -0.039
H[14C][18O]O2- 1.615e-19 1.478e-19 -18.792 -18.830 -0.039
Ca[14C]O3 9.372e-20 9.387e-20 -19.028 -19.027 0.001
[14C]O[18O] 7.007e-20 7.019e-20 -19.154 -19.154 0.001
[14C]O3-2 4.803e-20 3.367e-20 -19.318 -19.473 -0.154
CaH[14C]O2[18O]+ 3.412e-21 3.130e-21 -20.467 -20.504 -0.037
CaH[14C]O[18O]O+ 3.412e-21 3.130e-21 -20.467 -20.504 -0.037
CaH[14C][18O]O2+ 3.412e-21 3.130e-21 -20.467 -20.504 -0.037
Ca[14C]O2[18O] 5.610e-22 5.619e-22 -21.251 -21.250 0.001
H[14C]O[18O]2- 3.222e-22 2.948e-22 -21.492 -21.530 -0.039
H[14C][18O]2O- 3.222e-22 2.948e-22 -21.492 -21.530 -0.039
H[14C][18O]O[18O]- 3.222e-22 2.948e-22 -21.492 -21.530 -0.039
[14C]O2[18O]-2 2.875e-22 2.015e-22 -21.541 -21.696 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.336 -67.336 0.001
[18O]2 0.000e+00 0.000e+00 -70.337 -70.337 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.99* -22.85 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.67* -22.17 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.81* -34.67 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.30 -16.77 -1.47 [14C]O2
[14C]O[18O](g) -17.69* -19.47 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.05* -70.34 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.98* -8.28 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.77* -5.58 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.67* -10.98 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.04* -20.90 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.57* -13.72 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.04* -64.94 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.74* -67.64 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 58.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 57.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 58.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 7.82e-18 7.82e-18 1.56e-14
Ca[14C]O2[18O](s) 4.82e-20 4.82e-20 9.63e-17
Ca[14C]O[18O]2(s) 9.89e-23 9.89e-23 1.98e-19
Ca[14C][18O]3(s) 6.77e-26 6.67e-26 1.35e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9891 permil
R(13C) 1.11615e-02 -1.6734 permil
R(14C) 1.58095e-14 1.3445 pmc
R(18O) H2O(l) 1.99519e-03 -4.9907 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(13C) CO2(aq) 1.10816e-02 -8.8175 permil
R(14C) CO2(aq) 1.55839e-14 1.3253 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9907 permil
R(13C) HCO3- 1.11780e-02 -0.19431 permil
R(14C) HCO3- 1.58562e-14 1.3484 pmc
R(18O) CO3-2 1.99519e-03 -4.9907 permil
R(13C) CO3-2 1.11620e-02 -1.6291 permil
R(14C) CO3-2 1.58107e-14 1.3446 pmc
R(13C) CH4(aq) 1.10816e-02 -8.8175 permil
R(14C) CH4(aq) 1.55839e-14 1.3253 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.12002e-02 1.786 permil
R(14C) Calcite 1.59191e-14 1.3538 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8071e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.4544e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 9.232e-17 9.205e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.701 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 36
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.241e-21
CH4 1.241e-21 1.243e-21 -20.906 -20.906 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.768e-14
H2 1.884e-14 1.887e-14 -13.725 -13.724 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.934 -64.933 0.001
O[18O] 0.000e+00 0.000e+00 -67.333 -67.332 0.001
[13C](-4) 1.375e-23
[13C]H4 1.375e-23 1.377e-23 -22.862 -22.861 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 1.934e-35
[14C]H4 1.934e-35 1.937e-35 -34.714 -34.713 0.001
[14C](4) 9.232e-17
H[14C]O3- 7.457e-17 6.823e-17 -16.127 -16.166 -0.039
[14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001
CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037
H[14C]O2[18O]- 1.488e-19 1.361e-19 -18.827 -18.866 -0.039
H[14C]O[18O]O- 1.488e-19 1.361e-19 -18.827 -18.866 -0.039
H[14C][18O]O2- 1.488e-19 1.361e-19 -18.827 -18.866 -0.039
Ca[14C]O3 8.633e-20 8.648e-20 -19.064 -19.063 0.001
[14C]O[18O] 6.455e-20 6.466e-20 -19.190 -19.189 0.001
[14C]O3-2 4.425e-20 3.102e-20 -19.354 -19.508 -0.154
CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037
CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037
CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037
Ca[14C]O2[18O] 5.168e-22 5.176e-22 -21.287 -21.286 0.001
H[14C]O[18O]2- 2.968e-22 2.716e-22 -21.527 -21.566 -0.039
H[14C][18O]2O- 2.968e-22 2.716e-22 -21.527 -21.566 -0.039
H[14C][18O]O[18O]- 2.968e-22 2.716e-22 -21.527 -21.566 -0.039
[14C]O2[18O]-2 2.649e-22 1.856e-22 -21.577 -21.731 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.333 -67.332 0.001
[18O]2 0.000e+00 0.000e+00 -70.334 -70.333 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.00* -22.86 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.70* -22.21 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.85* -34.71 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.34 -16.81 -1.47 [14C]O2
[14C]O[18O](g) -17.72* -19.51 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.04* -70.33 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.02* -8.31 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.81* -5.61 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.70* -11.01 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.05* -20.91 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.57* -13.72 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.04* -64.93 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.74* -67.63 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 59.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 58.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 59.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 7.21e-18 7.21e-18 1.44e-14
Ca[14C]O2[18O](s) 4.44e-20 4.44e-20 8.88e-17
Ca[14C]O[18O]2(s) 9.11e-23 9.11e-23 1.82e-19
Ca[14C][18O]3(s) 6.23e-26 6.13e-26 1.25e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.989 permil
R(13C) 1.11617e-02 -1.6511 permil
R(14C) 1.45641e-14 1.2386 pmc
R(18O) H2O(l) 1.99519e-03 -4.9905 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9905 permil
R(13C) CO2(aq) 1.10819e-02 -8.7953 permil
R(14C) CO2(aq) 1.43562e-14 1.2209 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9905 permil
R(13C) HCO3- 1.11783e-02 -0.1719 permil
R(14C) HCO3- 1.46071e-14 1.2422 pmc
R(18O) CO3-2 1.99519e-03 -4.9905 permil
R(13C) CO3-2 1.11622e-02 -1.6067 permil
R(14C) CO3-2 1.45652e-14 1.2387 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.12004e-02 1.8084 permil
R(14C) Calcite 1.46650e-14 1.2471 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2312e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6676e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 8.505e-17 8.480e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.714 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 39
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.219 -120.219 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.596e-39
H2 2.798e-39 2.803e-39 -38.553 -38.552 0.001
O(0) 1.060e-15
O2 5.277e-16 5.286e-16 -15.278 -15.277 0.001
O[18O] 2.106e-18 2.109e-18 -17.677 -17.676 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -122.175 -122.174 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.062 -134.062 0.001
[14C](4) 8.505e-17
H[14C]O3- 6.869e-17 6.285e-17 -16.163 -16.202 -0.039
[14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001
CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037
H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039
H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039
H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039
Ca[14C]O3 7.953e-20 7.966e-20 -19.099 -19.099 0.001
[14C]O[18O] 5.947e-20 5.956e-20 -19.226 -19.225 0.001
[14C]O3-2 4.076e-20 2.857e-20 -19.390 -19.544 -0.154
CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037
CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037
CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037
Ca[14C]O2[18O] 4.761e-22 4.768e-22 -21.322 -21.322 0.001
H[14C]O[18O]2- 2.735e-22 2.502e-22 -21.563 -21.602 -0.039
H[14C][18O]2O- 2.735e-22 2.502e-22 -21.563 -21.602 -0.039
H[14C][18O]O[18O]- 2.735e-22 2.502e-22 -21.563 -21.602 -0.039
[14C]O2[18O]-2 2.440e-22 1.710e-22 -21.613 -21.767 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.110e-18
O[18O] 2.106e-18 2.109e-18 -17.677 -17.676 0.001
[18O]2 2.101e-21 2.104e-21 -20.678 -20.677 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -119.31* -122.17 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.74* -22.24 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.20* -134.06 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.38 -16.84 -1.47 [14C]O2
[14C]O[18O](g) -17.76* -19.54 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -18.39* -20.68 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.05* -8.35 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.84* -5.65 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.74* -11.05 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -117.36* -120.22 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.40* -38.55 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -12.38* -15.28 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -15.08* -17.98 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 60.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 59.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 60.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 6.64e-18 6.64e-18 1.33e-14
Ca[14C]O2[18O](s) 4.09e-20 4.09e-20 8.18e-17
Ca[14C]O[18O]2(s) 8.39e-23 8.39e-23 1.68e-19
Ca[14C][18O]3(s) 5.74e-26 5.64e-26 1.15e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9889 permil
R(13C) 1.11620e-02 -1.6304 permil
R(14C) 1.34168e-14 1.141 pmc
R(18O) H2O(l) 1.99519e-03 -4.9904 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(13C) CO2(aq) 1.10821e-02 -8.7748 permil
R(14C) CO2(aq) 1.32253e-14 1.1247 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9904 permil
R(13C) HCO3- 1.11785e-02 -0.15126 permil
R(14C) HCO3- 1.34564e-14 1.1444 pmc
R(18O) CO3-2 1.99519e-03 -4.9904 permil
R(13C) CO3-2 1.11625e-02 -1.5861 permil
R(14C) CO3-2 1.34178e-14 1.1411 pmc
R(13C) CH4(aq) 1.10821e-02 -8.7748 permil
R(14C) CH4(aq) 1.32253e-14 1.1247 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.12006e-02 1.8291 permil
R(14C) Calcite 1.35098e-14 1.1489 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 0 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6652e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 7.835e-17 7.812e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.387 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.859e-24
CH4 3.859e-24 3.865e-24 -23.414 -23.413 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.899e-15
H2 4.449e-15 4.457e-15 -14.352 -14.351 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.681 -63.680 0.001
O[18O] 0.000e+00 0.000e+00 -66.080 -66.079 0.001
[13C](-4) 4.276e-26
[13C]H4 4.276e-26 4.283e-26 -25.369 -25.368 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 5.103e-38
[14C]H4 5.103e-38 5.112e-38 -37.292 -37.291 0.001
[14C](4) 7.835e-17
H[14C]O3- 6.328e-17 5.790e-17 -16.199 -16.237 -0.039
[14C]O2 1.317e-17 1.320e-17 -16.880 -16.880 0.001
CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037
H[14C]O2[18O]- 1.263e-19 1.155e-19 -18.899 -18.937 -0.039
H[14C]O[18O]O- 1.263e-19 1.155e-19 -18.899 -18.937 -0.039
H[14C][18O]O2- 1.263e-19 1.155e-19 -18.899 -18.937 -0.039
Ca[14C]O3 7.327e-20 7.339e-20 -19.135 -19.134 0.001
[14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001
[14C]O3-2 3.755e-20 2.632e-20 -19.425 -19.580 -0.154
CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037
CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037
CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037
Ca[14C]O2[18O] 4.386e-22 4.393e-22 -21.358 -21.357 0.001
H[14C]O[18O]2- 2.519e-22 2.305e-22 -21.599 -21.637 -0.039
H[14C][18O]2O- 2.519e-22 2.305e-22 -21.599 -21.637 -0.039
H[14C][18O]O[18O]- 2.519e-22 2.305e-22 -21.599 -21.637 -0.039
[14C]O2[18O]-2 2.248e-22 1.575e-22 -21.648 -21.803 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.080 -66.079 0.001
[18O]2 0.000e+00 0.000e+00 -69.081 -69.080 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -22.51* -25.37 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.78* -22.28 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -34.43* -37.29 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.41 -16.88 -1.47 [14C]O2
[14C]O[18O](g) -17.79* -19.58 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -66.79* -69.08 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.09* -8.39 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.88* -5.69 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.78* -11.09 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -20.55* -23.41 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -11.20* -14.35 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -60.79* -63.68 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -63.49* -66.38 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 61.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 60.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 61.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 6.12e-18 6.12e-18 1.22e-14
Ca[14C]O2[18O](s) 3.77e-20 3.77e-20 7.53e-17
Ca[14C]O[18O]2(s) 7.73e-23 7.73e-23 1.55e-19
Ca[14C][18O]3(s) 5.29e-26 5.19e-26 1.06e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9887 permil
R(13C) 1.11622e-02 -1.6114 permil
R(14C) 1.23599e-14 1.0511 pmc
R(18O) H2O(l) 1.99519e-03 -4.9902 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(13C) CO2(aq) 1.10823e-02 -8.7559 permil
R(14C) CO2(aq) 1.21835e-14 1.0361 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9902 permil
R(13C) HCO3- 1.11787e-02 -0.13223 permil
R(14C) HCO3- 1.23964e-14 1.0542 pmc
R(18O) CO3-2 1.99519e-03 -4.9902 permil
R(13C) CO3-2 1.11627e-02 -1.5671 permil
R(14C) CO3-2 1.23608e-14 1.0512 pmc
R(13C) CH4(aq) 1.10823e-02 -8.7559 permil
R(14C) CH4(aq) 1.21835e-14 1.0361 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.12009e-02 1.8482 permil
R(14C) Calcite 1.24455e-14 1.0584 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6837e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 7.218e-17 7.196e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.654 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.273e-22
CH4 5.273e-22 5.281e-22 -21.278 -21.277 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.043e-14
H2 1.521e-14 1.524e-14 -13.818 -13.817 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.748 -64.748 0.001
O[18O] 0.000e+00 0.000e+00 -67.147 -67.147 0.001
[13C](-4) 5.843e-24
[13C]H4 5.843e-24 5.853e-24 -23.233 -23.233 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.883 -0.154
[14C](-4) 6.424e-36
[14C]H4 6.424e-36 6.434e-36 -35.192 -35.191 0.001
[14C](4) 7.218e-17
H[14C]O3- 5.830e-17 5.334e-17 -16.234 -16.273 -0.039
[14C]O2 1.214e-17 1.216e-17 -16.916 -16.915 0.001
CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037
H[14C]O2[18O]- 1.163e-19 1.064e-19 -18.934 -18.973 -0.039
H[14C]O[18O]O- 1.163e-19 1.064e-19 -18.934 -18.973 -0.039
H[14C][18O]O2- 1.163e-19 1.064e-19 -18.934 -18.973 -0.039
Ca[14C]O3 6.750e-20 6.761e-20 -19.171 -19.170 0.001
[14C]O[18O] 5.047e-20 5.055e-20 -19.297 -19.296 0.001
[14C]O3-2 3.459e-20 2.425e-20 -19.461 -19.615 -0.154
CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037
CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037
CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037
Ca[14C]O2[18O] 4.040e-22 4.047e-22 -21.394 -21.393 0.001
H[14C]O[18O]2- 2.321e-22 2.123e-22 -21.634 -21.673 -0.039
H[14C][18O]2O- 2.321e-22 2.123e-22 -21.634 -21.673 -0.039
H[14C][18O]O[18O]- 2.321e-22 2.123e-22 -21.634 -21.673 -0.039
[14C]O2[18O]-2 2.071e-22 1.451e-22 -21.684 -21.838 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.147 -67.147 0.001
[18O]2 0.000e+00 0.000e+00 -70.148 -70.148 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.37* -23.23 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.81* -22.32 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -32.33* -35.19 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.45 -16.92 -1.47 [14C]O2
[14C]O[18O](g) -17.83* -19.62 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.86* -70.15 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.12* -8.42 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.91* -5.72 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.81* -11.12 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.42* -21.28 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.67* -13.82 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.86* -64.75 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.56* -67.45 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 62.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 61.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 62.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 5.63e-18 5.63e-18 1.13e-14
Ca[14C]O2[18O](s) 3.47e-20 3.47e-20 6.94e-17
Ca[14C]O[18O]2(s) 7.12e-23 7.12e-23 1.42e-19
Ca[14C][18O]3(s) 4.87e-26 4.77e-26 9.75e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9886 permil
R(13C) 1.11624e-02 -1.5939 permil
R(14C) 1.13862e-14 0.96831 pmc
R(18O) H2O(l) 1.99519e-03 -4.9901 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9901 permil
R(13C) CO2(aq) 1.10825e-02 -8.7385 permil
R(14C) CO2(aq) 1.12237e-14 0.95449 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9901 permil
R(13C) HCO3- 1.11789e-02 -0.11469 permil
R(14C) HCO3- 1.14198e-14 0.97117 pmc
R(18O) CO3-2 1.99519e-03 -4.9901 permil
R(13C) CO3-2 1.11629e-02 -1.5496 permil
R(14C) CO3-2 1.13871e-14 0.96838 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.12011e-02 1.8657 permil
R(14C) Calcite 1.14651e-14 0.97502 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8182e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 6.649e-17 6.630e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.061 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 39
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.997 -122.996 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.131e-39
H2 5.656e-40 5.666e-40 -39.247 -39.247 0.001
O(0) 2.593e-14
O2 1.291e-14 1.293e-14 -13.889 -13.888 0.001
O[18O] 5.153e-17 5.161e-17 -16.288 -16.287 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.952 -124.951 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.946 -136.946 0.001
[14C](4) 6.649e-17
H[14C]O3- 5.370e-17 4.914e-17 -16.270 -16.309 -0.039
[14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001
CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037
H[14C]O2[18O]- 1.072e-19 9.804e-20 -18.970 -19.009 -0.039
H[14C]O[18O]O- 1.072e-19 9.804e-20 -18.970 -19.009 -0.039
H[14C][18O]O2- 1.072e-19 9.804e-20 -18.970 -19.009 -0.039
Ca[14C]O3 6.218e-20 6.228e-20 -19.206 -19.206 0.001
[14C]O[18O] 4.649e-20 4.657e-20 -19.333 -19.332 0.001
[14C]O3-2 3.187e-20 2.234e-20 -19.497 -19.651 -0.154
CaH[14C]O2[18O]+ 2.263e-21 2.077e-21 -20.645 -20.683 -0.037
CaH[14C]O[18O]O+ 2.263e-21 2.077e-21 -20.645 -20.683 -0.037
CaH[14C][18O]O2+ 2.263e-21 2.077e-21 -20.645 -20.683 -0.037
Ca[14C]O2[18O] 3.722e-22 3.728e-22 -21.429 -21.429 0.001
H[14C]O[18O]2- 2.138e-22 1.956e-22 -21.670 -21.709 -0.039
H[14C][18O]2O- 2.138e-22 1.956e-22 -21.670 -21.709 -0.039
H[14C][18O]O[18O]- 2.138e-22 1.956e-22 -21.670 -21.709 -0.039
[14C]O2[18O]-2 1.908e-22 1.337e-22 -21.720 -21.874 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.163e-17
O[18O] 5.153e-17 5.161e-17 -16.288 -16.287 0.001
[18O]2 5.140e-20 5.149e-20 -19.289 -19.288 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.09* -124.95 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.85* -22.35 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.09* -136.95 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.48 -16.95 -1.47 [14C]O2
[14C]O[18O](g) -17.86* -19.65 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.00* -19.29 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.16* -8.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.95* -5.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.85* -11.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.14* -123.00 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.10* -39.25 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.00* -13.89 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.70* -16.59 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 63.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 62.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 63.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 5.19e-18 5.19e-18 1.04e-14
Ca[14C]O2[18O](s) 3.20e-20 3.20e-20 6.39e-17
Ca[14C]O[18O]2(s) 6.56e-23 6.56e-23 1.31e-19
Ca[14C][18O]3(s) 4.49e-26 4.39e-26 8.98e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9885 permil
R(13C) 1.11626e-02 -1.5778 permil
R(14C) 1.04892e-14 0.89203 pmc
R(18O) H2O(l) 1.99519e-03 -4.99 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.99 permil
R(13C) CO2(aq) 1.10827e-02 -8.7225 permil
R(14C) CO2(aq) 1.03395e-14 0.8793 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.99 permil
R(13C) HCO3- 1.11791e-02 -0.098536 permil
R(14C) HCO3- 1.05202e-14 0.89466 pmc
R(18O) CO3-2 1.99519e-03 -4.99 permil
R(13C) CO3-2 1.11631e-02 -1.5335 permil
R(14C) CO3-2 1.04901e-14 0.8921 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.12012e-02 1.8819 permil
R(14C) Calcite 1.05619e-14 0.89821 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6276e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 6.125e-17 6.107e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.067 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 36
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.046 -123.046 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.099e-39
H2 5.497e-40 5.506e-40 -39.260 -39.259 0.001
O(0) 2.746e-14
O2 1.367e-14 1.370e-14 -13.864 -13.863 0.001
O[18O] 5.456e-17 5.465e-17 -16.263 -16.262 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.002 -125.001 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.032 -137.031 0.001
[14C](4) 6.125e-17
H[14C]O3- 4.947e-17 4.527e-17 -16.306 -16.344 -0.039
[14C]O2 1.030e-17 1.032e-17 -16.987 -16.986 0.001
CaH[14C]O3+ 1.045e-18 9.588e-19 -17.981 -18.018 -0.037
H[14C]O2[18O]- 9.871e-20 9.032e-20 -19.006 -19.044 -0.039
H[14C]O[18O]O- 9.871e-20 9.032e-20 -19.006 -19.044 -0.039
H[14C][18O]O2- 9.871e-20 9.032e-20 -19.006 -19.044 -0.039
Ca[14C]O3 5.728e-20 5.737e-20 -19.242 -19.241 0.001
[14C]O[18O] 4.283e-20 4.290e-20 -19.368 -19.368 0.001
[14C]O3-2 2.936e-20 2.058e-20 -19.532 -19.687 -0.154
CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037
CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037
CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037
Ca[14C]O2[18O] 3.429e-22 3.434e-22 -21.465 -21.464 0.001
H[14C]O[18O]2- 1.969e-22 1.802e-22 -21.706 -21.744 -0.039
H[14C][18O]2O- 1.969e-22 1.802e-22 -21.706 -21.744 -0.039
H[14C][18O]O[18O]- 1.969e-22 1.802e-22 -21.706 -21.744 -0.039
[14C]O2[18O]-2 1.757e-22 1.232e-22 -21.755 -21.909 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.467e-17
O[18O] 5.456e-17 5.465e-17 -16.263 -16.262 0.001
[18O]2 5.443e-20 5.452e-20 -19.264 -19.263 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.14* -125.00 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.88* -22.39 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.17* -137.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.52 -16.99 -1.47 [14C]O2
[14C]O[18O](g) -17.90* -19.69 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.97* -19.26 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.19* -8.49 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.98* -5.79 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.88* -11.19 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.19* -123.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.11* -39.26 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.97* -13.86 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.67* -16.56 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 64.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 63.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 64.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.78e-18 4.78e-18 9.56e-15
Ca[14C]O2[18O](s) 2.94e-20 2.94e-20 5.89e-17
Ca[14C]O[18O]2(s) 6.04e-23 6.04e-23 1.21e-19
Ca[14C][18O]3(s) 4.14e-26 4.04e-26 8.27e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9883 permil
R(13C) 1.11627e-02 -1.5629 permil
R(14C) 9.66293e-15 0.82176 pmc
R(18O) H2O(l) 1.99519e-03 -4.9898 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9898 permil
R(13C) CO2(aq) 1.10828e-02 -8.7078 permil
R(14C) CO2(aq) 9.52503e-15 0.81003 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9898 permil
R(13C) HCO3- 1.11793e-02 -0.083647 permil
R(14C) HCO3- 9.69148e-15 0.82418 pmc
R(18O) CO3-2 1.99519e-03 -4.9898 permil
R(13C) CO3-2 1.11632e-02 -1.5186 permil
R(14C) CO3-2 9.66369e-15 0.82182 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12014e-02 1.8968 permil
R(14C) Calcite 9.72991e-15 0.82745 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.231e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6995e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.518e-05 6.499e-05
[14C] 5.643e-17 5.626e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.901 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 44
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.720 -121.719 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.359e-39
H2 1.179e-39 1.181e-39 -38.928 -38.928 0.001
O(0) 5.963e-15
O2 2.970e-15 2.975e-15 -14.527 -14.527 0.001
O[18O] 1.185e-17 1.187e-17 -16.926 -16.926 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.675 -123.675 0.001
[13C](4) 6.518e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.741 -135.740 0.001
[14C](4) 5.643e-17
H[14C]O3- 4.558e-17 4.170e-17 -16.341 -16.380 -0.039
[14C]O2 9.488e-18 9.504e-18 -17.023 -17.022 0.001
CaH[14C]O3+ 9.628e-19 8.833e-19 -18.016 -18.054 -0.037
H[14C]O2[18O]- 9.093e-20 8.320e-20 -19.041 -19.080 -0.039
H[14C]O[18O]O- 9.093e-20 8.320e-20 -19.041 -19.080 -0.039
H[14C][18O]O2- 9.093e-20 8.320e-20 -19.041 -19.080 -0.039
Ca[14C]O3 5.277e-20 5.286e-20 -19.278 -19.277 0.001
[14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001
[14C]O3-2 2.705e-20 1.896e-20 -19.568 -19.722 -0.154
CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037
CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037
CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037
Ca[14C]O2[18O] 3.158e-22 3.164e-22 -21.501 -21.500 0.001
H[14C]O[18O]2- 1.814e-22 1.660e-22 -21.741 -21.780 -0.039
H[14C][18O]2O- 1.814e-22 1.660e-22 -21.741 -21.780 -0.039
H[14C][18O]O[18O]- 1.814e-22 1.660e-22 -21.741 -21.780 -0.039
[14C]O2[18O]-2 1.619e-22 1.135e-22 -21.791 -21.945 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.187e-17
O[18O] 1.185e-17 1.187e-17 -16.926 -16.926 0.001
[18O]2 1.182e-20 1.184e-20 -19.927 -19.927 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -120.81* -123.67 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.92* -22.42 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.88* -135.74 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.55 -17.02 -1.47 [14C]O2
[14C]O[18O](g) -17.93* -19.72 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.64* -19.93 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.23* -8.53 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.02* -5.83 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.92* -11.23 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -118.86* -121.72 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.78* -38.93 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.63* -14.53 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.33* -17.23 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 65.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 64.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 65.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.40e-18 4.40e-18 8.81e-15
Ca[14C]O2[18O](s) 2.71e-20 2.71e-20 5.42e-17
Ca[14C]O[18O]2(s) 5.57e-23 5.57e-23 1.11e-19
Ca[14C][18O]3(s) 3.81e-26 3.71e-26 7.62e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9882 permil
R(13C) 1.11629e-02 -1.5492 permil
R(14C) 8.90172e-15 0.75702 pmc
R(18O) H2O(l) 1.99519e-03 -4.9897 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(13C) CO2(aq) 1.10830e-02 -8.6942 permil
R(14C) CO2(aq) 8.77468e-15 0.74622 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9897 permil
R(13C) HCO3- 1.11794e-02 -0.069928 permil
R(14C) HCO3- 8.92803e-15 0.75926 pmc
R(18O) CO3-2 1.99519e-03 -4.9897 permil
R(13C) CO3-2 1.11634e-02 -1.5049 permil
R(14C) CO3-2 8.90242e-15 0.75708 pmc
R(13C) CH4(aq) 1.10830e-02 -8.6942 permil
R(14C) CH4(aq) 8.77468e-15 0.74622 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12016e-02 1.9106 permil
R(14C) Calcite 8.96343e-15 0.76227 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8484e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -7.2164e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.499e-05
[14C] 5.198e-17 5.183e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.727 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.010e-21
CH4 2.010e-21 2.014e-21 -20.697 -20.696 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.252e-14
H2 2.126e-14 2.129e-14 -13.672 -13.672 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.039 -65.038 0.001
O[18O] 0.000e+00 0.000e+00 -67.438 -67.437 0.001
[13C](-4) 2.228e-23
[13C]H4 2.228e-23 2.232e-23 -22.652 -22.651 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 1.764e-35
[14C]H4 1.764e-35 1.767e-35 -34.753 -34.753 0.001
[14C](4) 5.198e-17
H[14C]O3- 4.199e-17 3.842e-17 -16.377 -16.415 -0.039
[14C]O2 8.741e-18 8.755e-18 -17.058 -17.058 0.001
CaH[14C]O3+ 8.869e-19 8.137e-19 -18.052 -18.090 -0.037
H[14C]O2[18O]- 8.377e-20 7.665e-20 -19.077 -19.115 -0.039
H[14C]O[18O]O- 8.377e-20 7.665e-20 -19.077 -19.115 -0.039
H[14C][18O]O2- 8.377e-20 7.665e-20 -19.077 -19.115 -0.039
Ca[14C]O3 4.861e-20 4.869e-20 -19.313 -19.313 0.001
[14C]O[18O] 3.635e-20 3.641e-20 -19.440 -19.439 0.001
[14C]O3-2 2.492e-20 1.746e-20 -19.604 -19.758 -0.154
CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037
CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037
CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037
Ca[14C]O2[18O] 2.910e-22 2.914e-22 -21.536 -21.535 0.001
H[14C]O[18O]2- 1.671e-22 1.529e-22 -21.777 -21.816 -0.039
H[14C][18O]2O- 1.671e-22 1.529e-22 -21.777 -21.816 -0.039
H[14C][18O]O[18O]- 1.671e-22 1.529e-22 -21.777 -21.816 -0.039
[14C]O2[18O]-2 1.491e-22 1.045e-22 -21.826 -21.981 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.438 -67.437 0.001
[18O]2 0.000e+00 0.000e+00 -70.439 -70.438 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.79* -22.65 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.95* -22.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.89* -34.75 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.59 -17.06 -1.47 [14C]O2
[14C]O[18O](g) -17.97* -19.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.15* -70.44 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.27* -8.56 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.06* -5.86 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.95* -11.26 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.84* -20.70 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.52* -13.67 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.15* -65.04 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.85* -67.74 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 66.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 65.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 66.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.06e-18 4.06e-18 8.12e-15
Ca[14C]O2[18O](s) 2.50e-20 2.50e-20 5.00e-17
Ca[14C]O[18O]2(s) 5.13e-23 5.13e-23 1.03e-19
Ca[14C][18O]3(s) 3.51e-26 3.41e-26 7.02e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.988 permil
R(13C) 1.11630e-02 -1.5366 permil
R(14C) 8.20048e-15 0.69739 pmc
R(18O) H2O(l) 1.99519e-03 -4.9896 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9896 permil
R(13C) CO2(aq) 1.10831e-02 -8.6816 permil
R(14C) CO2(aq) 8.08345e-15 0.68743 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9896 permil
R(13C) HCO3- 1.11796e-02 -0.057286 permil
R(14C) HCO3- 8.22471e-15 0.69945 pmc
R(18O) CO3-2 1.99519e-03 -4.9896 permil
R(13C) CO3-2 1.11635e-02 -1.4923 permil
R(14C) CO3-2 8.20112e-15 0.69744 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12017e-02 1.9233 permil
R(14C) Calcite 8.25732e-15 0.70222 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6491e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.789e-17 4.775e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.960 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 52
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.187 -122.186 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.803e-39
H2 9.017e-40 9.032e-40 -39.045 -39.044 0.001
O(0) 1.020e-14
O2 5.081e-15 5.090e-15 -14.294 -14.293 0.001
O[18O] 2.028e-17 2.031e-17 -16.693 -16.692 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.142 -124.141 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.257e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.279 -136.278 0.001
[14C](4) 4.789e-17
H[14C]O3- 3.868e-17 3.539e-17 -16.413 -16.451 -0.039
[14C]O2 8.052e-18 8.065e-18 -17.094 -17.093 0.001
CaH[14C]O3+ 8.171e-19 7.496e-19 -18.088 -18.125 -0.037
H[14C]O2[18O]- 7.717e-20 7.061e-20 -19.113 -19.151 -0.039
H[14C]O[18O]O- 7.717e-20 7.061e-20 -19.113 -19.151 -0.039
H[14C][18O]O2- 7.717e-20 7.061e-20 -19.113 -19.151 -0.039
Ca[14C]O3 4.478e-20 4.486e-20 -19.349 -19.348 0.001
[14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.474 0.001
[14C]O3-2 2.295e-20 1.609e-20 -19.639 -19.794 -0.154
CaH[14C]O2[18O]+ 1.630e-21 1.496e-21 -20.788 -20.825 -0.037
CaH[14C]O[18O]O+ 1.630e-21 1.496e-21 -20.788 -20.825 -0.037
CaH[14C][18O]O2+ 1.630e-21 1.496e-21 -20.788 -20.825 -0.037
Ca[14C]O2[18O] 2.680e-22 2.685e-22 -21.572 -21.571 0.001
H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.813 -21.851 -0.039
H[14C][18O]2O- 1.540e-22 1.409e-22 -21.813 -21.851 -0.039
H[14C][18O]O[18O]- 1.540e-22 1.409e-22 -21.813 -21.851 -0.039
[14C]O2[18O]-2 1.374e-22 9.629e-23 -21.862 -22.016 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.032e-17
O[18O] 2.028e-17 2.031e-17 -16.693 -16.692 0.001
[18O]2 2.023e-20 2.026e-20 -19.694 -19.693 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.28* -124.14 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.99* -22.49 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.42* -136.28 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.62 -17.09 -1.47 [14C]O2
[14C]O[18O](g) -18.01* -19.79 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.40* -19.69 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.30* -8.60 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.09* -5.90 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.99* -11.30 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.33* -122.19 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.89* -39.04 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.40* -14.29 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.10* -16.99 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 67.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 66.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 67.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.74e-18 3.74e-18 7.48e-15
Ca[14C]O2[18O](s) 2.30e-20 2.30e-20 4.60e-17
Ca[14C]O[18O]2(s) 4.73e-23 4.73e-23 9.45e-20
Ca[14C][18O]3(s) 3.23e-26 3.13e-26 6.47e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9879 permil
R(13C) 1.11632e-02 -1.525 permil
R(14C) 7.55448e-15 0.64245 pmc
R(18O) H2O(l) 1.99520e-03 -4.9894 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9894 permil
R(13C) CO2(aq) 1.10833e-02 -8.6701 permil
R(14C) CO2(aq) 7.44666e-15 0.63328 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9894 permil
R(13C) HCO3- 1.11797e-02 -0.045636 permil
R(14C) HCO3- 7.57680e-15 0.64435 pmc
R(18O) CO3-2 1.99520e-03 -4.9894 permil
R(13C) CO3-2 1.11636e-02 -1.4807 permil
R(14C) CO3-2 7.55507e-15 0.6425 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12018e-02 1.9349 permil
R(14C) Calcite 7.60684e-15 0.6469 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2602e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7485e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.411e-17 4.399e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.897 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.686 -121.686 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.405e-39
H2 1.203e-39 1.205e-39 -38.920 -38.919 0.001
O(0) 5.737e-15
O2 2.857e-15 2.862e-15 -14.544 -14.543 0.001
O[18O] 1.140e-17 1.142e-17 -16.943 -16.942 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.642 -123.641 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.814 -135.814 0.001
[14C](4) 4.411e-17
H[14C]O3- 3.563e-17 3.260e-17 -16.448 -16.487 -0.039
[14C]O2 7.418e-18 7.430e-18 -17.130 -17.129 0.001
CaH[14C]O3+ 7.527e-19 6.906e-19 -18.123 -18.161 -0.037
H[14C]O2[18O]- 7.109e-20 6.505e-20 -19.148 -19.187 -0.039
H[14C]O[18O]O- 7.109e-20 6.505e-20 -19.148 -19.187 -0.039
H[14C][18O]O2- 7.109e-20 6.505e-20 -19.148 -19.187 -0.039
Ca[14C]O3 4.125e-20 4.132e-20 -19.385 -19.384 0.001
[14C]O[18O] 3.085e-20 3.090e-20 -19.511 -19.510 0.001
[14C]O3-2 2.114e-20 1.482e-20 -19.675 -19.829 -0.154
CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037
CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037
CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037
Ca[14C]O2[18O] 2.469e-22 2.473e-22 -21.607 -21.607 0.001
H[14C]O[18O]2- 1.418e-22 1.298e-22 -21.848 -21.887 -0.039
H[14C][18O]2O- 1.418e-22 1.298e-22 -21.848 -21.887 -0.039
H[14C][18O]O[18O]- 1.418e-22 1.298e-22 -21.848 -21.887 -0.039
[14C]O2[18O]-2 1.266e-22 8.871e-23 -21.898 -22.052 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.142e-17
O[18O] 1.140e-17 1.142e-17 -16.943 -16.942 0.001
[18O]2 1.137e-20 1.139e-20 -19.944 -19.943 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -120.78* -123.64 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.03* -22.53 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.95* -135.81 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.66 -17.13 -1.47 [14C]O2
[14C]O[18O](g) -18.04* -19.83 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.65* -19.94 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.34* -8.63 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.13* -5.93 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.02* -11.33 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -118.83* -121.69 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.77* -38.92 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.65* -14.54 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.35* -17.24 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 68.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 67.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 68.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.44e-18 3.44e-18 6.89e-15
Ca[14C]O2[18O](s) 2.12e-20 2.12e-20 4.24e-17
Ca[14C]O[18O]2(s) 4.35e-23 4.35e-23 8.71e-20
Ca[14C][18O]3(s) 2.98e-26 2.88e-26 5.96e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9878 permil
R(13C) 1.11633e-02 -1.5143 permil
R(14C) 6.95936e-15 0.59184 pmc
R(18O) H2O(l) 1.99520e-03 -4.9893 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9893 permil
R(13C) CO2(aq) 1.10834e-02 -8.6594 permil
R(14C) CO2(aq) 6.86004e-15 0.58339 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9893 permil
R(13C) HCO3- 1.11798e-02 -0.034902 permil
R(14C) HCO3- 6.97992e-15 0.59359 pmc
R(18O) CO3-2 1.99520e-03 -4.9893 permil
R(13C) CO3-2 1.11638e-02 -1.4699 permil
R(14C) CO3-2 6.95991e-15 0.59189 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12020e-02 1.9457 permil
R(14C) Calcite 7.00760e-15 0.59594 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2791e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6031e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.064e-17 4.052e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.818 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.053 -121.052 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.463e-39
H2 1.731e-39 1.734e-39 -38.762 -38.761 0.001
O(0) 2.767e-15
O2 1.378e-15 1.380e-15 -14.861 -14.860 0.001
O[18O] 5.499e-18 5.508e-18 -17.260 -17.259 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.009 -123.008 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.217 -135.216 0.001
[14C](4) 4.064e-17
H[14C]O3- 3.282e-17 3.003e-17 -16.484 -16.522 -0.039
[14C]O2 6.833e-18 6.845e-18 -17.165 -17.165 0.001
CaH[14C]O3+ 6.934e-19 6.362e-19 -18.159 -18.196 -0.037
H[14C]O2[18O]- 6.549e-20 5.992e-20 -19.184 -19.222 -0.039
H[14C]O[18O]O- 6.549e-20 5.992e-20 -19.184 -19.222 -0.039
H[14C][18O]O2- 6.549e-20 5.992e-20 -19.184 -19.222 -0.039
Ca[14C]O3 3.800e-20 3.807e-20 -19.420 -19.419 0.001
[14C]O[18O] 2.842e-20 2.846e-20 -19.546 -19.546 0.001
[14C]O3-2 1.948e-20 1.365e-20 -19.710 -19.865 -0.154
CaH[14C]O2[18O]+ 1.383e-21 1.269e-21 -20.859 -20.896 -0.037
CaH[14C]O[18O]O+ 1.383e-21 1.269e-21 -20.859 -20.896 -0.037
CaH[14C][18O]O2+ 1.383e-21 1.269e-21 -20.859 -20.896 -0.037
Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001
H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039
H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039
H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039
[14C]O2[18O]-2 1.166e-22 8.172e-23 -21.933 -22.088 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.510e-18
O[18O] 5.499e-18 5.508e-18 -17.260 -17.259 0.001
[18O]2 5.486e-21 5.495e-21 -20.261 -20.260 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -120.15* -123.01 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.06* -22.56 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.36* -135.22 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.70 -17.16 -1.47 [14C]O2
[14C]O[18O](g) -18.08* -19.86 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.97* -20.26 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.23 -14.07 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.37* -8.67 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.16* -5.97 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.06* -11.37 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -118.19* -121.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.61* -38.76 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.97* -14.86 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.67* -17.56 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 69.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 68.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 69.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.17e-18 3.17e-18 6.34e-15
Ca[14C]O2[18O](s) 1.95e-20 1.95e-20 3.91e-17
Ca[14C]O[18O]2(s) 4.01e-23 4.01e-23 8.02e-20
Ca[14C][18O]3(s) 2.74e-26 2.64e-26 5.49e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9876 permil
R(13C) 1.11634e-02 -1.5044 permil
R(14C) 6.41113e-15 0.54522 pmc
R(18O) H2O(l) 1.99520e-03 -4.9891 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9891 permil
R(13C) CO2(aq) 1.10835e-02 -8.6496 permil
R(14C) CO2(aq) 6.31963e-15 0.53744 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9891 permil
R(13C) HCO3- 1.11799e-02 -0.02501 permil
R(14C) HCO3- 6.43007e-15 0.54683 pmc
R(18O) CO3-2 1.99520e-03 -4.9891 permil
R(13C) CO3-2 1.11639e-02 -1.4601 permil
R(14C) CO3-2 6.41163e-15 0.54526 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12021e-02 1.9556 permil
R(14C) Calcite 6.45557e-15 0.549 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2707e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6291e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.744e-17 3.733e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.930 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.947 -121.946 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.070e-39
H2 1.035e-39 1.037e-39 -38.985 -38.984 0.001
O(0) 7.744e-15
O2 3.857e-15 3.863e-15 -14.414 -14.413 0.001
O[18O] 1.539e-17 1.541e-17 -16.813 -16.812 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.902 -123.902 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.598e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.146 -136.146 0.001
[14C](4) 3.744e-17
H[14C]O3- 3.024e-17 2.767e-17 -16.519 -16.558 -0.039
[14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001
CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037
H[14C]O2[18O]- 6.033e-20 5.520e-20 -19.219 -19.258 -0.039
H[14C]O[18O]O- 6.033e-20 5.520e-20 -19.219 -19.258 -0.039
H[14C][18O]O2- 6.033e-20 5.520e-20 -19.219 -19.258 -0.039
Ca[14C]O3 3.501e-20 3.507e-20 -19.456 -19.455 0.001
[14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001
[14C]O3-2 1.794e-20 1.258e-20 -19.746 -19.900 -0.154
CaH[14C]O2[18O]+ 1.274e-21 1.169e-21 -20.895 -20.932 -0.037
CaH[14C]O[18O]O+ 1.274e-21 1.169e-21 -20.895 -20.932 -0.037
CaH[14C][18O]O2+ 1.274e-21 1.169e-21 -20.895 -20.932 -0.037
Ca[14C]O2[18O] 2.096e-22 2.099e-22 -21.679 -21.678 0.001
H[14C]O[18O]2- 1.204e-22 1.101e-22 -21.919 -21.958 -0.039
H[14C][18O]2O- 1.204e-22 1.101e-22 -21.919 -21.958 -0.039
H[14C][18O]O[18O]- 1.204e-22 1.101e-22 -21.919 -21.958 -0.039
[14C]O2[18O]-2 1.074e-22 7.528e-23 -21.969 -22.123 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.542e-17
O[18O] 1.539e-17 1.541e-17 -16.813 -16.812 0.001
[18O]2 1.535e-20 1.538e-20 -19.814 -19.813 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.04* -123.90 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.10* -22.60 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.29* -136.15 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.73 -17.20 -1.47 [14C]O2
[14C]O[18O](g) -18.11* -19.90 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.52* -19.81 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.41* -8.71 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.20* -6.01 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.10* -11.41 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.09* -121.95 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.83* -38.98 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.52* -14.41 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.22* -17.11 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 70.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 69.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 70.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.92e-18 2.92e-18 5.85e-15
Ca[14C]O2[18O](s) 1.80e-20 1.80e-20 3.60e-17
Ca[14C]O[18O]2(s) 3.69e-23 3.69e-23 7.39e-20
Ca[14C][18O]3(s) 2.53e-26 2.43e-26 5.06e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9875 permil
R(13C) 1.11635e-02 -1.4953 permil
R(14C) 5.90608e-15 0.50227 pmc
R(18O) H2O(l) 1.99520e-03 -4.989 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(13C) CO2(aq) 1.10836e-02 -8.6406 permil
R(14C) CO2(aq) 5.82180e-15 0.4951 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.989 permil
R(13C) HCO3- 1.11800e-02 -0.015895 permil
R(14C) HCO3- 5.92353e-15 0.50375 pmc
R(18O) CO3-2 1.99520e-03 -4.989 permil
R(13C) CO3-2 1.11640e-02 -1.451 permil
R(14C) CO3-2 5.90655e-15 0.50231 pmc
R(13C) CH4(aq) 1.10836e-02 -8.6406 permil
R(14C) CH4(aq) 5.82180e-15 0.4951 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.12022e-02 1.9647 permil
R(14C) Calcite 5.94702e-15 0.50575 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8359e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2323e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.449e-17 3.439e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.738 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 37
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.485e-21
CH4 2.485e-21 2.489e-21 -20.605 -20.604 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.483e-14
H2 2.241e-14 2.245e-14 -13.649 -13.649 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.085 -65.084 0.001
O[18O] 0.000e+00 0.000e+00 -67.484 -67.483 0.001
[13C](-4) 2.754e-23
[13C]H4 2.754e-23 2.758e-23 -22.560 -22.559 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 1.446e-35
[14C]H4 1.446e-35 1.449e-35 -34.840 -34.839 0.001
[14C](4) 3.449e-17
H[14C]O3- 2.786e-17 2.549e-17 -16.555 -16.594 -0.039
[14C]O2 5.799e-18 5.809e-18 -17.237 -17.236 0.001
CaH[14C]O3+ 5.885e-19 5.399e-19 -18.230 -18.268 -0.037
H[14C]O2[18O]- 5.558e-20 5.086e-20 -19.255 -19.294 -0.039
H[14C]O[18O]O- 5.558e-20 5.086e-20 -19.255 -19.294 -0.039
H[14C][18O]O2- 5.558e-20 5.086e-20 -19.255 -19.294 -0.039
Ca[14C]O3 3.225e-20 3.231e-20 -19.491 -19.491 0.001
[14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001
[14C]O3-2 1.653e-20 1.159e-20 -19.782 -19.936 -0.154
CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037
CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037
CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037
Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001
H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039
H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039
H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039
[14C]O2[18O]-2 9.895e-23 6.935e-23 -22.005 -22.159 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.484 -67.483 0.001
[18O]2 0.000e+00 0.000e+00 -70.485 -70.484 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.70* -22.56 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.13* -22.64 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.98* -34.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.77 -17.24 -1.47 [14C]O2
[14C]O[18O](g) -18.15* -19.94 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.19* -70.48 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.44* -8.74 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.23* -6.04 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.13* -11.44 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.74* -20.60 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.50* -13.65 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.19* -65.08 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.89* -67.78 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 71.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 70.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 71.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.69e-18 2.69e-18 5.38e-15
Ca[14C]O2[18O](s) 1.66e-20 1.66e-20 3.32e-17
Ca[14C]O[18O]2(s) 3.40e-23 3.40e-23 6.81e-20
Ca[14C][18O]3(s) 2.33e-26 2.23e-26 4.66e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9873 permil
R(13C) 1.11636e-02 -1.4869 permil
R(14C) 5.44082e-15 0.4627 pmc
R(18O) H2O(l) 1.99520e-03 -4.9889 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(13C) CO2(aq) 1.10837e-02 -8.6323 permil
R(14C) CO2(aq) 5.36318e-15 0.4561 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9889 permil
R(13C) HCO3- 1.11801e-02 -0.0074958 permil
R(14C) HCO3- 5.45690e-15 0.46407 pmc
R(18O) CO3-2 1.99520e-03 -4.9889 permil
R(13C) CO3-2 1.11641e-02 -1.4426 permil
R(14C) CO3-2 5.44125e-15 0.46274 pmc
R(13C) CH4(aq) 1.10837e-02 -8.6323 permil
R(14C) CH4(aq) 5.36318e-15 0.4561 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12023e-02 1.9731 permil
R(14C) Calcite 5.47854e-15 0.46591 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6909e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.177e-17 3.168e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.215 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.616e-25
CH4 1.616e-25 1.618e-25 -24.792 -24.791 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.026e-15
H2 2.013e-15 2.016e-15 -14.696 -14.695 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.991 -62.991 0.001
O[18O] 0.000e+00 0.000e+00 -65.390 -65.390 0.001
[13C](-4) 1.791e-27
[13C]H4 1.791e-27 1.794e-27 -26.747 -26.746 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.124e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 8.666e-40
[14C]H4 8.666e-40 8.680e-40 -39.062 -39.061 0.001
[14C](4) 3.177e-17
H[14C]O3- 2.566e-17 2.348e-17 -16.591 -16.629 -0.039
[14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001
CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037
H[14C]O2[18O]- 5.120e-20 4.685e-20 -19.291 -19.329 -0.039
H[14C]O[18O]O- 5.120e-20 4.685e-20 -19.291 -19.329 -0.039
H[14C][18O]O2- 5.120e-20 4.685e-20 -19.291 -19.329 -0.039
Ca[14C]O3 2.971e-20 2.976e-20 -19.527 -19.526 0.001
[14C]O[18O] 2.222e-20 2.225e-20 -19.653 -19.653 0.001
[14C]O3-2 1.523e-20 1.067e-20 -19.817 -19.972 -0.154
CaH[14C]O2[18O]+ 1.082e-21 9.923e-22 -20.966 -21.003 -0.037
CaH[14C]O[18O]O+ 1.082e-21 9.923e-22 -20.966 -21.003 -0.037
CaH[14C][18O]O2+ 1.082e-21 9.923e-22 -20.966 -21.003 -0.037
Ca[14C]O2[18O] 1.778e-22 1.781e-22 -21.750 -21.749 0.001
H[14C]O[18O]2- 1.022e-22 9.347e-23 -21.991 -22.029 -0.039
H[14C][18O]2O- 1.022e-22 9.347e-23 -21.991 -22.029 -0.039
H[14C][18O]O[18O]- 1.022e-22 9.347e-23 -21.991 -22.029 -0.039
[14C]O2[18O]-2 9.115e-23 6.389e-23 -22.040 -22.195 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.390 -65.390 0.001
[18O]2 0.000e+00 0.000e+00 -68.392 -68.391 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -23.89* -26.75 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.17* -22.67 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -36.20* -39.06 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.80 -17.27 -1.47 [14C]O2
[14C]O[18O](g) -18.18* -19.97 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -66.10* -68.39 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.48* -8.78 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.27* -6.08 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.17* -11.48 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -21.93* -24.79 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -11.55* -14.70 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -60.10* -62.99 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -62.80* -65.69 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 72.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 71.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 72.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.48e-18 2.48e-18 4.96e-15
Ca[14C]O2[18O](s) 1.53e-20 1.53e-20 3.05e-17
Ca[14C]O[18O]2(s) 3.14e-23 3.13e-23 6.27e-20
Ca[14C][18O]3(s) 2.15e-26 2.05e-26 4.29e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9872 permil
R(13C) 1.11637e-02 -1.4792 permil
R(14C) 5.01222e-15 0.42625 pmc
R(18O) H2O(l) 1.99520e-03 -4.9887 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(13C) CO2(aq) 1.10838e-02 -8.6246 permil
R(14C) CO2(aq) 4.94069e-15 0.42017 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9887 permil
R(13C) HCO3- 1.11802e-02 0.00024386 permil
R(14C) HCO3- 5.02703e-15 0.42751 pmc
R(18O) CO3-2 1.99520e-03 -4.9887 permil
R(13C) CO3-2 1.11642e-02 -1.4348 permil
R(14C) CO3-2 5.01261e-15 0.42628 pmc
R(13C) CH4(aq) 1.10838e-02 -8.6246 permil
R(14C) CH4(aq) 4.94069e-15 0.42017 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12023e-02 1.9809 permil
R(14C) Calcite 5.04696e-15 0.4292 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 2.927e-17 2.918e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.846 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 32
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.824e-20
CH4 1.824e-20 1.827e-20 -19.739 -19.738 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.378e-14
H2 3.689e-14 3.695e-14 -13.433 -13.432 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.518 -65.517 0.001
O[18O] 0.000e+00 0.000e+00 -67.917 -67.916 0.001
[13C](-4) 2.021e-22
[13C]H4 2.021e-22 2.025e-22 -21.694 -21.694 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.010e-35
[14C]H4 9.010e-35 9.025e-35 -34.045 -34.045 0.001
[14C](4) 2.927e-17
H[14C]O3- 2.364e-17 2.163e-17 -16.626 -16.665 -0.039
[14C]O2 4.921e-18 4.930e-18 -17.308 -17.307 0.001
CaH[14C]O3+ 4.994e-19 4.582e-19 -18.302 -18.339 -0.037
H[14C]O2[18O]- 4.717e-20 4.316e-20 -19.326 -19.365 -0.039
H[14C]O[18O]O- 4.717e-20 4.316e-20 -19.326 -19.365 -0.039
H[14C][18O]O2- 4.717e-20 4.316e-20 -19.326 -19.365 -0.039
Ca[14C]O3 2.737e-20 2.742e-20 -19.563 -19.562 0.001
[14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001
[14C]O3-2 1.403e-20 9.833e-21 -19.853 -20.007 -0.154
CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037
CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037
CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037
Ca[14C]O2[18O] 1.638e-22 1.641e-22 -21.786 -21.785 0.001
H[14C]O[18O]2- 9.411e-23 8.611e-23 -22.026 -22.065 -0.039
H[14C][18O]2O- 9.411e-23 8.611e-23 -22.026 -22.065 -0.039
H[14C][18O]O[18O]- 9.411e-23 8.611e-23 -22.026 -22.065 -0.039
[14C]O2[18O]-2 8.397e-23 5.886e-23 -22.076 -22.230 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.917 -67.916 0.001
[18O]2 0.000e+00 0.000e+00 -70.918 -70.917 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.83* -21.69 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.20* -22.71 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.18* -34.04 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.84 -17.31 -1.47 [14C]O2
[14C]O[18O](g) -18.22* -20.01 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.63* -70.92 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.52* -8.81 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.30* -6.11 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.20* -11.51 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.88* -19.74 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.28* -13.43 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.62* -65.52 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.32* -68.22 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 73.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 72.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 73.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.28e-18 2.28e-18 4.57e-15
Ca[14C]O2[18O](s) 1.41e-20 1.41e-20 2.81e-17
Ca[14C]O[18O]2(s) 2.89e-23 2.89e-23 5.78e-20
Ca[14C][18O]3(s) 1.98e-26 1.88e-26 3.95e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9871 permil
R(13C) 1.11637e-02 -1.472 permil
R(14C) 4.61737e-15 0.39267 pmc
R(18O) H2O(l) 1.99520e-03 -4.9886 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(13C) CO2(aq) 1.10839e-02 -8.6175 permil
R(14C) CO2(aq) 4.55148e-15 0.38707 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9886 permil
R(13C) HCO3- 1.11803e-02 0.0073758 permil
R(14C) HCO3- 4.63101e-15 0.39383 pmc
R(18O) CO3-2 1.99520e-03 -4.9886 permil
R(13C) CO3-2 1.11642e-02 -1.4277 permil
R(14C) CO3-2 4.61773e-15 0.3927 pmc
R(13C) CH4(aq) 1.10839e-02 -8.6175 permil
R(14C) CH4(aq) 4.55148e-15 0.38707 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12024e-02 1.988 permil
R(14C) Calcite 4.64938e-15 0.39539 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6728e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.9318e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 2.696e-17 2.688e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.597 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 38
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.837e-22
CH4 1.837e-22 1.840e-22 -21.736 -21.735 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.337e-14
H2 1.169e-14 1.171e-14 -13.932 -13.932 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.519 -64.519 0.001
O[18O] 0.000e+00 0.000e+00 -66.918 -66.918 0.001
[13C](-4) 2.036e-24
[13C]H4 2.036e-24 2.039e-24 -23.691 -23.691 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 8.359e-37
[14C]H4 8.359e-37 8.373e-37 -36.078 -36.077 0.001
[14C](4) 2.696e-17
H[14C]O3- 2.178e-17 1.993e-17 -16.662 -16.701 -0.039
[14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001
CaH[14C]O3+ 4.601e-19 4.221e-19 -18.337 -18.375 -0.037
H[14C]O2[18O]- 4.345e-20 3.976e-20 -19.362 -19.401 -0.039
H[14C]O[18O]O- 4.345e-20 3.976e-20 -19.362 -19.401 -0.039
H[14C][18O]O2- 4.345e-20 3.976e-20 -19.362 -19.401 -0.039
Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001
[14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001
[14C]O3-2 1.292e-20 9.058e-21 -19.889 -20.043 -0.154
CaH[14C]O2[18O]+ 9.179e-22 8.421e-22 -21.037 -21.075 -0.037
CaH[14C]O[18O]O+ 9.179e-22 8.421e-22 -21.037 -21.075 -0.037
CaH[14C][18O]O2+ 9.179e-22 8.421e-22 -21.037 -21.075 -0.037
Ca[14C]O2[18O] 1.509e-22 1.512e-22 -21.821 -21.821 0.001
H[14C]O[18O]2- 8.670e-23 7.933e-23 -22.062 -22.101 -0.039
H[14C][18O]2O- 8.670e-23 7.933e-23 -22.062 -22.101 -0.039
H[14C][18O]O[18O]- 8.670e-23 7.933e-23 -22.062 -22.101 -0.039
[14C]O2[18O]-2 7.736e-23 5.422e-23 -22.112 -22.266 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.918 -66.918 0.001
[18O]2 0.000e+00 0.000e+00 -69.919 -69.919 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.83* -23.69 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.24* -22.74 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -33.22* -36.08 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.87 -17.34 -1.47 [14C]O2
[14C]O[18O](g) -18.26* -20.04 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.63* -69.92 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.55* -8.85 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.34* -6.15 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.24* -11.55 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.88* -21.74 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.78* -13.93 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.63* -64.52 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.33* -67.22 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 74.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 73.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 74.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.10e-18 2.10e-18 4.21e-15
Ca[14C]O2[18O](s) 1.30e-20 1.30e-20 2.59e-17
Ca[14C]O[18O]2(s) 2.66e-23 2.66e-23 5.32e-20
Ca[14C][18O]3(s) 1.82e-26 1.72e-26 3.64e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9869 permil
R(13C) 1.11638e-02 -1.4655 permil
R(14C) 4.25363e-15 0.36174 pmc
R(18O) H2O(l) 1.99520e-03 -4.9884 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(13C) CO2(aq) 1.10839e-02 -8.611 permil
R(14C) CO2(aq) 4.19293e-15 0.35658 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9884 permil
R(13C) HCO3- 1.11804e-02 0.013948 permil
R(14C) HCO3- 4.26620e-15 0.36281 pmc
R(18O) CO3-2 1.99520e-03 -4.9884 permil
R(13C) CO3-2 1.11643e-02 -1.4212 permil
R(14C) CO3-2 4.25396e-15 0.36177 pmc
R(13C) CH4(aq) 1.10839e-02 -8.611 permil
R(14C) CH4(aq) 4.19293e-15 0.35658 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12025e-02 1.9946 permil
R(14C) Calcite 4.28312e-15 0.36425 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 2.484e-17 2.477e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.756 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 34
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.464e-21
CH4 3.464e-21 3.469e-21 -20.460 -20.460 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.871e-14
H2 2.435e-14 2.439e-14 -13.613 -13.613 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.157 -65.156 0.001
O[18O] 0.000e+00 0.000e+00 -67.556 -67.555 0.001
[13C](-4) 3.839e-23
[13C]H4 3.839e-23 3.845e-23 -22.416 -22.415 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 1.452e-35
[14C]H4 1.452e-35 1.455e-35 -34.838 -34.837 0.001
[14C](4) 2.484e-17
H[14C]O3- 2.006e-17 1.836e-17 -16.698 -16.736 -0.039
[14C]O2 4.177e-18 4.183e-18 -17.379 -17.378 0.001
CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037
H[14C]O2[18O]- 4.003e-20 3.663e-20 -19.398 -19.436 -0.039
H[14C]O[18O]O- 4.003e-20 3.663e-20 -19.398 -19.436 -0.039
H[14C][18O]O2- 4.003e-20 3.663e-20 -19.398 -19.436 -0.039
Ca[14C]O3 2.323e-20 2.327e-20 -19.634 -19.633 0.001
[14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001
[14C]O3-2 1.191e-20 8.345e-21 -19.924 -20.079 -0.154
CaH[14C]O2[18O]+ 8.456e-22 7.758e-22 -21.073 -21.110 -0.037
CaH[14C]O[18O]O+ 8.456e-22 7.758e-22 -21.073 -21.110 -0.037
CaH[14C][18O]O2+ 8.456e-22 7.758e-22 -21.073 -21.110 -0.037
Ca[14C]O2[18O] 1.390e-22 1.393e-22 -21.857 -21.856 0.001
H[14C]O[18O]2- 7.987e-23 7.308e-23 -22.098 -22.136 -0.039
H[14C][18O]2O- 7.987e-23 7.308e-23 -22.098 -22.136 -0.039
H[14C][18O]O[18O]- 7.987e-23 7.308e-23 -22.098 -22.136 -0.039
[14C]O2[18O]-2 7.126e-23 4.995e-23 -22.147 -22.301 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.556 -67.555 0.001
[18O]2 0.000e+00 0.000e+00 -70.557 -70.556 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.56* -22.42 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.27* -22.78 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.98* -34.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.91 -17.38 -1.47 [14C]O2
[14C]O[18O](g) -18.29* -20.08 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.27* -70.56 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.59* -8.88 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.38* -6.18 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.27* -11.58 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.60* -20.46 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.46* -13.61 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.26* -65.16 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.96* -67.86 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 75.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 74.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 75.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.94e-18 1.94e-18 3.88e-15
Ca[14C]O2[18O](s) 1.19e-20 1.19e-20 2.39e-17
Ca[14C]O[18O]2(s) 2.45e-23 2.45e-23 4.90e-20
Ca[14C][18O]3(s) 1.68e-26 1.58e-26 3.35e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9868 permil
R(13C) 1.11639e-02 -1.4594 permil
R(14C) 3.91855e-15 0.33324 pmc
R(18O) H2O(l) 1.99520e-03 -4.9883 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10840e-02 -8.605 permil
R(14C) CO2(aq) 3.86262e-15 0.32849 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9883 permil
R(13C) HCO3- 1.11804e-02 0.020004 permil
R(14C) HCO3- 3.93012e-15 0.33423 pmc
R(18O) CO3-2 1.99520e-03 -4.9883 permil
R(13C) CO3-2 1.11644e-02 -1.4151 permil
R(14C) CO3-2 3.91885e-15 0.33327 pmc
R(13C) CH4(aq) 1.10840e-02 -8.605 permil
R(14C) CH4(aq) 3.86262e-15 0.32849 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12026e-02 2.0007 permil
R(14C) Calcite 3.94571e-15 0.33555 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.638e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 2.288e-17 2.282e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.947 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 39
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.158e-19
CH4 1.158e-19 1.159e-19 -18.936 -18.936 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.171e-13
H2 5.856e-14 5.865e-14 -13.232 -13.232 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.919 -65.918 0.001
O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001
[13C](-4) 1.283e-21
[13C]H4 1.283e-21 1.285e-21 -20.892 -20.891 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 4.471e-34
[14C]H4 4.471e-34 4.479e-34 -33.350 -33.349 0.001
[14C](4) 2.288e-17
H[14C]O3- 1.848e-17 1.691e-17 -16.733 -16.772 -0.039
[14C]O2 3.848e-18 3.854e-18 -17.415 -17.414 0.001
CaH[14C]O3+ 3.904e-19 3.582e-19 -18.408 -18.446 -0.037
H[14C]O2[18O]- 3.688e-20 3.374e-20 -19.433 -19.472 -0.039
H[14C]O[18O]O- 3.688e-20 3.374e-20 -19.433 -19.472 -0.039
H[14C][18O]O2- 3.688e-20 3.374e-20 -19.433 -19.472 -0.039
Ca[14C]O3 2.140e-20 2.143e-20 -19.670 -19.669 0.001
[14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001
[14C]O3-2 1.097e-20 7.687e-21 -19.960 -20.114 -0.154
CaH[14C]O2[18O]+ 7.790e-22 7.147e-22 -21.108 -21.146 -0.037
CaH[14C]O[18O]O+ 7.790e-22 7.147e-22 -21.108 -21.146 -0.037
CaH[14C][18O]O2+ 7.790e-22 7.147e-22 -21.108 -21.146 -0.037
Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.893 -21.892 0.001
H[14C]O[18O]2- 7.358e-23 6.732e-23 -22.133 -22.172 -0.039
H[14C][18O]2O- 7.358e-23 6.732e-23 -22.133 -22.172 -0.039
H[14C][18O]O[18O]- 7.358e-23 6.732e-23 -22.133 -22.172 -0.039
[14C]O2[18O]-2 6.565e-23 4.601e-23 -22.183 -22.337 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.318 -68.317 0.001
[18O]2 0.000e+00 0.000e+00 -71.319 -71.318 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.03* -20.89 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.31* -22.81 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.49* -33.35 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.95 -17.41 -1.47 [14C]O2
[14C]O[18O](g) -18.33* -20.11 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.03* -71.32 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.62* -8.92 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.41* -6.22 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.31* -11.62 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.08* -18.94 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.08* -13.23 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.03* -65.92 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.73* -68.62 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 76.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 75.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 76.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.79e-18 1.79e-18 3.57e-15
Ca[14C]O2[18O](s) 1.10e-20 1.10e-20 2.20e-17
Ca[14C]O[18O]2(s) 2.26e-23 2.26e-23 4.52e-20
Ca[14C][18O]3(s) 1.54e-26 1.44e-26 3.09e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9867 permil
R(13C) 1.11639e-02 -1.4539 permil
R(14C) 3.60986e-15 0.30699 pmc
R(18O) H2O(l) 1.99520e-03 -4.9882 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10841e-02 -8.5995 permil
R(14C) CO2(aq) 3.55834e-15 0.30261 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9882 permil
R(13C) HCO3- 1.11805e-02 0.025584 permil
R(14C) HCO3- 3.62052e-15 0.3079 pmc
R(18O) CO3-2 1.99520e-03 -4.9882 permil
R(13C) CO3-2 1.11644e-02 -1.4095 permil
R(14C) CO3-2 3.61014e-15 0.30701 pmc
R(13C) CH4(aq) 1.10841e-02 -8.5995 permil
R(14C) CH4(aq) 3.55834e-15 0.30261 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12026e-02 2.0063 permil
R(14C) Calcite 3.63488e-15 0.30912 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6926e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -4.885e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 2.108e-17 2.102e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.003 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 30
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.248e-19
CH4 3.248e-19 3.253e-19 -18.488 -18.488 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.516e-13
H2 7.579e-14 7.591e-14 -13.120 -13.120 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.143 -66.142 0.001
O[18O] 0.000e+00 0.000e+00 -68.542 -68.541 0.001
[13C](-4) 3.600e-21
[13C]H4 3.600e-21 3.606e-21 -20.444 -20.443 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 1.156e-33
[14C]H4 1.156e-33 1.158e-33 -32.937 -32.936 0.001
[14C](4) 2.108e-17
H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039
[14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001
CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037
H[14C]O2[18O]- 3.397e-20 3.108e-20 -19.469 -19.507 -0.039
H[14C]O[18O]O- 3.397e-20 3.108e-20 -19.469 -19.507 -0.039
H[14C][18O]O2- 3.397e-20 3.108e-20 -19.469 -19.507 -0.039
Ca[14C]O3 1.971e-20 1.975e-20 -19.705 -19.705 0.001
[14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001
[14C]O3-2 1.010e-20 7.082e-21 -19.996 -20.150 -0.154
CaH[14C]O2[18O]+ 7.176e-22 6.584e-22 -21.144 -21.182 -0.037
CaH[14C]O[18O]O+ 7.176e-22 6.584e-22 -21.144 -21.182 -0.037
CaH[14C][18O]O2+ 7.176e-22 6.584e-22 -21.144 -21.182 -0.037
Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001
H[14C]O[18O]2- 6.778e-23 6.202e-23 -22.169 -22.207 -0.039
H[14C][18O]2O- 6.778e-23 6.202e-23 -22.169 -22.207 -0.039
H[14C][18O]O[18O]- 6.778e-23 6.202e-23 -22.169 -22.207 -0.039
[14C]O2[18O]-2 6.048e-23 4.239e-23 -22.218 -22.373 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.542 -68.541 0.001
[18O]2 0.000e+00 0.000e+00 -71.543 -71.542 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.58* -20.44 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.35* -22.85 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.08* -32.94 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -15.98 -17.45 -1.47 [14C]O2
[14C]O[18O](g) -18.36* -20.15 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.25* -71.54 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.66* -8.96 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.45* -6.26 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.35* -11.66 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.63* -18.49 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.97* -13.12 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.25* -66.14 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.95* -68.84 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 77.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 76.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 77.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.65e-18 1.65e-18 3.29e-15
Ca[14C]O2[18O](s) 1.01e-20 1.01e-20 2.03e-17
Ca[14C]O[18O]2(s) 2.08e-23 2.08e-23 4.16e-20
Ca[14C][18O]3(s) 1.42e-26 1.32e-26 2.85e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9865 permil
R(13C) 1.11640e-02 -1.4487 permil
R(14C) 3.32549e-15 0.28281 pmc
R(18O) H2O(l) 1.99520e-03 -4.988 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10841e-02 -8.5944 permil
R(14C) CO2(aq) 3.27803e-15 0.27877 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.988 permil
R(13C) HCO3- 1.11805e-02 0.030726 permil
R(14C) HCO3- 3.33531e-15 0.28364 pmc
R(18O) CO3-2 1.99520e-03 -4.988 permil
R(13C) CO3-2 1.11645e-02 -1.4044 permil
R(14C) CO3-2 3.32575e-15 0.28283 pmc
R(13C) CH4(aq) 1.10841e-02 -8.5944 permil
R(14C) CH4(aq) 3.27803e-15 0.27877 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.12027e-02 2.0114 permil
R(14C) Calcite 3.34854e-15 0.28477 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8424e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1213e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.942e-17 1.936e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.995 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.833e-19
CH4 2.833e-19 2.837e-19 -18.548 -18.547 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.465e-13
H2 7.324e-14 7.336e-14 -13.135 -13.135 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.113 -66.113 0.001
O[18O] 0.000e+00 0.000e+00 -68.512 -68.512 0.001
[13C](-4) 3.140e-21
[13C]H4 3.140e-21 3.145e-21 -20.503 -20.502 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.286e-34
[14C]H4 9.286e-34 9.301e-34 -33.032 -33.031 0.001
[14C](4) 1.942e-17
H[14C]O3- 1.569e-17 1.435e-17 -16.805 -16.843 -0.039
[14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001
CaH[14C]O3+ 3.313e-19 3.040e-19 -18.480 -18.517 -0.037
H[14C]O2[18O]- 3.129e-20 2.863e-20 -19.505 -19.543 -0.039
H[14C]O[18O]O- 3.129e-20 2.863e-20 -19.505 -19.543 -0.039
H[14C][18O]O2- 3.129e-20 2.863e-20 -19.505 -19.543 -0.039
Ca[14C]O3 1.816e-20 1.819e-20 -19.741 -19.740 0.001
[14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001
[14C]O3-2 9.308e-21 6.524e-21 -20.031 -20.185 -0.154
CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037
CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037
CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037
Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001
H[14C]O[18O]2- 6.244e-23 5.713e-23 -22.205 -22.243 -0.039
H[14C][18O]2O- 6.244e-23 5.713e-23 -22.205 -22.243 -0.039
H[14C][18O]O[18O]- 6.244e-23 5.713e-23 -22.205 -22.243 -0.039
[14C]O2[18O]-2 5.571e-23 3.905e-23 -22.254 -22.408 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.512 -68.512 0.001
[18O]2 0.000e+00 0.000e+00 -71.513 -71.513 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.64* -20.50 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.38* -22.89 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.17* -33.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.02 -17.49 -1.47 [14C]O2
[14C]O[18O](g) -18.40* -20.19 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.22* -71.51 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.69* -8.99 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.48* -6.29 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.38* -11.69 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.69* -18.55 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.98* -13.13 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.22* -66.11 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.92* -68.81 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 78.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 77.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 78.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.52e-18 1.52e-18 3.03e-15
Ca[14C]O2[18O](s) 9.34e-21 9.34e-21 1.87e-17
Ca[14C]O[18O]2(s) 1.92e-23 1.92e-23 3.83e-20
Ca[14C][18O]3(s) 1.31e-26 1.21e-26 2.62e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9864 permil
R(13C) 1.11641e-02 -1.444 permil
R(14C) 3.06352e-15 0.26053 pmc
R(18O) H2O(l) 1.99520e-03 -4.9879 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10842e-02 -8.5897 permil
R(14C) CO2(aq) 3.01980e-15 0.25681 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9879 permil
R(13C) HCO3- 1.11806e-02 0.035464 permil
R(14C) HCO3- 3.07257e-15 0.2613 pmc
R(18O) CO3-2 1.99520e-03 -4.9879 permil
R(13C) CO3-2 1.11646e-02 -1.3997 permil
R(14C) CO3-2 3.06376e-15 0.26055 pmc
R(13C) CH4(aq) 1.10842e-02 -8.5897 permil
R(14C) CH4(aq) 3.01980e-15 0.25681 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12027e-02 2.0162 permil
R(14C) Calcite 3.08475e-15 0.26233 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7837e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.789e-17 1.784e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.003 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 41
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.291e-19
CH4 3.291e-19 3.296e-19 -18.483 -18.482 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.521e-13
H2 7.604e-14 7.616e-14 -13.119 -13.118 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.146 -66.145 0.001
O[18O] 0.000e+00 0.000e+00 -68.545 -68.544 0.001
[13C](-4) 3.647e-21
[13C]H4 3.647e-21 3.653e-21 -20.438 -20.437 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.937e-34
[14C]H4 9.937e-34 9.954e-34 -33.003 -33.002 0.001
[14C](4) 1.789e-17
H[14C]O3- 1.445e-17 1.322e-17 -16.840 -16.879 -0.039
[14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001
CaH[14C]O3+ 3.052e-19 2.800e-19 -18.515 -18.553 -0.037
H[14C]O2[18O]- 2.883e-20 2.638e-20 -19.540 -19.579 -0.039
H[14C]O[18O]O- 2.883e-20 2.638e-20 -19.540 -19.579 -0.039
H[14C][18O]O2- 2.883e-20 2.638e-20 -19.540 -19.579 -0.039
Ca[14C]O3 1.673e-20 1.676e-20 -19.777 -19.776 0.001
[14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001
[14C]O3-2 8.575e-21 6.010e-21 -20.067 -20.221 -0.154
CaH[14C]O2[18O]+ 6.090e-22 5.587e-22 -21.215 -21.253 -0.037
CaH[14C]O[18O]O+ 6.090e-22 5.587e-22 -21.215 -21.253 -0.037
CaH[14C][18O]O2+ 6.090e-22 5.587e-22 -21.215 -21.253 -0.037
Ca[14C]O2[18O] 1.001e-22 1.003e-22 -21.999 -21.999 0.001
H[14C]O[18O]2- 5.752e-23 5.263e-23 -22.240 -22.279 -0.039
H[14C][18O]2O- 5.752e-23 5.263e-23 -22.240 -22.279 -0.039
H[14C][18O]O[18O]- 5.752e-23 5.263e-23 -22.240 -22.279 -0.039
[14C]O2[18O]-2 5.132e-23 3.597e-23 -22.290 -22.444 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.545 -68.544 0.001
[18O]2 0.000e+00 0.000e+00 -71.546 -71.545 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.58* -20.44 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.42* -22.92 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.14* -33.00 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.05 -17.52 -1.47 [14C]O2
[14C]O[18O](g) -18.43* -20.22 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.25* -71.55 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.73* -9.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.52* -6.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.42* -11.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.62* -18.48 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.97* -13.12 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.25* -66.15 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.95* -68.85 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 79.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 78.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 79.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.40e-18 1.40e-18 2.79e-15
Ca[14C]O2[18O](s) 8.60e-21 8.60e-21 1.72e-17
Ca[14C]O[18O]2(s) 1.77e-23 1.77e-23 3.53e-20
Ca[14C][18O]3(s) 1.21e-26 1.11e-26 2.42e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9862 permil
R(13C) 1.11641e-02 -1.4396 permil
R(14C) 2.82218e-15 0.24 pmc
R(18O) H2O(l) 1.99520e-03 -4.9878 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10842e-02 -8.5854 permil
R(14C) CO2(aq) 2.78191e-15 0.23658 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9878 permil
R(13C) HCO3- 1.11806e-02 0.039831 permil
R(14C) HCO3- 2.83052e-15 0.24071 pmc
R(18O) CO3-2 1.99520e-03 -4.9878 permil
R(13C) CO3-2 1.11646e-02 -1.3953 permil
R(14C) CO3-2 2.82240e-15 0.24002 pmc
R(13C) CH4(aq) 1.10842e-02 -8.5854 permil
R(14C) CH4(aq) 2.78191e-15 0.23658 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12028e-02 2.0206 permil
R(14C) Calcite 2.84175e-15 0.24167 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6965e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.648e-17 1.643e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.974 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.916e-19
CH4 1.916e-19 1.919e-19 -18.718 -18.717 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.328e-13
H2 6.642e-14 6.652e-14 -13.178 -13.177 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.028 -66.028 0.001
O[18O] 0.000e+00 0.000e+00 -68.427 -68.427 0.001
[13C](-4) 2.123e-21
[13C]H4 2.123e-21 2.127e-21 -20.673 -20.672 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 5.329e-34
[14C]H4 5.329e-34 5.338e-34 -33.273 -33.273 0.001
[14C](4) 1.648e-17
H[14C]O3- 1.331e-17 1.218e-17 -16.876 -16.914 -0.039
[14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001
CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037
H[14C]O2[18O]- 2.656e-20 2.430e-20 -19.576 -19.614 -0.039
H[14C]O[18O]O- 2.656e-20 2.430e-20 -19.576 -19.614 -0.039
H[14C][18O]O2- 2.656e-20 2.430e-20 -19.576 -19.614 -0.039
Ca[14C]O3 1.541e-20 1.544e-20 -19.812 -19.811 0.001
[14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001
[14C]O3-2 7.899e-21 5.537e-21 -20.102 -20.257 -0.154
CaH[14C]O2[18O]+ 5.610e-22 5.147e-22 -21.251 -21.288 -0.037
CaH[14C]O[18O]O+ 5.610e-22 5.147e-22 -21.251 -21.288 -0.037
CaH[14C][18O]O2+ 5.610e-22 5.147e-22 -21.251 -21.288 -0.037
Ca[14C]O2[18O] 9.225e-23 9.240e-23 -22.035 -22.034 0.001
H[14C]O[18O]2- 5.299e-23 4.849e-23 -22.276 -22.314 -0.039
H[14C][18O]2O- 5.299e-23 4.849e-23 -22.276 -22.314 -0.039
H[14C][18O]O[18O]- 5.299e-23 4.849e-23 -22.276 -22.314 -0.039
[14C]O2[18O]-2 4.728e-23 3.314e-23 -22.325 -22.480 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.427 -68.427 0.001
[18O]2 0.000e+00 0.000e+00 -71.428 -71.428 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.81* -20.67 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.45* -22.96 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.41* -33.27 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.09 -17.56 -1.47 [14C]O2
[14C]O[18O](g) -18.47* -20.26 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.14* -71.43 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.76* -9.06 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.55* -6.36 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.45* -11.76 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.86* -18.72 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.03* -13.18 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.14* -66.03 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.84* -68.73 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 80.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 79.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 80.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.29e-18 1.29e-18 2.57e-15
Ca[14C]O2[18O](s) 7.92e-21 7.92e-21 1.58e-17
Ca[14C]O[18O]2(s) 1.63e-23 1.63e-23 3.25e-20
Ca[14C][18O]3(s) 1.11e-26 1.01e-26 2.23e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9861 permil
R(13C) 1.11641e-02 -1.4356 permil
R(14C) 2.59986e-15 0.2211 pmc
R(18O) H2O(l) 1.99520e-03 -4.9876 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10843e-02 -8.5814 permil
R(14C) CO2(aq) 2.56276e-15 0.21794 pmc
R(18O) CO2(aq) 2.07916e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9876 permil
R(13C) HCO3- 1.11807e-02 0.043854 permil
R(14C) HCO3- 2.60754e-15 0.22175 pmc
R(18O) CO3-2 1.99520e-03 -4.9876 permil
R(13C) CO3-2 1.11646e-02 -1.3913 permil
R(14C) CO3-2 2.60007e-15 0.22112 pmc
R(13C) CH4(aq) 1.10843e-02 -8.5814 permil
R(14C) CH4(aq) 2.56276e-15 0.21794 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12028e-02 2.0246 permil
R(14C) Calcite 2.61788e-15 0.22263 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.518e-17 1.514e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.867 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 83
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.647e-20
CH4 2.647e-20 2.651e-20 -19.577 -19.577 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.099e-14
H2 4.049e-14 4.056e-14 -13.393 -13.392 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.599 -65.598 0.001
O[18O] 0.000e+00 0.000e+00 -67.998 -67.997 0.001
[13C](-4) 2.934e-22
[13C]H4 2.934e-22 2.939e-22 -21.533 -21.532 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 6.783e-35
[14C]H4 6.783e-35 6.794e-35 -34.169 -34.168 0.001
[14C](4) 1.518e-17
H[14C]O3- 1.226e-17 1.122e-17 -16.911 -16.950 -0.039
[14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001
CaH[14C]O3+ 2.590e-19 2.377e-19 -18.587 -18.624 -0.037
H[14C]O2[18O]- 2.447e-20 2.239e-20 -19.611 -19.650 -0.039
H[14C]O[18O]O- 2.447e-20 2.239e-20 -19.611 -19.650 -0.039
H[14C][18O]O2- 2.447e-20 2.239e-20 -19.611 -19.650 -0.039
Ca[14C]O3 1.420e-20 1.422e-20 -19.848 -19.847 0.001
[14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001
[14C]O3-2 7.277e-21 5.100e-21 -20.138 -20.292 -0.154
CaH[14C]O2[18O]+ 5.168e-22 4.742e-22 -21.287 -21.324 -0.037
CaH[14C]O[18O]O+ 5.168e-22 4.742e-22 -21.287 -21.324 -0.037
CaH[14C][18O]O2+ 5.168e-22 4.742e-22 -21.287 -21.324 -0.037
Ca[14C]O2[18O] 8.498e-23 8.512e-23 -22.071 -22.070 0.001
H[14C]O[18O]2- 4.882e-23 4.467e-23 -22.311 -22.350 -0.039
H[14C][18O]2O- 4.882e-23 4.467e-23 -22.311 -22.350 -0.039
H[14C][18O]O[18O]- 4.882e-23 4.467e-23 -22.311 -22.350 -0.039
[14C]O2[18O]-2 4.356e-23 3.053e-23 -22.361 -22.515 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.998 -67.997 0.001
[18O]2 0.000e+00 0.000e+00 -70.999 -70.998 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.67* -21.53 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.49* -22.99 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.31* -34.17 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.12 -17.59 -1.47 [14C]O2
[14C]O[18O](g) -18.51* -20.29 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.71* -71.00 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.80* -9.10 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.59* -6.40 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.49* -11.80 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.72* -19.58 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.24* -13.39 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.71* -65.60 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.41* -68.30 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 81.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 80.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 81.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.19e-18 1.19e-18 2.37e-15
Ca[14C]O2[18O](s) 7.30e-21 7.30e-21 1.46e-17
Ca[14C]O[18O]2(s) 1.50e-23 1.50e-23 3.00e-20
Ca[14C][18O]3(s) 1.02e-26 9.25e-27 2.05e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.986 permil
R(13C) 1.11642e-02 -1.4319 permil
R(14C) 2.39505e-15 0.20368 pmc
R(18O) H2O(l) 1.99520e-03 -4.9875 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(13C) CO2(aq) 1.10843e-02 -8.5777 permil
R(14C) CO2(aq) 2.36087e-15 0.20077 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9875 permil
R(13C) HCO3- 1.11807e-02 0.047562 permil
R(14C) HCO3- 2.40213e-15 0.20428 pmc
R(18O) CO3-2 1.99520e-03 -4.9875 permil
R(13C) CO3-2 1.11647e-02 -1.3876 permil
R(14C) CO3-2 2.39524e-15 0.2037 pmc
R(13C) CH4(aq) 1.10843e-02 -8.5777 permil
R(14C) CH4(aq) 2.36087e-15 0.20077 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12029e-02 2.0283 permil
R(14C) Calcite 2.41166e-15 0.20509 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7446e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.399e-17 1.394e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.846 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.815e-20
CH4 1.815e-20 1.818e-20 -19.741 -19.740 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.370e-14
H2 3.685e-14 3.691e-14 -13.434 -13.433 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.517 -65.516 0.001
O[18O] 0.000e+00 0.000e+00 -67.916 -67.915 0.001
[13C](-4) 2.012e-22
[13C]H4 2.012e-22 2.015e-22 -21.696 -21.696 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 4.285e-35
[14C]H4 4.285e-35 4.292e-35 -34.368 -34.367 0.001
[14C](4) 1.399e-17
H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.986 -0.039
[14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001
CaH[14C]O3+ 2.386e-19 2.189e-19 -18.622 -18.660 -0.037
H[14C]O2[18O]- 2.254e-20 2.062e-20 -19.647 -19.686 -0.039
H[14C]O[18O]O- 2.254e-20 2.062e-20 -19.647 -19.686 -0.039
H[14C][18O]O2- 2.254e-20 2.062e-20 -19.647 -19.686 -0.039
Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001
[14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001
[14C]O3-2 6.704e-21 4.699e-21 -20.174 -20.328 -0.154
CaH[14C]O2[18O]+ 4.761e-22 4.368e-22 -21.322 -21.360 -0.037
CaH[14C]O[18O]O+ 4.761e-22 4.368e-22 -21.322 -21.360 -0.037
CaH[14C][18O]O2+ 4.761e-22 4.368e-22 -21.322 -21.360 -0.037
Ca[14C]O2[18O] 7.829e-23 7.842e-23 -22.106 -22.106 0.001
H[14C]O[18O]2- 4.497e-23 4.115e-23 -22.347 -22.386 -0.039
H[14C][18O]2O- 4.497e-23 4.115e-23 -22.347 -22.386 -0.039
H[14C][18O]O[18O]- 4.497e-23 4.115e-23 -22.347 -22.386 -0.039
[14C]O2[18O]-2 4.012e-23 2.812e-23 -22.397 -22.551 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.916 -67.915 0.001
[18O]2 0.000e+00 0.000e+00 -70.917 -70.916 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.84* -21.70 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.52* -23.03 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.51* -34.37 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.16 -17.63 -1.47 [14C]O2
[14C]O[18O](g) -18.54* -20.33 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.63* -70.92 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.84* -9.13 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.63* -6.43 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.52* -11.83 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.88* -19.74 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.28* -13.43 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.62* -65.52 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.32* -68.22 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 82.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 81.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 82.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.09e-18 1.09e-18 2.18e-15
Ca[14C]O2[18O](s) 6.72e-21 6.72e-21 1.34e-17
Ca[14C]O[18O]2(s) 1.38e-23 1.38e-23 2.76e-20
Ca[14C][18O]3(s) 9.44e-27 8.44e-27 1.89e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9858 permil
R(13C) 1.11642e-02 -1.4285 permil
R(14C) 2.20638e-15 0.18764 pmc
R(18O) H2O(l) 1.99520e-03 -4.9873 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.021 permil
R(13C) CO2(aq) 1.10843e-02 -8.5743 permil
R(14C) CO2(aq) 2.17489e-15 0.18496 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9873 permil
R(13C) HCO3- 1.11808e-02 0.050978 permil
R(14C) HCO3- 2.21290e-15 0.18819 pmc
R(18O) CO3-2 1.99520e-03 -4.9873 permil
R(13C) CO3-2 1.11647e-02 -1.3842 permil
R(14C) CO3-2 2.20655e-15 0.18765 pmc
R(13C) CH4(aq) 1.10843e-02 -8.5743 permil
R(14C) CH4(aq) 2.17489e-15 0.18496 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12029e-02 2.0317 permil
R(14C) Calcite 2.22167e-15 0.18894 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7665e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.288e-17 1.285e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.520 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.488e-23
CH4 4.488e-23 4.495e-23 -22.348 -22.347 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.643e-14
H2 8.217e-15 8.230e-15 -14.085 -14.085 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.213 -64.213 0.001
O[18O] 0.000e+00 0.000e+00 -66.612 -66.612 0.001
[13C](-4) 4.974e-25
[13C]H4 4.974e-25 4.983e-25 -24.303 -24.303 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.760e-38
[14C]H4 9.760e-38 9.776e-38 -37.011 -37.010 0.001
[14C](4) 1.288e-17
H[14C]O3- 1.041e-17 9.522e-18 -16.983 -17.021 -0.039
[14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001
CaH[14C]O3+ 2.198e-19 2.017e-19 -18.658 -18.695 -0.037
H[14C]O2[18O]- 2.076e-20 1.900e-20 -19.683 -19.721 -0.039
H[14C]O[18O]O- 2.076e-20 1.900e-20 -19.683 -19.721 -0.039
H[14C][18O]O2- 2.076e-20 1.900e-20 -19.683 -19.721 -0.039
Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001
[14C]O[18O] 9.009e-21 9.024e-21 -20.045 -20.045 0.001
[14C]O3-2 6.175e-21 4.328e-21 -20.209 -20.364 -0.154
CaH[14C]O2[18O]+ 4.386e-22 4.024e-22 -21.358 -21.395 -0.037
CaH[14C]O[18O]O+ 4.386e-22 4.024e-22 -21.358 -21.395 -0.037
CaH[14C][18O]O2+ 4.386e-22 4.024e-22 -21.358 -21.395 -0.037
Ca[14C]O2[18O] 7.212e-23 7.224e-23 -22.142 -22.141 0.001
H[14C]O[18O]2- 4.143e-23 3.791e-23 -22.383 -22.421 -0.039
H[14C][18O]2O- 4.143e-23 3.791e-23 -22.383 -22.421 -0.039
H[14C][18O]O[18O]- 4.143e-23 3.791e-23 -22.383 -22.421 -0.039
[14C]O2[18O]-2 3.696e-23 2.591e-23 -22.432 -22.587 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.612 -66.612 0.001
[18O]2 0.000e+00 0.000e+00 -69.613 -69.613 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -21.44* -24.30 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.56* -23.06 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -34.15* -37.01 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.19 -17.66 -1.47 [14C]O2
[14C]O[18O](g) -18.58* -20.36 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.32* -69.61 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.87* -9.17 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.66* -6.47 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.56* -11.87 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -19.49* -22.35 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.93* -14.08 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.32* -64.21 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.02* -66.91 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 83.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 82.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 83.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.01e-18 1.01e-18 2.01e-15
Ca[14C]O2[18O](s) 6.19e-21 6.19e-21 1.24e-17
Ca[14C]O[18O]2(s) 1.27e-23 1.27e-23 2.54e-20
Ca[14C][18O]3(s) 8.70e-27 7.70e-27 1.74e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9857 permil
R(13C) 1.11643e-02 -1.4254 permil
R(14C) 2.03257e-15 0.17285 pmc
R(18O) H2O(l) 1.99520e-03 -4.9872 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(13C) CO2(aq) 1.10844e-02 -8.5712 permil
R(14C) CO2(aq) 2.00356e-15 0.17039 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9872 permil
R(13C) HCO3- 1.11808e-02 0.054126 permil
R(14C) HCO3- 2.03858e-15 0.17336 pmc
R(18O) CO3-2 1.99520e-03 -4.9872 permil
R(13C) CO3-2 1.11648e-02 -1.381 permil
R(14C) CO3-2 2.03273e-15 0.17287 pmc
R(13C) CH4(aq) 1.10844e-02 -8.5712 permil
R(14C) CH4(aq) 2.00356e-15 0.17039 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12030e-02 2.0349 permil
R(14C) Calcite 2.04666e-15 0.17405 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5318e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.187e-17 1.183e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.647 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 37
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.624e-22
CH4 4.624e-22 4.632e-22 -21.335 -21.334 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.944e-14
H2 1.472e-14 1.475e-14 -13.832 -13.831 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.720 -64.719 0.001
O[18O] 0.000e+00 0.000e+00 -67.119 -67.118 0.001
[13C](-4) 5.125e-24
[13C]H4 5.125e-24 5.134e-24 -23.290 -23.290 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.264e-37
[14C]H4 9.264e-37 9.280e-37 -36.033 -36.032 0.001
[14C](4) 1.187e-17
H[14C]O3- 9.587e-18 8.772e-18 -17.018 -17.057 -0.039
[14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001
CaH[14C]O3+ 2.025e-19 1.858e-19 -18.694 -18.731 -0.037
H[14C]O2[18O]- 1.913e-20 1.750e-20 -19.718 -19.757 -0.039
H[14C]O[18O]O- 1.913e-20 1.750e-20 -19.718 -19.757 -0.039
H[14C][18O]O2- 1.913e-20 1.750e-20 -19.718 -19.757 -0.039
Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001
[14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001
[14C]O3-2 5.689e-21 3.988e-21 -20.245 -20.399 -0.154
CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037
CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037
CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037
Ca[14C]O2[18O] 6.644e-23 6.655e-23 -22.178 -22.177 0.001
H[14C]O[18O]2- 3.816e-23 3.492e-23 -22.418 -22.457 -0.039
H[14C][18O]2O- 3.816e-23 3.492e-23 -22.418 -22.457 -0.039
H[14C][18O]O[18O]- 3.816e-23 3.492e-23 -22.418 -22.457 -0.039
[14C]O2[18O]-2 3.405e-23 2.387e-23 -22.468 -22.622 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.119 -67.118 0.001
[18O]2 0.000e+00 0.000e+00 -70.120 -70.119 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.43* -23.29 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.60* -23.10 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -33.17* -36.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.23 -17.70 -1.47 [14C]O2
[14C]O[18O](g) -18.61* -20.40 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.83* -70.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.91* -9.20 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.70* -6.50 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.59* -11.90 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.47* -21.33 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.68* -13.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.83* -64.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.53* -67.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 84.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 83.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 84.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 9.27e-19 9.27e-19 1.85e-15
Ca[14C]O2[18O](s) 5.71e-21 5.71e-21 1.14e-17
Ca[14C]O[18O]2(s) 1.17e-23 1.17e-23 2.34e-20
Ca[14C][18O]3(s) 8.01e-27 7.01e-27 1.60e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9855 permil
R(13C) 1.11643e-02 -1.4225 permil
R(14C) 1.87245e-15 0.15924 pmc
R(18O) H2O(l) 1.99520e-03 -4.9871 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(13C) CO2(aq) 1.10844e-02 -8.5683 permil
R(14C) CO2(aq) 1.84573e-15 0.15696 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9871 permil
R(13C) HCO3- 1.11808e-02 0.057027 permil
R(14C) HCO3- 1.87798e-15 0.15971 pmc
R(18O) CO3-2 1.99520e-03 -4.9871 permil
R(13C) CO3-2 1.11648e-02 -1.3781 permil
R(14C) CO3-2 1.87260e-15 0.15925 pmc
R(13C) CH4(aq) 1.10844e-02 -8.5683 permil
R(14C) CH4(aq) 1.84573e-15 0.15696 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.12030e-02 2.0378 permil
R(14C) Calcite 1.88543e-15 0.16034 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7093e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.7097e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.093e-17 1.090e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.653 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.132e-22
CH4 5.132e-22 5.140e-22 -21.290 -21.289 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.022e-14
H2 1.511e-14 1.513e-14 -13.821 -13.820 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.742 -64.742 0.001
O[18O] 0.000e+00 0.000e+00 -67.141 -67.141 0.001
[13C](-4) 5.688e-24
[13C]H4 5.688e-24 5.697e-24 -23.245 -23.244 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 9.471e-37
[14C]H4 9.471e-37 9.487e-37 -36.024 -36.023 0.001
[14C](4) 1.093e-17
H[14C]O3- 8.832e-18 8.081e-18 -17.054 -17.093 -0.039
[14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001
CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037
H[14C]O2[18O]- 1.762e-20 1.612e-20 -19.754 -19.793 -0.039
H[14C]O[18O]O- 1.762e-20 1.612e-20 -19.754 -19.793 -0.039
H[14C][18O]O2- 1.762e-20 1.612e-20 -19.754 -19.793 -0.039
Ca[14C]O3 1.023e-20 1.024e-20 -19.990 -19.990 0.001
[14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001
[14C]O3-2 5.241e-21 3.673e-21 -20.281 -20.435 -0.154
CaH[14C]O2[18O]+ 3.722e-22 3.415e-22 -21.429 -21.467 -0.037
CaH[14C]O[18O]O+ 3.722e-22 3.415e-22 -21.429 -21.467 -0.037
CaH[14C][18O]O2+ 3.722e-22 3.415e-22 -21.429 -21.467 -0.037
Ca[14C]O2[18O] 6.120e-23 6.130e-23 -22.213 -22.213 0.001
H[14C]O[18O]2- 3.516e-23 3.217e-23 -22.454 -22.493 -0.039
H[14C][18O]2O- 3.516e-23 3.217e-23 -22.454 -22.493 -0.039
H[14C][18O]O[18O]- 3.516e-23 3.217e-23 -22.454 -22.493 -0.039
[14C]O2[18O]-2 3.137e-23 2.199e-23 -22.503 -22.658 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.141 -67.141 0.001
[18O]2 0.000e+00 0.000e+00 -70.142 -70.142 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.38* -23.24 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.63* -23.13 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -33.16* -36.02 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.27 -17.73 -1.47 [14C]O2
[14C]O[18O](g) -18.65* -20.43 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.85* -70.14 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.94* -9.24 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.73* -6.54 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.63* -11.94 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.43* -21.29 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.67* -13.82 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.85* -64.74 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.55* -67.44 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 85.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 84.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 85.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 8.54e-19 8.54e-19 1.71e-15
Ca[14C]O2[18O](s) 5.26e-21 5.26e-21 1.05e-17
Ca[14C]O[18O]2(s) 1.08e-23 1.08e-23 2.16e-20
Ca[14C][18O]3(s) 7.38e-27 6.38e-27 1.48e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9854 permil
R(13C) 1.11643e-02 -1.4198 permil
R(14C) 1.72495e-15 0.14669 pmc
R(18O) H2O(l) 1.99520e-03 -4.9869 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9869 permil
R(13C) CO2(aq) 1.10844e-02 -8.5657 permil
R(14C) CO2(aq) 1.70033e-15 0.1446 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9869 permil
R(13C) HCO3- 1.11809e-02 0.0597 permil
R(14C) HCO3- 1.73004e-15 0.14713 pmc
R(18O) CO3-2 1.99520e-03 -4.9869 permil
R(13C) CO3-2 1.11648e-02 -1.3755 permil
R(14C) CO3-2 1.72508e-15 0.1467 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12030e-02 2.0405 permil
R(14C) Calcite 1.73690e-15 0.14771 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7302e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 1.007e-17 1.004e-17
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.947 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 31
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.089 -122.088 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.907e-39
H2 9.537e-40 9.553e-40 -39.021 -39.020 0.001
O(0) 9.121e-15
O2 4.542e-15 4.550e-15 -14.343 -14.342 0.001
O[18O] 1.813e-17 1.816e-17 -16.742 -16.741 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.044 -124.044 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.859 -136.858 0.001
[14C](4) 1.007e-17
H[14C]O3- 8.136e-18 7.444e-18 -17.090 -17.128 -0.039
[14C]O2 1.694e-18 1.696e-18 -17.771 -17.770 0.001
CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037
H[14C]O2[18O]- 1.623e-20 1.485e-20 -19.790 -19.828 -0.039
H[14C]O[18O]O- 1.623e-20 1.485e-20 -19.790 -19.828 -0.039
H[14C][18O]O2- 1.623e-20 1.485e-20 -19.790 -19.828 -0.039
Ca[14C]O3 9.420e-21 9.435e-21 -20.026 -20.025 0.001
[14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001
[14C]O3-2 4.828e-21 3.384e-21 -20.316 -20.471 -0.154
CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037
CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037
CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037
Ca[14C]O2[18O] 5.638e-23 5.648e-23 -22.249 -22.248 0.001
H[14C]O[18O]2- 3.239e-23 2.963e-23 -22.490 -22.528 -0.039
H[14C][18O]2O- 3.239e-23 2.963e-23 -22.490 -22.528 -0.039
H[14C][18O]O[18O]- 3.239e-23 2.963e-23 -22.490 -22.528 -0.039
[14C]O2[18O]-2 2.890e-23 2.026e-23 -22.539 -22.693 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.816e-17
O[18O] 1.813e-17 1.816e-17 -16.742 -16.741 0.001
[18O]2 1.808e-20 1.811e-20 -19.743 -19.742 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.18* -124.04 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.67* -23.17 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.00* -136.86 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.30 -17.77 -1.47 [14C]O2
[14C]O[18O](g) -18.68* -20.47 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.45* -19.74 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.98* -9.28 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.77* -6.58 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.67* -11.98 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.23* -122.09 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.87* -39.02 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.45* -14.34 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.15* -17.04 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 86.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 85.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 86.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 7.86e-19 7.86e-19 1.57e-15
Ca[14C]O2[18O](s) 4.84e-21 4.84e-21 9.68e-18
Ca[14C]O[18O]2(s) 9.94e-24 9.94e-24 1.99e-20
Ca[14C][18O]3(s) 6.80e-27 5.80e-27 1.36e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9853 permil
R(13C) 1.11644e-02 -1.4173 permil
R(14C) 1.58906e-15 0.13514 pmc
R(18O) H2O(l) 1.99520e-03 -4.9868 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9868 permil
R(13C) CO2(aq) 1.10845e-02 -8.5632 permil
R(14C) CO2(aq) 1.56638e-15 0.13321 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9868 permil
R(13C) HCO3- 1.11809e-02 0.062163 permil
R(14C) HCO3- 1.59376e-15 0.13554 pmc
R(18O) CO3-2 1.99520e-03 -4.9868 permil
R(13C) CO3-2 1.11648e-02 -1.373 permil
R(14C) CO3-2 1.58919e-15 0.13515 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12030e-02 2.0429 permil
R(14C) Calcite 1.60008e-15 0.13607 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 9.279e-18 9.252e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.992 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 29
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.444 -122.443 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.555e-39
H2 7.777e-40 7.790e-40 -39.109 -39.108 0.001
O(0) 1.372e-14
O2 6.831e-15 6.842e-15 -14.166 -14.165 0.001
O[18O] 2.726e-17 2.730e-17 -16.565 -16.564 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.399 -124.398 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.249 -137.248 0.001
[14C](4) 9.279e-18
H[14C]O3- 7.495e-18 6.858e-18 -17.125 -17.164 -0.039
[14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001
CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037
H[14C]O2[18O]- 1.495e-20 1.368e-20 -19.825 -19.864 -0.039
H[14C]O[18O]O- 1.495e-20 1.368e-20 -19.825 -19.864 -0.039
H[14C][18O]O2- 1.495e-20 1.368e-20 -19.825 -19.864 -0.039
Ca[14C]O3 8.678e-21 8.692e-21 -20.062 -20.061 0.001
[14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001
[14C]O3-2 4.448e-21 3.117e-21 -20.352 -20.506 -0.154
CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037
CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037
CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037
Ca[14C]O2[18O] 5.194e-23 5.203e-23 -22.284 -22.284 0.001
H[14C]O[18O]2- 2.984e-23 2.730e-23 -22.525 -22.564 -0.039
H[14C][18O]2O- 2.984e-23 2.730e-23 -22.525 -22.564 -0.039
H[14C][18O]O[18O]- 2.984e-23 2.730e-23 -22.525 -22.564 -0.039
[14C]O2[18O]-2 2.662e-23 1.866e-23 -22.575 -22.729 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.731e-17
O[18O] 2.726e-17 2.730e-17 -16.565 -16.564 0.001
[18O]2 2.719e-20 2.724e-20 -19.566 -19.565 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.54* -124.40 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.70* -23.21 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.39* -137.25 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.34 -17.81 -1.47 [14C]O2
[14C]O[18O](g) -18.72* -20.51 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.27* -19.56 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.01* -9.31 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.80* -6.61 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.70* -12.01 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.58* -122.44 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.96* -39.11 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.27* -14.16 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.97* -16.86 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 87.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 86.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 87.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 7.24e-19 7.24e-19 1.45e-15
Ca[14C]O2[18O](s) 4.46e-21 4.46e-21 8.92e-18
Ca[14C]O[18O]2(s) 9.16e-24 9.16e-24 1.83e-20
Ca[14C][18O]3(s) 6.26e-27 5.26e-27 1.25e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9851 permil
R(13C) 1.11644e-02 -1.4151 permil
R(14C) 1.46388e-15 0.12449 pmc
R(18O) H2O(l) 1.99520e-03 -4.9866 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9866 permil
R(13C) CO2(aq) 1.10845e-02 -8.561 permil
R(14C) CO2(aq) 1.44299e-15 0.12271 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9866 permil
R(13C) HCO3- 1.11809e-02 0.064433 permil
R(14C) HCO3- 1.46821e-15 0.12486 pmc
R(18O) CO3-2 1.99520e-03 -4.9866 permil
R(13C) CO3-2 1.11649e-02 -1.3707 permil
R(14C) CO3-2 1.46400e-15 0.1245 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12031e-02 2.0452 permil
R(14C) Calcite 1.47403e-15 0.12535 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2314e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7973e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 8.548e-18 8.523e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.852 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.323 -121.322 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.965e-39
H2 1.483e-39 1.485e-39 -38.829 -38.828 0.001
O(0) 3.774e-15
O2 1.879e-15 1.882e-15 -14.726 -14.725 0.001
O[18O] 7.499e-18 7.512e-18 -17.125 -17.124 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -123.278 -123.277 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.163 -136.163 0.001
[14C](4) 8.548e-18
H[14C]O3- 6.905e-18 6.318e-18 -17.161 -17.199 -0.039
[14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001
CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037
H[14C]O2[18O]- 1.378e-20 1.260e-20 -19.861 -19.899 -0.039
H[14C]O[18O]O- 1.378e-20 1.260e-20 -19.861 -19.899 -0.039
H[14C][18O]O2- 1.378e-20 1.260e-20 -19.861 -19.899 -0.039
Ca[14C]O3 7.994e-21 8.007e-21 -20.097 -20.097 0.001
[14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001
[14C]O3-2 4.097e-21 2.872e-21 -20.388 -20.542 -0.154
CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037
CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037
CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037
Ca[14C]O2[18O] 4.785e-23 4.793e-23 -22.320 -22.319 0.001
H[14C]O[18O]2- 2.749e-23 2.515e-23 -22.561 -22.599 -0.039
H[14C][18O]2O- 2.749e-23 2.515e-23 -22.561 -22.599 -0.039
H[14C][18O]O[18O]- 2.749e-23 2.515e-23 -22.561 -22.599 -0.039
[14C]O2[18O]-2 2.452e-23 1.719e-23 -22.610 -22.765 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.514e-18
O[18O] 7.499e-18 7.512e-18 -17.125 -17.124 0.001
[18O]2 7.481e-21 7.494e-21 -20.126 -20.125 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -120.42* -123.28 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.74* -23.24 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.30* -136.16 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.37 -17.84 -1.47 [14C]O2
[14C]O[18O](g) -18.75* -20.54 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.84* -20.13 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.05* -9.35 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.84* -6.65 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.74* -12.05 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -118.46* -121.32 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.68* -38.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.83* -14.73 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.53* -17.43 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 88.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 87.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 88.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 6.67e-19 6.67e-19 1.33e-15
Ca[14C]O2[18O](s) 4.11e-21 4.11e-21 8.22e-18
Ca[14C]O[18O]2(s) 8.43e-24 8.43e-24 1.69e-20
Ca[14C][18O]3(s) 5.77e-27 4.77e-27 1.15e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.985 permil
R(13C) 1.11644e-02 -1.413 permil
R(14C) 1.34856e-15 0.11468 pmc
R(18O) H2O(l) 1.99520e-03 -4.9865 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9865 permil
R(13C) CO2(aq) 1.10845e-02 -8.5589 permil
R(14C) CO2(aq) 1.32932e-15 0.11305 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9865 permil
R(13C) HCO3- 1.11809e-02 0.066525 permil
R(14C) HCO3- 1.35255e-15 0.11502 pmc
R(18O) CO3-2 1.99520e-03 -4.9865 permil
R(13C) CO3-2 1.11649e-02 -1.3687 permil
R(14C) CO3-2 1.34867e-15 0.11469 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12031e-02 2.0473 permil
R(14C) Calcite 1.35791e-15 0.11548 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6824e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 7.875e-18 7.852e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.988 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.414 -122.413 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.582e-39
H2 7.911e-40 7.924e-40 -39.102 -39.101 0.001
O(0) 1.326e-14
O2 6.601e-15 6.612e-15 -14.180 -14.180 0.001
O[18O] 2.634e-17 2.638e-17 -16.579 -16.579 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.369 -124.368 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.290 -137.290 0.001
[14C](4) 7.875e-18
H[14C]O3- 6.361e-18 5.820e-18 -17.196 -17.235 -0.039
[14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001
CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037
H[14C]O2[18O]- 1.269e-20 1.161e-20 -19.897 -19.935 -0.039
H[14C]O[18O]O- 1.269e-20 1.161e-20 -19.897 -19.935 -0.039
H[14C][18O]O2- 1.269e-20 1.161e-20 -19.897 -19.935 -0.039
Ca[14C]O3 7.364e-21 7.376e-21 -20.133 -20.132 0.001
[14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001
[14C]O3-2 3.775e-21 2.646e-21 -20.423 -20.577 -0.154
CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037
CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037
CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037
Ca[14C]O2[18O] 4.408e-23 4.415e-23 -22.356 -22.355 0.001
H[14C]O[18O]2- 2.532e-23 2.317e-23 -22.597 -22.635 -0.039
H[14C][18O]2O- 2.532e-23 2.317e-23 -22.597 -22.635 -0.039
H[14C][18O]O[18O]- 2.532e-23 2.317e-23 -22.597 -22.635 -0.039
[14C]O2[18O]-2 2.259e-23 1.584e-23 -22.646 -22.800 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.639e-17
O[18O] 2.634e-17 2.638e-17 -16.579 -16.579 0.001
[18O]2 2.628e-20 2.632e-20 -19.580 -19.580 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.51* -124.37 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.77* -23.28 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.43* -137.29 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.41 -17.88 -1.47 [14C]O2
[14C]O[18O](g) -18.79* -20.58 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.29* -19.58 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.09* -9.38 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.87* -6.68 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.77* -12.08 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.55* -122.41 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.95* -39.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.29* -14.18 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.99* -16.88 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 89.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 88.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 89.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 6.15e-19 6.15e-19 1.23e-15
Ca[14C]O2[18O](s) 3.79e-21 3.79e-21 7.57e-18
Ca[14C]O[18O]2(s) 7.77e-24 7.77e-24 1.55e-20
Ca[14C][18O]3(s) 5.32e-27 4.32e-27 1.06e-23
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9849 permil
R(13C) 1.11644e-02 -1.4111 permil
R(14C) 1.24233e-15 0.10565 pmc
R(18O) H2O(l) 1.99520e-03 -4.9864 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9864 permil
R(13C) CO2(aq) 1.10845e-02 -8.557 permil
R(14C) CO2(aq) 1.22460e-15 0.10414 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9864 permil
R(13C) HCO3- 1.11810e-02 0.068452 permil
R(14C) HCO3- 1.24600e-15 0.10596 pmc
R(18O) CO3-2 1.99520e-03 -4.9864 permil
R(13C) CO3-2 1.11649e-02 -1.3667 permil
R(14C) CO3-2 1.24242e-15 0.10566 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12031e-02 2.0492 permil
R(14C) Calcite 1.25094e-15 0.10638 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 7.255e-18 7.233e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.088 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.215 -123.215 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.975e-40
H2 4.988e-40 4.996e-40 -39.302 -39.301 0.001
O(0) 3.335e-14
O2 1.661e-14 1.664e-14 -13.780 -13.779 0.001
O[18O] 6.627e-17 6.638e-17 -16.179 -16.178 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.171 -125.170 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.127 -138.127 0.001
[14C](4) 7.255e-18
H[14C]O3- 5.860e-18 5.361e-18 -17.232 -17.271 -0.039
[14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001
CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037
H[14C]O2[18O]- 1.169e-20 1.070e-20 -19.932 -19.971 -0.039
H[14C]O[18O]O- 1.169e-20 1.070e-20 -19.932 -19.971 -0.039
H[14C][18O]O2- 1.169e-20 1.070e-20 -19.932 -19.971 -0.039
Ca[14C]O3 6.784e-21 6.795e-21 -20.169 -20.168 0.001
[14C]O[18O] 5.072e-21 5.081e-21 -20.295 -20.294 0.001
[14C]O3-2 3.477e-21 2.437e-21 -20.459 -20.613 -0.154
CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037
CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037
CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037
Ca[14C]O2[18O] 4.061e-23 4.067e-23 -22.391 -22.391 0.001
H[14C]O[18O]2- 2.333e-23 2.134e-23 -22.632 -22.671 -0.039
H[14C][18O]2O- 2.333e-23 2.134e-23 -22.632 -22.671 -0.039
H[14C][18O]O[18O]- 2.333e-23 2.134e-23 -22.632 -22.671 -0.039
[14C]O2[18O]-2 2.081e-23 1.459e-23 -22.682 -22.836 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.641e-17
O[18O] 6.627e-17 6.638e-17 -16.179 -16.178 0.001
[18O]2 6.612e-20 6.622e-20 -19.180 -19.179 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.31* -125.17 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.81* -23.31 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.27* -138.13 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.44 -17.91 -1.47 [14C]O2
[14C]O[18O](g) -18.83* -20.61 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.89* -19.18 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.12* -9.42 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.91* -6.72 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.81* -12.12 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.35* -123.21 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.15* -39.30 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.89* -13.78 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.59* -16.48 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 90.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 89.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 90.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 5.66e-19 5.66e-19 1.13e-15
Ca[14C]O2[18O](s) 3.49e-21 3.49e-21 6.97e-18
Ca[14C]O[18O]2(s) 7.16e-24 7.16e-24 1.43e-20
Ca[14C][18O]3(s) 4.90e-27 3.90e-27 9.80e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9847 permil
R(13C) 1.11644e-02 -1.4093 permil
R(14C) 1.14446e-15 0.097327 pmc
R(18O) H2O(l) 1.99520e-03 -4.9862 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9862 permil
R(13C) CO2(aq) 1.10846e-02 -8.5552 permil
R(14C) CO2(aq) 1.12813e-15 0.095938 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9862 permil
R(13C) HCO3- 1.11810e-02 0.070228 permil
R(14C) HCO3- 1.14784e-15 0.097615 pmc
R(18O) CO3-2 1.99520e-03 -4.9862 permil
R(13C) CO3-2 1.11649e-02 -1.365 permil
R(14C) CO3-2 1.14455e-15 0.097335 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12031e-02 2.051 permil
R(14C) Calcite 1.15239e-15 0.098002 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5744e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 6.683e-18 6.664e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.130 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.874e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 19
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.547 -123.547 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.240e-40
H2 4.120e-40 4.127e-40 -39.385 -39.384 0.001
O(0) 4.888e-14
O2 2.434e-14 2.438e-14 -13.614 -13.613 0.001
O[18O] 9.713e-17 9.729e-17 -16.013 -16.012 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.503 -125.502 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.495 -138.494 0.001
[14C](4) 6.683e-18
H[14C]O3- 5.398e-18 4.939e-18 -17.268 -17.306 -0.039
[14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001
CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037
H[14C]O2[18O]- 1.077e-20 9.855e-21 -19.968 -20.006 -0.039
H[14C]O[18O]O- 1.077e-20 9.855e-21 -19.968 -20.006 -0.039
H[14C][18O]O2- 1.077e-20 9.855e-21 -19.968 -20.006 -0.039
Ca[14C]O3 6.250e-21 6.260e-21 -20.204 -20.203 0.001
[14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001
[14C]O3-2 3.203e-21 2.245e-21 -20.494 -20.649 -0.154
CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037
CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037
CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037
Ca[14C]O2[18O] 3.741e-23 3.747e-23 -22.427 -22.426 0.001
H[14C]O[18O]2- 2.149e-23 1.966e-23 -22.668 -22.706 -0.039
H[14C][18O]2O- 2.149e-23 1.966e-23 -22.668 -22.706 -0.039
H[14C][18O]O[18O]- 2.149e-23 1.966e-23 -22.668 -22.706 -0.039
[14C]O2[18O]-2 1.917e-23 1.344e-23 -22.717 -22.872 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 9.733e-17
O[18O] 9.713e-17 9.729e-17 -16.013 -16.012 0.001
[18O]2 9.690e-20 9.706e-20 -19.014 -19.013 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.64* -125.50 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.85* -23.35 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.63* -138.49 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.48 -17.95 -1.47 [14C]O2
[14C]O[18O](g) -18.86* -20.65 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.72* -19.01 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.16* -9.45 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.95* -6.75 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.84* -12.15 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.69* -123.55 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.23* -39.38 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.72* -13.61 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.42* -16.31 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 91.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 90.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 91.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 5.22e-19 5.22e-19 1.04e-15
Ca[14C]O2[18O](s) 3.21e-21 3.21e-21 6.43e-18
Ca[14C]O[18O]2(s) 6.59e-24 6.59e-24 1.32e-20
Ca[14C][18O]3(s) 4.51e-27 3.51e-27 9.02e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9846 permil
R(13C) 1.11645e-02 -1.4077 permil
R(14C) 1.05430e-15 0.08966 pmc
R(18O) H2O(l) 1.99520e-03 -4.9861 permil
R(18O) OH- 1.92124e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9861 permil
R(13C) CO2(aq) 1.10846e-02 -8.5536 permil
R(14C) CO2(aq) 1.03926e-15 0.088381 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9861 permil
R(13C) HCO3- 1.11810e-02 0.071865 permil
R(14C) HCO3- 1.05742e-15 0.089925 pmc
R(18O) CO3-2 1.99520e-03 -4.9861 permil
R(13C) CO3-2 1.11650e-02 -1.3633 permil
R(14C) CO3-2 1.05439e-15 0.089667 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.12031e-02 2.0527 permil
R(14C) Calcite 1.06161e-15 0.090282 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7594e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 6.157e-18 6.139e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.117 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.450 -123.449 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.714e-40
H2 4.357e-40 4.364e-40 -39.361 -39.360 0.001
O(0) 4.370e-14
O2 2.176e-14 2.180e-14 -13.662 -13.662 0.001
O[18O] 8.684e-17 8.699e-17 -16.061 -16.061 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.405 -125.405 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.433 -138.433 0.001
[14C](4) 6.157e-18
H[14C]O3- 4.973e-18 4.550e-18 -17.303 -17.342 -0.039
[14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001
CaH[14C]O3+ 1.050e-19 9.637e-20 -18.979 -19.016 -0.037
H[14C]O2[18O]- 9.922e-21 9.078e-21 -20.003 -20.042 -0.039
H[14C]O[18O]O- 9.922e-21 9.078e-21 -20.003 -20.042 -0.039
H[14C][18O]O2- 9.922e-21 9.078e-21 -20.003 -20.042 -0.039
Ca[14C]O3 5.757e-21 5.767e-21 -20.240 -20.239 0.001
[14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001
[14C]O3-2 2.951e-21 2.068e-21 -20.530 -20.684 -0.154
CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037
CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037
CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037
Ca[14C]O2[18O] 3.446e-23 3.452e-23 -22.463 -22.462 0.001
H[14C]O[18O]2- 1.980e-23 1.811e-23 -22.703 -22.742 -0.039
H[14C][18O]2O- 1.980e-23 1.811e-23 -22.703 -22.742 -0.039
H[14C][18O]O[18O]- 1.980e-23 1.811e-23 -22.703 -22.742 -0.039
[14C]O2[18O]-2 1.766e-23 1.238e-23 -22.753 -22.907 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.702e-17
O[18O] 8.684e-17 8.699e-17 -16.061 -16.061 0.001
[18O]2 8.664e-20 8.678e-20 -19.062 -19.062 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.54* -125.40 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.88* -23.38 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.57* -138.43 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.52 -17.98 -1.47 [14C]O2
[14C]O[18O](g) -18.90* -20.68 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.77* -19.06 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.19* -9.49 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.98* -6.79 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.88* -12.19 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.59* -123.45 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.21* -39.36 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.77* -13.66 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.47* -16.36 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 92.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 91.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 92.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.81e-19 4.81e-19 9.61e-16
Ca[14C]O2[18O](s) 2.96e-21 2.96e-21 5.92e-18
Ca[14C]O[18O]2(s) 6.07e-24 6.07e-24 1.21e-20
Ca[14C][18O]3(s) 4.16e-27 3.16e-27 8.31e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9844 permil
R(13C) 1.11645e-02 -1.4061 permil
R(14C) 9.71250e-16 0.082597 pmc
R(18O) H2O(l) 1.99520e-03 -4.986 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.986 permil
R(13C) CO2(aq) 1.10846e-02 -8.5521 permil
R(14C) CO2(aq) 9.57389e-16 0.081418 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.986 permil
R(13C) HCO3- 1.11810e-02 0.073373 permil
R(14C) HCO3- 9.74120e-16 0.082841 pmc
R(18O) CO3-2 1.99520e-03 -4.986 permil
R(13C) CO3-2 1.11650e-02 -1.3618 permil
R(14C) CO3-2 9.71326e-16 0.082604 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.0542 permil
R(14C) Calcite 9.77982e-16 0.08317 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6378e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 5.672e-18 5.655e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.151 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.721 -123.721 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.454e-40
H2 3.727e-40 3.733e-40 -39.429 -39.428 0.001
O(0) 5.972e-14
O2 2.974e-14 2.979e-14 -13.527 -13.526 0.001
O[18O] 1.187e-16 1.189e-16 -15.926 -15.925 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.677 -125.676 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.740 -138.740 0.001
[14C](4) 5.672e-18
H[14C]O3- 4.581e-18 4.192e-18 -17.339 -17.378 -0.039
[14C]O2 9.537e-19 9.552e-19 -18.021 -18.020 0.001
CaH[14C]O3+ 9.677e-20 8.878e-20 -19.014 -19.052 -0.037
H[14C]O2[18O]- 9.140e-21 8.363e-21 -20.039 -20.078 -0.039
H[14C]O[18O]O- 9.140e-21 8.363e-21 -20.039 -20.078 -0.039
H[14C][18O]O2- 9.140e-21 8.363e-21 -20.039 -20.078 -0.039
Ca[14C]O3 5.304e-21 5.313e-21 -20.275 -20.275 0.001
[14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001
[14C]O3-2 2.718e-21 1.905e-21 -20.566 -20.720 -0.154
CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037
CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037
CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037
Ca[14C]O2[18O] 3.175e-23 3.180e-23 -22.498 -22.498 0.001
H[14C]O[18O]2- 1.824e-23 1.669e-23 -22.739 -22.778 -0.039
H[14C][18O]2O- 1.824e-23 1.669e-23 -22.739 -22.778 -0.039
H[14C][18O]O[18O]- 1.824e-23 1.669e-23 -22.739 -22.778 -0.039
[14C]O2[18O]-2 1.627e-23 1.141e-23 -22.789 -22.943 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.189e-16
O[18O] 1.187e-16 1.189e-16 -15.926 -15.925 0.001
[18O]2 1.184e-19 1.186e-19 -18.927 -18.926 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.82* -125.68 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.92* -23.42 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.88* -138.74 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.55 -18.02 -1.47 [14C]O2
[14C]O[18O](g) -18.93* -20.72 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.64* -18.93 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.23* -9.53 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.02* -6.83 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.92* -12.23 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.86* -123.72 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.28* -39.43 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.63* -13.53 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.33* -16.23 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 93.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 92.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 93.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.43e-19 4.43e-19 8.85e-16
Ca[14C]O2[18O](s) 2.73e-21 2.73e-21 5.45e-18
Ca[14C]O[18O]2(s) 5.60e-24 5.60e-24 1.12e-20
Ca[14C][18O]3(s) 3.83e-27 2.83e-27 7.66e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9843 permil
R(13C) 1.11645e-02 -1.4048 permil
R(14C) 8.94738e-16 0.07609 pmc
R(18O) H2O(l) 1.99520e-03 -4.9858 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9858 permil
R(13C) CO2(aq) 1.10846e-02 -8.5507 permil
R(14C) CO2(aq) 8.81969e-16 0.075005 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9858 permil
R(13C) HCO3- 1.11810e-02 0.074762 permil
R(14C) HCO3- 8.97382e-16 0.076315 pmc
R(18O) CO3-2 1.99520e-03 -4.9858 permil
R(13C) CO3-2 1.11650e-02 -1.3604 permil
R(14C) CO3-2 8.94808e-16 0.076096 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.0556 permil
R(14C) Calcite 9.00941e-16 0.076618 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2879e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8828e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 5.225e-18 5.210e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.104 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.344 -123.343 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.263e-40
H2 4.632e-40 4.639e-40 -39.334 -39.334 0.001
O(0) 3.867e-14
O2 1.926e-14 1.929e-14 -13.715 -13.715 0.001
O[18O] 7.685e-17 7.698e-17 -16.114 -16.114 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.299 -125.298 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.398 -138.398 0.001
[14C](4) 5.225e-18
H[14C]O3- 4.220e-18 3.861e-18 -17.375 -17.413 -0.039
[14C]O2 8.785e-19 8.800e-19 -18.056 -18.056 0.001
CaH[14C]O3+ 8.915e-20 8.179e-20 -19.050 -19.087 -0.037
H[14C]O2[18O]- 8.420e-21 7.704e-21 -20.075 -20.113 -0.039
H[14C]O[18O]O- 8.420e-21 7.704e-21 -20.075 -20.113 -0.039
H[14C][18O]O2- 8.420e-21 7.704e-21 -20.075 -20.113 -0.039
Ca[14C]O3 4.886e-21 4.894e-21 -20.311 -20.310 0.001
[14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001
[14C]O3-2 2.504e-21 1.755e-21 -20.601 -20.756 -0.154
CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037
CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037
CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037
Ca[14C]O2[18O] 2.925e-23 2.929e-23 -22.534 -22.533 0.001
H[14C]O[18O]2- 1.680e-23 1.537e-23 -22.775 -22.813 -0.039
H[14C][18O]2O- 1.680e-23 1.537e-23 -22.775 -22.813 -0.039
H[14C][18O]O[18O]- 1.680e-23 1.537e-23 -22.775 -22.813 -0.039
[14C]O2[18O]-2 1.499e-23 1.051e-23 -22.824 -22.979 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.700e-17
O[18O] 7.685e-17 7.698e-17 -16.114 -16.114 0.001
[18O]2 7.667e-20 7.679e-20 -19.115 -19.115 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.44* -125.30 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.95* -23.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.54* -138.40 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.59 -18.06 -1.47 [14C]O2
[14C]O[18O](g) -18.97* -20.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.82* -19.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.26* -9.56 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.05* -6.86 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.95* -12.26 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.48* -123.34 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.18* -39.33 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.82* -13.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.52* -16.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 94.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 93.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 94.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 4.08e-19 4.08e-19 8.16e-16
Ca[14C]O2[18O](s) 2.51e-21 2.51e-21 5.02e-18
Ca[14C]O[18O]2(s) 5.16e-24 5.15e-24 1.03e-20
Ca[14C][18O]3(s) 3.53e-27 2.53e-27 7.05e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9842 permil
R(13C) 1.11645e-02 -1.4035 permil
R(14C) 8.24254e-16 0.070096 pmc
R(18O) H2O(l) 1.99520e-03 -4.9857 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9857 permil
R(13C) CO2(aq) 1.10846e-02 -8.5495 permil
R(14C) CO2(aq) 8.12491e-16 0.069096 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9857 permil
R(13C) HCO3- 1.11811e-02 0.076043 permil
R(14C) HCO3- 8.26690e-16 0.070303 pmc
R(18O) CO3-2 1.99520e-03 -4.9857 permil
R(13C) CO3-2 1.11650e-02 -1.3592 permil
R(14C) CO3-2 8.24319e-16 0.070102 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.0568 permil
R(14C) Calcite 8.29968e-16 0.070582 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.813e-18 4.799e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.161 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.796 -123.795 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.142e-40
H2 3.571e-40 3.577e-40 -39.447 -39.446 0.001
O(0) 6.505e-14
O2 3.240e-14 3.245e-14 -13.490 -13.489 0.001
O[18O] 1.293e-16 1.295e-16 -15.888 -15.888 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.751 -125.750 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.886 -138.885 0.001
[14C](4) 4.813e-18
H[14C]O3- 3.888e-18 3.557e-18 -17.410 -17.449 -0.039
[14C]O2 8.093e-19 8.107e-19 -18.092 -18.091 0.001
CaH[14C]O3+ 8.212e-20 7.534e-20 -19.086 -19.123 -0.037
H[14C]O2[18O]- 7.757e-21 7.097e-21 -20.110 -20.149 -0.039
H[14C]O[18O]O- 7.757e-21 7.097e-21 -20.110 -20.149 -0.039
H[14C][18O]O2- 7.757e-21 7.097e-21 -20.110 -20.149 -0.039
Ca[14C]O3 4.501e-21 4.509e-21 -20.347 -20.346 0.001
[14C]O[18O] 3.365e-21 3.371e-21 -20.473 -20.472 0.001
[14C]O3-2 2.307e-21 1.617e-21 -20.637 -20.791 -0.154
CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.786 -21.823 -0.037
CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.786 -21.823 -0.037
CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.786 -21.823 -0.037
Ca[14C]O2[18O] 2.694e-23 2.699e-23 -22.570 -22.569 0.001
H[14C]O[18O]2- 1.548e-23 1.416e-23 -22.810 -22.849 -0.039
H[14C][18O]2O- 1.548e-23 1.416e-23 -22.810 -22.849 -0.039
H[14C][18O]O[18O]- 1.548e-23 1.416e-23 -22.810 -22.849 -0.039
[14C]O2[18O]-2 1.381e-23 9.679e-24 -22.860 -23.014 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.295e-16
O[18O] 1.293e-16 1.295e-16 -15.888 -15.888 0.001
[18O]2 1.290e-19 1.292e-19 -18.890 -18.889 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.89* -125.75 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -21.99* -23.49 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -136.03* -138.89 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.62 -18.09 -1.47 [14C]O2
[14C]O[18O](g) -19.00* -20.79 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.60* -18.89 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.30* -9.60 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.09* -6.90 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.99* -12.30 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.93* -123.79 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.30* -39.45 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.60* -13.49 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.30* -16.19 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 95.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 94.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 95.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.76e-19 3.76e-19 7.51e-16
Ca[14C]O2[18O](s) 2.31e-21 2.31e-21 4.63e-18
Ca[14C]O[18O]2(s) 4.75e-24 4.75e-24 9.50e-21
Ca[14C][18O]3(s) 3.25e-27 2.25e-27 6.50e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.984 permil
R(13C) 1.11645e-02 -1.4023 permil
R(14C) 7.59322e-16 0.064574 pmc
R(18O) H2O(l) 1.99520e-03 -4.9855 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9855 permil
R(13C) CO2(aq) 1.10846e-02 -8.5483 permil
R(14C) CO2(aq) 7.48486e-16 0.063653 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9855 permil
R(13C) HCO3- 1.11811e-02 0.077223 permil
R(14C) HCO3- 7.61566e-16 0.064765 pmc
R(18O) CO3-2 1.99520e-03 -4.9855 permil
R(13C) CO3-2 1.11650e-02 -1.358 permil
R(14C) CO3-2 7.59382e-16 0.064579 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.058 permil
R(14C) Calcite 7.64586e-16 0.065022 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7256e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.434e-18 4.421e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.208 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 29
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.173 -124.173 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.747e-40
H2 2.873e-40 2.878e-40 -39.542 -39.541 0.001
O(0) 1.005e-13
O2 5.004e-14 5.012e-14 -13.301 -13.300 0.001
O[18O] 1.997e-16 2.000e-16 -15.700 -15.699 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.129 -126.128 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -139.299 -139.298 0.001
[14C](4) 4.434e-18
H[14C]O3- 3.581e-18 3.277e-18 -17.446 -17.485 -0.039
[14C]O2 7.456e-19 7.468e-19 -18.128 -18.127 0.001
CaH[14C]O3+ 7.566e-20 6.941e-20 -19.121 -19.159 -0.037
H[14C]O2[18O]- 7.146e-21 6.538e-21 -20.146 -20.185 -0.039
H[14C]O[18O]O- 7.146e-21 6.538e-21 -20.146 -20.185 -0.039
H[14C][18O]O2- 7.146e-21 6.538e-21 -20.146 -20.185 -0.039
Ca[14C]O3 4.147e-21 4.153e-21 -20.382 -20.382 0.001
[14C]O[18O] 3.100e-21 3.105e-21 -20.509 -20.508 0.001
[14C]O3-2 2.125e-21 1.490e-21 -20.673 -20.827 -0.154
CaH[14C]O2[18O]+ 1.509e-22 1.385e-22 -21.821 -21.859 -0.037
CaH[14C]O[18O]O+ 1.509e-22 1.385e-22 -21.821 -21.859 -0.037
CaH[14C][18O]O2+ 1.509e-22 1.385e-22 -21.821 -21.859 -0.037
Ca[14C]O2[18O] 2.482e-23 2.486e-23 -22.605 -22.604 0.001
H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.885 -0.039
H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.885 -0.039
H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.885 -0.039
[14C]O2[18O]-2 1.272e-23 8.916e-24 -22.895 -23.050 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.001e-16
O[18O] 1.997e-16 2.000e-16 -15.700 -15.699 0.001
[18O]2 1.992e-19 1.995e-19 -18.701 -18.700 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.27* -126.13 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.02* -23.53 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -136.44* -139.30 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.66 -18.13 -1.47 [14C]O2
[14C]O[18O](g) -19.04* -20.83 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.41* -18.70 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.33* -9.63 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.12* -6.93 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.02* -12.33 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.31* -124.17 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.39* -39.54 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.41* -13.30 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.11* -16.00 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 96.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 95.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 96.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.46e-19 3.46e-19 6.92e-16
Ca[14C]O2[18O](s) 2.13e-21 2.13e-21 4.26e-18
Ca[14C]O[18O]2(s) 4.38e-24 4.37e-24 8.75e-21
Ca[14C][18O]3(s) 2.99e-27 1.99e-27 5.99e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9839 permil
R(13C) 1.11645e-02 -1.4012 permil
R(14C) 6.99506e-16 0.059487 pmc
R(18O) H2O(l) 1.99520e-03 -4.9854 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9854 permil
R(13C) CO2(aq) 1.10846e-02 -8.5472 permil
R(14C) CO2(aq) 6.89523e-16 0.058638 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9854 permil
R(13C) HCO3- 1.11811e-02 0.07831 permil
R(14C) HCO3- 7.01573e-16 0.059663 pmc
R(18O) CO3-2 1.99520e-03 -4.9854 permil
R(13C) CO3-2 1.11650e-02 -1.3569 permil
R(14C) CO3-2 6.99560e-16 0.059492 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.0591 permil
R(14C) Calcite 7.04354e-16 0.0599 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7319e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 4.085e-18 4.073e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.143 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 21
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.651 -123.651 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.761e-40
H2 3.880e-40 3.887e-40 -39.411 -39.410 0.001
O(0) 5.510e-14
O2 2.744e-14 2.748e-14 -13.562 -13.561 0.001
O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.607 -125.606 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.813 -138.812 0.001
[14C](4) 4.085e-18
H[14C]O3- 3.299e-18 3.019e-18 -17.482 -17.520 -0.039
[14C]O2 6.868e-19 6.880e-19 -18.163 -18.162 0.001
CaH[14C]O3+ 6.970e-20 6.394e-20 -19.157 -19.194 -0.037
H[14C]O2[18O]- 6.583e-21 6.023e-21 -20.182 -20.220 -0.039
H[14C]O[18O]O- 6.583e-21 6.023e-21 -20.182 -20.220 -0.039
H[14C][18O]O2- 6.583e-21 6.023e-21 -20.182 -20.220 -0.039
Ca[14C]O3 3.820e-21 3.826e-21 -20.418 -20.417 0.001
[14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.544 0.001
[14C]O3-2 1.958e-21 1.372e-21 -20.708 -20.863 -0.154
CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037
CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037
CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037
Ca[14C]O2[18O] 2.286e-23 2.290e-23 -22.641 -22.640 0.001
H[14C]O[18O]2- 1.313e-23 1.202e-23 -22.882 -22.920 -0.039
H[14C][18O]2O- 1.313e-23 1.202e-23 -22.882 -22.920 -0.039
H[14C][18O]O[18O]- 1.313e-23 1.202e-23 -22.882 -22.920 -0.039
[14C]O2[18O]-2 1.172e-23 8.214e-24 -22.931 -23.085 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.097e-16
O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001
[18O]2 1.092e-19 1.094e-19 -18.962 -18.961 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.75* -125.61 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.06* -23.56 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.95* -138.81 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.69 -18.16 -1.47 [14C]O2
[14C]O[18O](g) -19.08* -20.86 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.67* -18.96 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.37* -9.67 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.16* -6.97 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.06* -12.37 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.79* -123.65 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.26* -39.41 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.67* -13.56 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.37* -16.26 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 97.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 96.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 97.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 3.19e-19 3.19e-19 6.38e-16
Ca[14C]O2[18O](s) 1.96e-21 1.96e-21 3.93e-18
Ca[14C]O[18O]2(s) 4.03e-24 4.03e-24 8.06e-21
Ca[14C][18O]3(s) 2.76e-27 1.76e-27 5.52e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9837 permil
R(13C) 1.11645e-02 -1.4002 permil
R(14C) 6.44401e-16 0.054801 pmc
R(18O) H2O(l) 1.99520e-03 -4.9853 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9853 permil
R(13C) CO2(aq) 1.10847e-02 -8.5462 permil
R(14C) CO2(aq) 6.35205e-16 0.054019 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9853 permil
R(13C) HCO3- 1.11811e-02 0.079312 permil
R(14C) HCO3- 6.46305e-16 0.054963 pmc
R(18O) CO3-2 1.99520e-03 -4.9853 permil
R(13C) CO3-2 1.11650e-02 -1.3559 permil
R(14C) CO3-2 6.44452e-16 0.054806 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.0601 permil
R(14C) Calcite 6.48868e-16 0.055181 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2621e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6668e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.763e-18 3.752e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.108 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.377 -123.377 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.087e-40
H2 4.543e-40 4.551e-40 -39.343 -39.342 0.001
O(0) 4.019e-14
O2 2.001e-14 2.005e-14 -13.699 -13.698 0.001
O[18O] 7.986e-17 8.000e-17 -16.098 -16.097 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.333 -125.332 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.574 -138.574 0.001
[14C](4) 3.763e-18
H[14C]O3- 3.039e-18 2.781e-18 -17.517 -17.556 -0.039
[14C]O2 6.327e-19 6.338e-19 -18.199 -18.198 0.001
CaH[14C]O3+ 6.421e-20 5.890e-20 -19.192 -19.230 -0.037
H[14C]O2[18O]- 6.064e-21 5.549e-21 -20.217 -20.256 -0.039
H[14C]O[18O]O- 6.064e-21 5.549e-21 -20.217 -20.256 -0.039
H[14C][18O]O2- 6.064e-21 5.549e-21 -20.217 -20.256 -0.039
Ca[14C]O3 3.519e-21 3.525e-21 -20.454 -20.453 0.001
[14C]O[18O] 2.631e-21 2.635e-21 -20.580 -20.579 0.001
[14C]O3-2 1.804e-21 1.264e-21 -20.744 -20.898 -0.154
CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037
CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037
CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037
Ca[14C]O2[18O] 2.106e-23 2.110e-23 -22.676 -22.676 0.001
H[14C]O[18O]2- 1.210e-23 1.107e-23 -22.917 -22.956 -0.039
H[14C][18O]2O- 1.210e-23 1.107e-23 -22.917 -22.956 -0.039
H[14C][18O]O[18O]- 1.210e-23 1.107e-23 -22.917 -22.956 -0.039
[14C]O2[18O]-2 1.080e-23 7.567e-24 -22.967 -23.121 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.002e-17
O[18O] 7.986e-17 8.000e-17 -16.098 -16.097 0.001
[18O]2 7.967e-20 7.980e-20 -19.099 -19.098 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.47* -125.33 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.09* -23.60 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.71* -138.57 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.73 -18.20 -1.47 [14C]O2
[14C]O[18O](g) -19.11* -20.90 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.81* -19.10 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.41* -9.70 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.20* -7.00 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.09* -12.40 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.52* -123.38 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.19* -39.34 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.81* -13.70 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.51* -16.40 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 98.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 97.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 98.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.94e-19 2.94e-19 5.88e-16
Ca[14C]O2[18O](s) 1.81e-21 1.81e-21 3.62e-18
Ca[14C]O[18O]2(s) 3.71e-24 3.71e-24 7.43e-21
Ca[14C][18O]3(s) 2.54e-27 1.54e-27 5.08e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9836 permil
R(13C) 1.11646e-02 -1.3993 permil
R(14C) 5.93638e-16 0.050484 pmc
R(18O) H2O(l) 1.99520e-03 -4.9851 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9851 permil
R(13C) CO2(aq) 1.10847e-02 -8.5453 permil
R(14C) CO2(aq) 5.85166e-16 0.049764 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9851 permil
R(13C) HCO3- 1.11811e-02 0.080235 permil
R(14C) HCO3- 5.95392e-16 0.050633 pmc
R(18O) CO3-2 1.99520e-03 -4.9851 permil
R(13C) CO3-2 1.11651e-02 -1.355 permil
R(14C) CO3-2 5.93684e-16 0.050488 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.12032e-02 2.061 permil
R(14C) Calcite 5.97752e-16 0.050834 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2812e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7339e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.467e-18 3.456e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.031 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.755 -122.754 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.300e-39
H2 6.502e-40 6.512e-40 -39.187 -39.186 0.001
O(0) 1.962e-14
O2 9.773e-15 9.789e-15 -14.010 -14.009 0.001
O[18O] 3.900e-17 3.906e-17 -16.409 -16.408 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.710 -124.709 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.987 -137.987 0.001
[14C](4) 3.467e-18
H[14C]O3- 2.800e-18 2.562e-18 -17.553 -17.591 -0.039
[14C]O2 5.829e-19 5.838e-19 -18.234 -18.234 0.001
CaH[14C]O3+ 5.915e-20 5.426e-20 -19.228 -19.265 -0.037
H[14C]O2[18O]- 5.587e-21 5.112e-21 -20.253 -20.291 -0.039
H[14C]O[18O]O- 5.587e-21 5.112e-21 -20.253 -20.291 -0.039
H[14C][18O]O2- 5.587e-21 5.112e-21 -20.253 -20.291 -0.039
Ca[14C]O3 3.242e-21 3.247e-21 -20.489 -20.489 0.001
[14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001
[14C]O3-2 1.662e-21 1.165e-21 -20.779 -20.934 -0.154
CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037
CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037
CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037
Ca[14C]O2[18O] 1.940e-23 1.944e-23 -22.712 -22.711 0.001
H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039
H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039
H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039
[14C]O2[18O]-2 9.945e-24 6.971e-24 -23.002 -23.157 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 3.908e-17
O[18O] 3.900e-17 3.906e-17 -16.409 -16.408 0.001
[18O]2 3.891e-20 3.897e-20 -19.410 -19.409 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.85* -124.71 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.13* -23.63 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.13* -137.99 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.77 -18.23 -1.47 [14C]O2
[14C]O[18O](g) -19.15* -20.93 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.12* -19.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.44* -9.74 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.23* -7.04 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.13* -12.44 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.89* -122.75 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.04* -39.19 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.12* -14.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.82* -16.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
-------------------------------------
Reading input data for simulation 99.
-------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 98.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 99.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.71e-19 2.71e-19 5.41e-16
Ca[14C]O2[18O](s) 1.67e-21 1.67e-21 3.33e-18
Ca[14C]O[18O]2(s) 3.42e-24 3.42e-24 6.84e-21
Ca[14C][18O]3(s) 2.34e-27 1.34e-27 4.68e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9835 permil
R(13C) 1.11646e-02 -1.3984 permil
R(14C) 5.46873e-16 0.046507 pmc
R(18O) H2O(l) 1.99520e-03 -4.985 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(13C) CO2(aq) 1.10847e-02 -8.5445 permil
R(14C) CO2(aq) 5.39068e-16 0.045844 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.985 permil
R(13C) HCO3- 1.11811e-02 0.081086 permil
R(14C) HCO3- 5.48489e-16 0.046645 pmc
R(18O) CO3-2 1.99520e-03 -4.985 permil
R(13C) CO3-2 1.11651e-02 -1.3541 permil
R(14C) CO3-2 5.46916e-16 0.046511 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5445 permil
R(14C) CH4(aq) 5.39068e-16 0.045844 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0619 permil
R(14C) Calcite 5.50664e-16 0.04683 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7176e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.519e-05 6.500e-05
[14C] 3.193e-18 3.184e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.645 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.421e-22
CH4 4.421e-22 4.429e-22 -21.354 -21.354 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.911e-14
H2 1.456e-14 1.458e-14 -13.837 -13.836 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.710 -64.709 0.001
O[18O] 0.000e+00 0.000e+00 -67.109 -67.108 0.001
[13C](-4) 4.901e-24
[13C]H4 4.901e-24 4.909e-24 -23.310 -23.309 0.001
[13C](4) 6.519e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 2.383e-37
[14C]H4 2.383e-37 2.387e-37 -36.623 -36.622 0.001
[14C](4) 3.193e-18
H[14C]O3- 2.579e-18 2.360e-18 -17.588 -17.627 -0.039
[14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001
CaH[14C]O3+ 5.449e-20 4.999e-20 -19.264 -19.301 -0.037
H[14C]O2[18O]- 5.146e-21 4.709e-21 -20.288 -20.327 -0.039
H[14C]O[18O]O- 5.146e-21 4.709e-21 -20.288 -20.327 -0.039
H[14C][18O]O2- 5.146e-21 4.709e-21 -20.288 -20.327 -0.039
Ca[14C]O3 2.986e-21 2.991e-21 -20.525 -20.524 0.001
[14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001
[14C]O3-2 1.531e-21 1.073e-21 -20.815 -20.969 -0.154
CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037
CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037
CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037
Ca[14C]O2[18O] 1.788e-23 1.790e-23 -22.748 -22.747 0.001
H[14C]O[18O]2- 1.027e-23 9.395e-24 -22.989 -23.027 -0.039
H[14C][18O]2O- 1.027e-23 9.395e-24 -22.989 -23.027 -0.039
H[14C][18O]O[18O]- 1.027e-23 9.395e-24 -22.989 -23.027 -0.039
[14C]O2[18O]-2 9.162e-24 6.422e-24 -23.038 -23.192 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.109 -67.108 0.001
[18O]2 0.000e+00 0.000e+00 -70.110 -70.109 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.45* -23.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.17* -23.67 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -33.76* -36.62 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.80 -18.27 -1.47 [14C]O2
[14C]O[18O](g) -19.18* -20.97 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.82* -70.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.33 -15.18 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.48* -9.77 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.27* -7.07 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.16* -12.48 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.49* -21.35 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.69* -13.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.82* -64.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.52* -67.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 100.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 99.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 100.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.49e-19 2.49e-19 4.99e-16
Ca[14C]O2[18O](s) 1.54e-21 1.54e-21 3.07e-18
Ca[14C]O[18O]2(s) 3.15e-24 3.15e-24 6.30e-21
Ca[14C][18O]3(s) 2.16e-27 1.16e-27 4.31e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9833 permil
R(13C) 1.11646e-02 -1.3977 permil
R(14C) 5.03792e-16 0.042844 pmc
R(18O) H2O(l) 1.99520e-03 -4.9848 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(13C) CO2(aq) 1.10847e-02 -8.5437 permil
R(14C) CO2(aq) 4.96602e-16 0.042232 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9848 permil
R(13C) HCO3- 1.11811e-02 0.08187 permil
R(14C) HCO3- 5.05281e-16 0.04297 pmc
R(18O) CO3-2 1.99520e-03 -4.9848 permil
R(13C) CO3-2 1.11651e-02 -1.3533 permil
R(14C) CO3-2 5.03832e-16 0.042847 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5437 permil
R(14C) CH4(aq) 4.96602e-16 0.042232 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0627 permil
R(14C) Calcite 5.07284e-16 0.043141 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7976e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -7.6605e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.6613e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 2.942e-18 2.933e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.832 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.410e-20
CH4 1.410e-20 1.412e-20 -19.851 -19.850 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.919e-14
H2 3.459e-14 3.465e-14 -13.461 -13.460 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.462 -65.461 0.001
O[18O] 0.000e+00 0.000e+00 -67.861 -67.860 0.001
[13C](-4) 1.563e-22
[13C]H4 1.563e-22 1.565e-22 -21.806 -21.805 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 7.001e-36
[14C]H4 7.001e-36 7.012e-36 -35.155 -35.154 0.001
[14C](4) 2.942e-18
H[14C]O3- 2.376e-18 2.174e-18 -17.624 -17.663 -0.039
[14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001
CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037
H[14C]O2[18O]- 4.741e-21 4.338e-21 -20.324 -20.363 -0.039
H[14C]O[18O]O- 4.741e-21 4.338e-21 -20.324 -20.363 -0.039
H[14C][18O]O2- 4.741e-21 4.338e-21 -20.324 -20.363 -0.039
Ca[14C]O3 2.751e-21 2.756e-21 -20.560 -20.560 0.001
[14C]O[18O] 2.057e-21 2.060e-21 -20.687 -20.686 0.001
[14C]O3-2 1.410e-21 9.883e-22 -20.851 -21.005 -0.154
CaH[14C]O2[18O]+ 1.002e-22 9.188e-23 -21.999 -22.037 -0.037
CaH[14C]O[18O]O+ 1.002e-22 9.188e-23 -21.999 -22.037 -0.037
CaH[14C][18O]O2+ 1.002e-22 9.188e-23 -21.999 -22.037 -0.037
Ca[14C]O2[18O] 1.647e-23 1.649e-23 -22.783 -22.783 0.001
H[14C]O[18O]2- 9.459e-24 8.655e-24 -23.024 -23.063 -0.039
H[14C][18O]2O- 9.459e-24 8.655e-24 -23.024 -23.063 -0.039
H[14C][18O]O[18O]- 9.459e-24 8.655e-24 -23.024 -23.063 -0.039
[14C]O2[18O]-2 8.440e-24 5.916e-24 -23.074 -23.228 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.861 -67.860 0.001
[18O]2 0.000e+00 0.000e+00 -70.862 -70.861 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.95* -21.81 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.20* -23.70 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -32.29* -35.15 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.84 -18.30 -1.47 [14C]O2
[14C]O[18O](g) -19.22* -21.00 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.57* -70.86 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.51* -9.81 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.30* -7.11 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.20* -12.51 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.99* -19.85 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.31* -13.46 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.57* -65.46 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.27* -68.16 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 101.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 100.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 101.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.30e-19 2.30e-19 4.59e-16
Ca[14C]O2[18O](s) 1.41e-21 1.41e-21 2.83e-18
Ca[14C]O[18O]2(s) 2.90e-24 2.90e-24 5.81e-21
Ca[14C][18O]3(s) 1.99e-27 9.86e-28 3.97e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9832 permil
R(13C) 1.11646e-02 -1.3969 permil
R(14C) 4.64105e-16 0.039469 pmc
R(18O) H2O(l) 1.99520e-03 -4.9847 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(13C) CO2(aq) 1.10847e-02 -8.543 permil
R(14C) CO2(aq) 4.57482e-16 0.038905 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99520e-03 -4.9847 permil
R(13C) HCO3- 1.11811e-02 0.082592 permil
R(14C) HCO3- 4.65477e-16 0.039585 pmc
R(18O) CO3-2 1.99520e-03 -4.9847 permil
R(13C) CO3-2 1.11651e-02 -1.3526 permil
R(14C) CO3-2 4.64142e-16 0.039472 pmc
R(13C) CH4(aq) 1.10847e-02 -8.543 permil
R(14C) CH4(aq) 4.57482e-16 0.038905 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0634 permil
R(14C) Calcite 4.67322e-16 0.039742 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.4692e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 2.710e-18 2.702e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.914 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.875e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.379e-20
CH4 6.379e-20 6.390e-20 -19.195 -19.195 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.009e-13
H2 5.045e-14 5.054e-14 -13.297 -13.296 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.790 -65.789 0.001
O[18O] 0.000e+00 0.000e+00 -68.189 -68.188 0.001
[13C](-4) 7.071e-22
[13C]H4 7.071e-22 7.083e-22 -21.151 -21.150 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 2.918e-35
[14C]H4 2.918e-35 2.923e-35 -34.535 -34.534 0.001
[14C](4) 2.710e-18
H[14C]O3- 2.189e-18 2.003e-18 -17.660 -17.698 -0.039
[14C]O2 4.557e-19 4.564e-19 -18.341 -18.341 0.001
CaH[14C]O3+ 4.624e-20 4.242e-20 -19.335 -19.372 -0.037
H[14C]O2[18O]- 4.368e-21 3.996e-21 -20.360 -20.398 -0.039
H[14C]O[18O]O- 4.368e-21 3.996e-21 -20.360 -20.398 -0.039
H[14C][18O]O2- 4.368e-21 3.996e-21 -20.360 -20.398 -0.039
Ca[14C]O3 2.534e-21 2.539e-21 -20.596 -20.595 0.001
[14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001
[14C]O3-2 1.299e-21 9.105e-22 -20.886 -21.041 -0.154
CaH[14C]O2[18O]+ 9.226e-23 8.464e-23 -22.035 -22.072 -0.037
CaH[14C]O[18O]O+ 9.226e-23 8.464e-23 -22.035 -22.072 -0.037
CaH[14C][18O]O2+ 9.226e-23 8.464e-23 -22.035 -22.072 -0.037
Ca[14C]O2[18O] 1.517e-23 1.520e-23 -22.819 -22.818 0.001
H[14C]O[18O]2- 8.714e-24 7.973e-24 -23.060 -23.098 -0.039
H[14C][18O]2O- 8.714e-24 7.973e-24 -23.060 -23.098 -0.039
H[14C][18O]O[18O]- 8.714e-24 7.973e-24 -23.060 -23.098 -0.039
[14C]O2[18O]-2 7.775e-24 5.450e-24 -23.109 -23.264 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.189 -68.188 0.001
[18O]2 0.000e+00 0.000e+00 -71.190 -71.189 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.29* -21.15 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.24* -23.74 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.67* -34.53 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.87 -18.34 -1.47 [14C]O2
[14C]O[18O](g) -19.25* -21.04 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.90* -71.19 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.55* -9.85 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.34* -7.15 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.24* -12.55 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.33* -19.19 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.15* -13.30 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.90* -65.79 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.60* -68.49 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 102.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 101.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 102.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 2.12e-19 2.12e-19 4.23e-16
Ca[14C]O2[18O](s) 1.30e-21 1.30e-21 2.61e-18
Ca[14C]O[18O]2(s) 2.67e-24 2.67e-24 5.35e-21
Ca[14C][18O]3(s) 1.83e-27 8.30e-28 3.66e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9831 permil
R(13C) 1.11646e-02 -1.3963 permil
R(14C) 4.27545e-16 0.036359 pmc
R(18O) H2O(l) 1.99520e-03 -4.9846 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(13C) CO2(aq) 1.10847e-02 -8.5423 permil
R(14C) CO2(aq) 4.21443e-16 0.03584 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99520e-03 -4.9846 permil
R(13C) HCO3- 1.11811e-02 0.083258 permil
R(14C) HCO3- 4.28808e-16 0.036467 pmc
R(18O) CO3-2 1.99520e-03 -4.9846 permil
R(13C) CO3-2 1.11651e-02 -1.3519 permil
R(14C) CO3-2 4.27578e-16 0.036362 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5423 permil
R(14C) CH4(aq) 4.21443e-16 0.03584 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0641 permil
R(14C) Calcite 4.30508e-16 0.036611 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6621e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 2.497e-18 2.489e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.970 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.875e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 22
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.762e-19
CH4 1.762e-19 1.765e-19 -18.754 -18.753 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.301e-13
H2 6.504e-14 6.515e-14 -13.187 -13.186 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.010 -66.010 0.001
O[18O] 0.000e+00 0.000e+00 -68.409 -68.409 0.001
[13C](-4) 1.953e-21
[13C]H4 1.953e-21 1.956e-21 -20.709 -20.709 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 7.425e-35
[14C]H4 7.425e-35 7.437e-35 -34.129 -34.129 0.001
[14C](4) 2.497e-18
H[14C]O3- 2.017e-18 1.845e-18 -17.695 -17.734 -0.039
[14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001
CaH[14C]O3+ 4.260e-20 3.908e-20 -19.371 -19.408 -0.037
H[14C]O2[18O]- 4.023e-21 3.681e-21 -20.395 -20.434 -0.039
H[14C]O[18O]O- 4.023e-21 3.681e-21 -20.395 -20.434 -0.039
H[14C][18O]O2- 4.023e-21 3.681e-21 -20.395 -20.434 -0.039
Ca[14C]O3 2.335e-21 2.339e-21 -20.632 -20.631 0.001
[14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001
[14C]O3-2 1.197e-21 8.388e-22 -20.922 -21.076 -0.154
CaH[14C]O2[18O]+ 8.499e-23 7.798e-23 -22.071 -22.108 -0.037
CaH[14C]O[18O]O+ 8.499e-23 7.798e-23 -22.071 -22.108 -0.037
CaH[14C][18O]O2+ 8.499e-23 7.798e-23 -22.071 -22.108 -0.037
Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.855 -22.854 0.001
H[14C]O[18O]2- 8.028e-24 7.345e-24 -23.095 -23.134 -0.039
H[14C][18O]2O- 8.028e-24 7.345e-24 -23.095 -23.134 -0.039
H[14C][18O]O[18O]- 8.028e-24 7.345e-24 -23.095 -23.134 -0.039
[14C]O2[18O]-2 7.163e-24 5.020e-24 -23.145 -23.299 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.409 -68.409 0.001
[18O]2 0.000e+00 0.000e+00 -71.410 -71.410 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.85* -20.71 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.27* -23.78 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -31.27* -34.13 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.91 -18.38 -1.47 [14C]O2
[14C]O[18O](g) -19.29* -21.08 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.12* -71.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.58* -9.88 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.37* -7.18 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.27* -12.58 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.89* -18.75 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.04* -13.19 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.12* -66.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.82* -68.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 103.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 102.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 103.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.95e-19 1.95e-19 3.90e-16
Ca[14C]O2[18O](s) 1.20e-21 1.20e-21 2.40e-18
Ca[14C]O[18O]2(s) 2.46e-24 2.46e-24 4.93e-21
Ca[14C][18O]3(s) 1.69e-27 6.86e-28 3.37e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9829 permil
R(13C) 1.11646e-02 -1.3957 permil
R(14C) 3.93864e-16 0.033495 pmc
R(18O) H2O(l) 1.99521e-03 -4.9844 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(13C) CO2(aq) 1.10847e-02 -8.5417 permil
R(14C) CO2(aq) 3.88243e-16 0.033017 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9844 permil
R(13C) HCO3- 1.11811e-02 0.083871 permil
R(14C) HCO3- 3.95028e-16 0.033594 pmc
R(18O) CO3-2 1.99521e-03 -4.9844 permil
R(13C) CO3-2 1.11651e-02 -1.3513 permil
R(14C) CO3-2 3.93895e-16 0.033498 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5417 permil
R(14C) CH4(aq) 3.88243e-16 0.033017 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0647 permil
R(14C) Calcite 3.96594e-16 0.033727 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6217e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 2.300e-18 2.293e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.068 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.875e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 33
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.079e-18
CH4 1.079e-18 1.081e-18 -17.967 -17.966 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.046e-13
H2 1.023e-13 1.025e-13 -12.990 -12.989 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.404 -66.403 0.001
O[18O] 0.000e+00 0.000e+00 -68.803 -68.802 0.001
[13C](-4) 1.196e-20
[13C]H4 1.196e-20 1.198e-20 -19.922 -19.922 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 4.189e-34
[14C]H4 4.189e-34 4.196e-34 -33.378 -33.377 0.001
[14C](4) 2.300e-18
H[14C]O3- 1.858e-18 1.700e-18 -17.731 -17.770 -0.039
[14C]O2 3.867e-19 3.874e-19 -18.413 -18.412 0.001
CaH[14C]O3+ 3.924e-20 3.600e-20 -19.406 -19.444 -0.037
H[14C]O2[18O]- 3.707e-21 3.391e-21 -20.431 -20.470 -0.039
H[14C]O[18O]O- 3.707e-21 3.391e-21 -20.431 -20.470 -0.039
H[14C][18O]O2- 3.707e-21 3.391e-21 -20.431 -20.470 -0.039
Ca[14C]O3 2.151e-21 2.154e-21 -20.667 -20.667 0.001
[14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001
[14C]O3-2 1.102e-21 7.727e-22 -20.958 -21.112 -0.154
CaH[14C]O2[18O]+ 7.830e-23 7.183e-23 -22.106 -22.144 -0.037
CaH[14C]O[18O]O+ 7.830e-23 7.183e-23 -22.106 -22.144 -0.037
CaH[14C][18O]O2+ 7.830e-23 7.183e-23 -22.106 -22.144 -0.037
Ca[14C]O2[18O] 1.287e-23 1.290e-23 -22.890 -22.890 0.001
H[14C]O[18O]2- 7.395e-24 6.767e-24 -23.131 -23.170 -0.039
H[14C][18O]2O- 7.395e-24 6.767e-24 -23.131 -23.170 -0.039
H[14C][18O]O[18O]- 7.395e-24 6.767e-24 -23.131 -23.170 -0.039
[14C]O2[18O]-2 6.599e-24 4.625e-24 -23.181 -23.335 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.803 -68.802 0.001
[18O]2 0.000e+00 0.000e+00 -71.804 -71.803 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.06* -19.92 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.31* -23.81 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.52* -33.38 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.94 -18.41 -1.47 [14C]O2
[14C]O[18O](g) -19.32* -21.11 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.51* -71.80 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.62* -9.92 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.41* -7.22 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.31* -12.62 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.11* -17.97 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.84* -12.99 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.51* -66.40 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.21* -69.10 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 104.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 103.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 104.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.80e-19 1.80e-19 3.59e-16
Ca[14C]O2[18O](s) 1.11e-21 1.11e-21 2.21e-18
Ca[14C]O[18O]2(s) 2.27e-24 2.27e-24 4.54e-21
Ca[14C][18O]3(s) 1.55e-27 5.53e-28 3.11e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9828 permil
R(13C) 1.11646e-02 -1.3951 permil
R(14C) 3.62837e-16 0.030856 pmc
R(18O) H2O(l) 1.99521e-03 -4.9843 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(13C) CO2(aq) 1.10847e-02 -8.5411 permil
R(14C) CO2(aq) 3.57659e-16 0.030416 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9843 permil
R(13C) HCO3- 1.11811e-02 0.084436 permil
R(14C) HCO3- 3.63909e-16 0.030948 pmc
R(18O) CO3-2 1.99521e-03 -4.9843 permil
R(13C) CO3-2 1.11651e-02 -1.3508 permil
R(14C) CO3-2 3.62865e-16 0.030859 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5411 permil
R(14C) CH4(aq) 3.57659e-16 0.030416 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0653 permil
R(14C) Calcite 3.65352e-16 0.03107 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -9.2149e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 2.119e-18 2.113e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.060 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 9.365e-19
CH4 9.365e-19 9.380e-19 -18.029 -18.028 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.975e-13
H2 9.876e-14 9.892e-14 -13.005 -13.005 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.373 -66.372 0.001
O[18O] 0.000e+00 0.000e+00 -68.772 -68.771 0.001
[13C](-4) 1.038e-20
[13C]H4 1.038e-20 1.040e-20 -19.984 -19.983 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 3.349e-34
[14C]H4 3.349e-34 3.355e-34 -33.475 -33.474 0.001
[14C](4) 2.119e-18
H[14C]O3- 1.711e-18 1.566e-18 -17.767 -17.805 -0.039
[14C]O2 3.563e-19 3.569e-19 -18.448 -18.448 0.001
CaH[14C]O3+ 3.615e-20 3.317e-20 -19.442 -19.479 -0.037
H[14C]O2[18O]- 3.415e-21 3.124e-21 -20.467 -20.505 -0.039
H[14C]O[18O]O- 3.415e-21 3.124e-21 -20.467 -20.505 -0.039
H[14C][18O]O2- 3.415e-21 3.124e-21 -20.467 -20.505 -0.039
Ca[14C]O3 1.981e-21 1.985e-21 -20.703 -20.702 0.001
[14C]O[18O] 1.481e-21 1.484e-21 -20.829 -20.829 0.001
[14C]O3-2 1.016e-21 7.118e-22 -20.993 -21.148 -0.154
CaH[14C]O2[18O]+ 7.213e-23 6.617e-23 -22.142 -22.179 -0.037
CaH[14C]O[18O]O+ 7.213e-23 6.617e-23 -22.142 -22.179 -0.037
CaH[14C][18O]O2+ 7.213e-23 6.617e-23 -22.142 -22.179 -0.037
Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001
H[14C]O[18O]2- 6.813e-24 6.234e-24 -23.167 -23.205 -0.039
H[14C][18O]2O- 6.813e-24 6.234e-24 -23.167 -23.205 -0.039
H[14C][18O]O[18O]- 6.813e-24 6.234e-24 -23.167 -23.205 -0.039
[14C]O2[18O]-2 6.079e-24 4.261e-24 -23.216 -23.371 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.772 -68.771 0.001
[18O]2 0.000e+00 0.000e+00 -71.773 -71.772 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.12* -19.98 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.34* -23.85 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.61* -33.47 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -16.98 -18.45 -1.47 [14C]O2
[14C]O[18O](g) -19.36* -21.15 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.48* -71.77 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.66* -9.95 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.44* -7.25 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.34* -12.65 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.17* -18.03 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.85* -13.00 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.48* -66.37 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.18* -69.07 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 105.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 104.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 105.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.65e-19 1.65e-19 3.31e-16
Ca[14C]O2[18O](s) 1.02e-21 1.02e-21 2.04e-18
Ca[14C]O[18O]2(s) 2.09e-24 2.09e-24 4.18e-21
Ca[14C][18O]3(s) 1.43e-27 4.30e-28 2.86e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9826 permil
R(13C) 1.11646e-02 -1.3946 permil
R(14C) 3.34254e-16 0.028426 pmc
R(18O) H2O(l) 1.99521e-03 -4.9842 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(13C) CO2(aq) 1.10847e-02 -8.5406 permil
R(14C) CO2(aq) 3.29484e-16 0.02802 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9842 permil
R(13C) HCO3- 1.11811e-02 0.084957 permil
R(14C) HCO3- 3.35242e-16 0.02851 pmc
R(18O) CO3-2 1.99521e-03 -4.9842 permil
R(13C) CO3-2 1.11651e-02 -1.3503 permil
R(14C) CO3-2 3.34280e-16 0.028428 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5406 permil
R(14C) CH4(aq) 3.29484e-16 0.02802 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.12033e-02 2.0658 permil
R(14C) Calcite 3.36571e-16 0.028623 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6389e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 1.952e-18 1.946e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.073 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.874e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.195e-18
CH4 1.195e-18 1.197e-18 -17.923 -17.922 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.099e-13
H2 1.050e-13 1.051e-13 -12.979 -12.978 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.426 -66.425 0.001
O[18O] 0.000e+00 0.000e+00 -68.825 -68.824 0.001
[13C](-4) 1.325e-20
[13C]H4 1.325e-20 1.327e-20 -19.878 -19.877 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 3.937e-34
[14C]H4 3.937e-34 3.943e-34 -33.405 -33.404 0.001
[14C](4) 1.952e-18
H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039
[14C]O2 3.282e-19 3.287e-19 -18.484 -18.483 0.001
CaH[14C]O3+ 3.330e-20 3.055e-20 -19.478 -19.515 -0.037
H[14C]O2[18O]- 3.146e-21 2.878e-21 -20.502 -20.541 -0.039
H[14C]O[18O]O- 3.146e-21 2.878e-21 -20.502 -20.541 -0.039
H[14C][18O]O2- 3.146e-21 2.878e-21 -20.502 -20.541 -0.039
Ca[14C]O3 1.825e-21 1.828e-21 -20.739 -20.738 0.001
[14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001
[14C]O3-2 9.355e-22 6.557e-22 -21.029 -21.183 -0.154
CaH[14C]O2[18O]+ 6.645e-23 6.096e-23 -22.178 -22.215 -0.037
CaH[14C]O[18O]O+ 6.645e-23 6.096e-23 -22.178 -22.215 -0.037
CaH[14C][18O]O2+ 6.645e-23 6.096e-23 -22.178 -22.215 -0.037
Ca[14C]O2[18O] 1.093e-23 1.094e-23 -22.962 -22.961 0.001
H[14C]O[18O]2- 6.276e-24 5.743e-24 -23.202 -23.241 -0.039
H[14C][18O]2O- 6.276e-24 5.743e-24 -23.202 -23.241 -0.039
H[14C][18O]O[18O]- 6.276e-24 5.743e-24 -23.202 -23.241 -0.039
[14C]O2[18O]-2 5.600e-24 3.925e-24 -23.252 -23.406 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.825 -68.824 0.001
[18O]2 0.000e+00 0.000e+00 -71.826 -71.825 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.02* -19.88 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.38* -23.88 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.54* -33.40 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -17.01 -18.48 -1.47 [14C]O2
[14C]O[18O](g) -19.40* -21.18 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.53* -71.83 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.69* -9.99 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.48* -7.29 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.38* -12.69 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.06* -17.92 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.83* -12.98 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.53* -66.43 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.23* -69.13 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 106.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 105.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 106.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.52e-19 1.52e-19 3.05e-16
Ca[14C]O2[18O](s) 9.38e-22 9.38e-22 1.88e-18
Ca[14C]O[18O]2(s) 1.93e-24 1.92e-24 3.85e-21
Ca[14C][18O]3(s) 1.32e-27 3.18e-28 2.64e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9825 permil
R(13C) 1.11646e-02 -1.3941 permil
R(14C) 3.07923e-16 0.026186 pmc
R(18O) H2O(l) 1.99521e-03 -4.984 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(13C) CO2(aq) 1.10847e-02 -8.5401 permil
R(14C) CO2(aq) 3.03528e-16 0.025813 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.984 permil
R(13C) HCO3- 1.11812e-02 0.085437 permil
R(14C) HCO3- 3.08833e-16 0.026264 pmc
R(18O) CO3-2 1.99521e-03 -4.984 permil
R(13C) CO3-2 1.11651e-02 -1.3498 permil
R(14C) CO3-2 3.07947e-16 0.026188 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5401 permil
R(14C) CH4(aq) 3.03528e-16 0.025813 pmc
R(18O) Calcite 2.05265e-03 23.663 permil
R(13C) Calcite 1.12033e-02 2.0663 permil
R(14C) Calcite 3.10057e-16 0.026368 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5565e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.4433e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 1.798e-18 1.793e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.104 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.874e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.099e-18
CH4 2.099e-18 2.103e-18 -17.678 -17.677 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.417e-13
H2 1.208e-13 1.210e-13 -12.918 -12.917 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.548 -66.548 0.001
O[18O] 0.000e+00 0.000e+00 -68.947 -68.947 0.001
[13C](-4) 2.327e-20
[13C]H4 2.327e-20 2.331e-20 -19.633 -19.633 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 6.372e-34
[14C]H4 6.372e-34 6.382e-34 -33.196 -33.195 0.001
[14C](4) 1.798e-18
H[14C]O3- 1.452e-18 1.329e-18 -17.838 -17.877 -0.039
[14C]O2 3.023e-19 3.028e-19 -18.519 -18.519 0.001
CaH[14C]O3+ 3.068e-20 2.815e-20 -19.513 -19.551 -0.037
H[14C]O2[18O]- 2.898e-21 2.651e-21 -20.538 -20.577 -0.039
H[14C]O[18O]O- 2.898e-21 2.651e-21 -20.538 -20.577 -0.039
H[14C][18O]O2- 2.898e-21 2.651e-21 -20.538 -20.577 -0.039
Ca[14C]O3 1.682e-21 1.684e-21 -20.774 -20.774 0.001
[14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001
[14C]O3-2 8.619e-22 6.041e-22 -21.065 -21.219 -0.154
CaH[14C]O2[18O]+ 6.121e-23 5.616e-23 -22.213 -22.251 -0.037
CaH[14C]O[18O]O+ 6.121e-23 5.616e-23 -22.213 -22.251 -0.037
CaH[14C][18O]O2+ 6.121e-23 5.616e-23 -22.213 -22.251 -0.037
Ca[14C]O2[18O] 1.007e-23 1.008e-23 -22.997 -22.996 0.001
H[14C]O[18O]2- 5.782e-24 5.290e-24 -23.238 -23.277 -0.039
H[14C][18O]2O- 5.782e-24 5.290e-24 -23.238 -23.277 -0.039
H[14C][18O]O[18O]- 5.782e-24 5.290e-24 -23.238 -23.277 -0.039
[14C]O2[18O]-2 5.159e-24 3.616e-24 -23.287 -23.442 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.947 -68.947 0.001
[18O]2 0.000e+00 0.000e+00 -71.948 -71.948 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.77* -19.63 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.42* -23.92 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.34* -33.20 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -17.05 -18.52 -1.47 [14C]O2
[14C]O[18O](g) -19.43* -21.22 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.66* -71.95 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.73* -10.02 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.52* -7.32 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.41* -12.72 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.82* -17.68 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.77* -12.92 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.66* -66.55 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.36* -69.25 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 107.
--------------------------------------
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Solution after simulation 106.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 107.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.00e-04
Calcite 4.91e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02
Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05
Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11
Ca[14C]O3(s) 1.40e-19 1.40e-19 2.81e-16
Ca[14C]O2[18O](s) 8.64e-22 8.64e-22 1.73e-18
Ca[14C]O[18O]2(s) 1.77e-24 1.77e-24 3.55e-21
Ca[14C][18O]3(s) 1.21e-27 2.14e-28 2.43e-24
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9824 permil
R(13C) 1.11646e-02 -1.3937 permil
R(14C) 2.83666e-16 0.024124 pmc
R(18O) H2O(l) 1.99521e-03 -4.9839 permil
R(18O) OH- 1.92124e-03 -41.871 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(13C) CO2(aq) 1.10847e-02 -8.5397 permil
R(14C) CO2(aq) 2.79617e-16 0.023779 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9839 permil
R(13C) HCO3- 1.11812e-02 0.085879 permil
R(14C) HCO3- 2.84504e-16 0.024195 pmc
R(18O) CO3-2 1.99521e-03 -4.9839 permil
R(13C) CO3-2 1.11651e-02 -1.3493 permil
R(14C) CO3-2 2.83688e-16 0.024125 pmc
R(13C) CH4(aq) 1.10847e-02 -8.5397 permil
R(14C) CH4(aq) 2.79617e-16 0.023779 pmc
R(18O) Calcite 2.05265e-03 23.663 permil
R(13C) Calcite 1.12033e-02 2.0667 permil
R(14C) Calcite 2.85632e-16 0.024291 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.8208e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.520e-05 6.500e-05
[14C] 1.656e-18 1.652e-18
[18O] 1.109e-01 1.106e-01
C 5.839e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.167 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.839e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.874e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 45
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.685e-18
CH4 6.685e-18 6.696e-18 -17.175 -17.174 0.001
C(4) 5.839e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.977e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.228e-13
H2 1.614e-13 1.617e-13 -12.792 -12.791 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.800 -66.799 0.001
O[18O] 0.000e+00 0.000e+00 -69.199 -69.198 0.001
[13C](-4) 7.410e-20
[13C]H4 7.410e-20 7.422e-20 -19.130 -19.129 0.001
[13C](4) 6.520e-05
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001
[13C]O[18O] 4.591e-08 4.599e-08 -7.338 -7.337 0.001
[13C]O3-2 3.125e-08 2.190e-08 -7.505 -7.660 -0.154
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039
[13C]O2[18O]-2 1.870e-10 1.311e-10 -9.728 -9.882 -0.154
[14C](-4) 1.869e-33
[14C]H4 1.869e-33 1.872e-33 -32.728 -32.728 0.001
[14C](4) 1.656e-18
H[14C]O3- 1.338e-18 1.224e-18 -17.874 -17.912 -0.039
[14C]O2 2.785e-19 2.790e-19 -18.555 -18.554 0.001
CaH[14C]O3+ 2.826e-20 2.593e-20 -19.549 -19.586 -0.037
H[14C]O2[18O]- 2.669e-21 2.443e-21 -20.574 -20.612 -0.039
H[14C]O[18O]O- 2.669e-21 2.443e-21 -20.574 -20.612 -0.039
H[14C][18O]O2- 2.669e-21 2.443e-21 -20.574 -20.612 -0.039
Ca[14C]O3 1.549e-21 1.552e-21 -20.810 -20.809 0.001
[14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001
[14C]O3-2 7.940e-22 5.565e-22 -21.100 -21.255 -0.154
CaH[14C]O2[18O]+ 5.639e-23 5.174e-23 -22.249 -22.286 -0.037
CaH[14C]O[18O]O+ 5.639e-23 5.174e-23 -22.249 -22.286 -0.037
CaH[14C][18O]O2+ 5.639e-23 5.174e-23 -22.249 -22.286 -0.037
Ca[14C]O2[18O] 9.272e-24 9.287e-24 -23.033 -23.032 0.001
H[14C]O[18O]2- 5.326e-24 4.873e-24 -23.274 -23.312 -0.039
H[14C][18O]2O- 5.326e-24 4.873e-24 -23.274 -23.312 -0.039
H[14C][18O]O[18O]- 5.326e-24 4.873e-24 -23.274 -23.312 -0.039
[14C]O2[18O]-2 4.752e-24 3.331e-24 -23.323 -23.477 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -69.199 -69.198 0.001
[18O]2 0.000e+00 0.000e+00 -72.200 -72.199 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.27* -19.13 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -22.45* -23.95 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.87* -32.73 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -17.09 -18.55 -1.47 [14C]O2
[14C]O[18O](g) -19.47* -21.25 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.91* -72.20 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -17.76* -10.06 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -15.55* -7.36 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -20.45* -12.76 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.31* -17.17 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.64* -12.79 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.91* -66.80 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.61* -69.50 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 108.
--------------------------------------
END
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 109.
--------------------------------------
USER_GRAPH 1 Oxygen-18
-headings Closed-Dissolved Closed--Calcite
-start
10 PUT(GET(1) + 1, 1)
20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
-end
END
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 110.
--------------------------------------
USER_GRAPH 2 Carbon-13
-headings Closed-Dissolved Closed-Calcite
-start
10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None
-end
END
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 111.
--------------------------------------
USER_GRAPH 3 Carbon-14
-headings Closed-Dissolved Closed-Calcite
-start
10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None
-end
END
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 112.
--------------------------------------
USER_PRINT
10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
SOLUTION 1
pH 5 charge
pe 10
C 2 CO2(g) -1.0
[13C] -25 # permil
[14C] 100 # pmc
[18O] -5 # permil
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
----------------------------------User print-----------------------------------
Calcite added: 0 0 0
-----------------------------------Isotopes------------------------------------
Isotope Molality Moles Ratio Units
C 3.40658e-03 3.40658e-03
[13C] 3.71341e-05 3.71341e-05 -2.50000e+01 permil
[14C] 4.04942e-15 4.04942e-15 1.00000e+02 pmc
O 5.54026e+01 5.54026e+01
[18O] 1.10538e-01 1.10538e-01 -5.00000e+00 permil
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.444e-03 3.444e-03 Equilibrium with CO2(g)
----------------------------Description of solution----------------------------
pH = 4.410 Charge balance
pe = 10.000
Activity of water = 1.000
Ionic strength = 3.919e-05
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.451e-18
Total CO2 (mol/kg) = 3.444e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.451e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 7
Total H = 1.110126e+02
Total O = 5.540264e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003
OH- 2.591e-10 2.573e-10 -9.586 -9.590 -0.003
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000
C(4) 3.444e-03
CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000
HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003
H(0) 2.144e-32
H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000
O(0) 7.256e-29
O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
CH4(g) -90.50* -93.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.00 -2.47 -1.47 CO2
H2(g) -28.82* -31.97 -3.15 H2 Delta_V -36.14 cm3/mol
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -25.55* -28.44 -2.89 O2 Delta_V 108.41 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
--------------------------------------
Reading input data for simulation 113.
--------------------------------------
INCREMENTAL_REACTIONS true
REACTION 1
Calcite 9.8283e-001
Ca[13C]O3(s) 1.1011e-002
CaCO2[18O](s) 6.0825e-003
Ca[13C]O2[18O](s) 6.8147e-005
CaCO[18O]2(s) 1.2548e-005
Ca[13C]O[18O]2(s) 1.4058e-007
CaC[18O]3(s) 8.6284e-009
Ca[13C][18O]3(s) 9.6671e-011
0.05 mole in 100 steps
RUN_CELLS
-cells 1
END
--------------------------
Beginning of run as cells.
--------------------------
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9991 permil
R(13C) 1.09391e-02 -21.569 permil
R(14C) 1.03804e-12 88.277 pmc
R(18O) H2O(l) 1.99517e-03 -5.0035 permil
R(18O) OH- 1.92120e-03 -41.89 permil
R(18O) H3O+ 2.04130e-03 18.004 permil
R(13C) CO2(aq) 1.09149e-02 -23.725 permil
R(14C) CO2(aq) 1.03345e-12 87.887 pmc
R(18O) CO2(aq) 2.07913e-03 36.87 permil
R(18O) HCO3- 1.99517e-03 -5.0035 permil
R(13C) HCO3- 1.10099e-02 -15.232 permil
R(14C) HCO3- 1.05151e-12 89.423 pmc
R(18O) CO3-2 1.99517e-03 -5.0035 permil
R(13C) CO3-2 1.09941e-02 -16.645 permil
R(14C) CO3-2 1.04849e-12 89.166 pmc
R(13C) CH4(aq) 1.09149e-02 -23.725 permil
R(14C) CH4(aq) 1.03345e-12 87.887 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -2.7747e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 0 0
Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 4.280e-05 4.267e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 3.912e-03 3.901e-03
Ca 5.014e-04 5.000e-04
----------------------------Description of solution----------------------------
pH = 5.864 Charge balance
pe = 0.250 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 1.495e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 1.003e-03
Total CO2 (mol/kg) = 3.912e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 3.322e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540414e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.426e-06 1.369e-06 -5.846 -5.864 -0.018
OH- 7.606e-09 7.283e-09 -8.119 -8.138 -0.019
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 8.991e-28
CH4 8.991e-28 8.994e-28 -27.046 -27.046 0.000
C(4) 3.912e-03
CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000
HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000
CaHCO3+ 5.242e-06 5.024e-06 -5.281 -5.299 -0.018
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075
CaCO3 2.261e-08 2.261e-08 -7.646 -7.646 0.000
C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
Ca 5.014e-04
Ca+2 4.961e-04 4.185e-04 -3.304 -3.378 -0.074
CaHCO3+ 5.242e-06 5.024e-06 -5.281 -5.299 -0.018
CaH[13C]O3+ 5.771e-08 5.532e-08 -7.239 -7.257 -0.018
CaCO3 2.261e-08 2.261e-08 -7.646 -7.646 0.000
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018
H(0) 8.423e-16
H2 4.212e-16 4.213e-16 -15.376 -15.375 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.631 -61.631 0.000
O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000
[13C](-4) 9.814e-30
[13C]H4 9.814e-30 9.817e-30 -29.008 -29.008 0.000
[13C](4) 4.280e-05
[13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000
H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000
CaH[13C]O3+ 5.771e-08 5.532e-08 -7.239 -7.257 -0.018
H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019
[13C]O3-2 4.202e-10 3.536e-10 -9.377 -9.451 -0.075
Ca[13C]O3 2.485e-10 2.486e-10 -9.605 -9.604 0.000
[13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000
CaH[13C]O2[18O]+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
CaH[13C]O[18O]O+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
CaH[13C][18O]O2+ 1.151e-10 1.104e-10 -9.939 -9.957 -0.018
H[13C]O[18O]2- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
H[13C][18O]2O- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
H[13C][18O]O[18O]- 4.304e-11 4.123e-11 -10.366 -10.385 -0.019
[14C](-4) 9.292e-40
[14C]H4 9.292e-40 9.295e-40 -39.032 -39.032 0.000
[14C](4) 4.061e-15
[14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000
H[14C]O3- 1.033e-15 9.891e-16 -14.986 -15.005 -0.019
[14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000
CaH[14C]O3+ 5.512e-18 5.283e-18 -17.259 -17.277 -0.018
H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019
[14C]O3-2 4.007e-20 3.372e-20 -19.397 -19.472 -0.075
Ca[14C]O3 2.370e-20 2.371e-20 -19.625 -19.625 0.000
[14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000
CaH[14C]O2[18O]+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
CaH[14C]O[18O]O+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
CaH[14C][18O]O2+ 1.100e-20 1.054e-20 -19.959 -19.977 -0.018
H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -64.030 -64.030 0.000
[18O]2 0.000e+00 0.000e+00 -67.031 -67.031 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.40* -9.90 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -26.15* -29.01 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.03 -4.50 -1.47 [13C]O2
[13C]O[18O](g) -5.41* -7.20 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.42* -19.92 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -36.17* -39.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.05 -14.52 -1.47 [14C]O2
[14C]O[18O](g) -15.44* -17.22 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -64.74* -67.03 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.43* -7.94 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -6.56* 1.15 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -4.35* 3.85 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -9.25* -1.55 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -16.58* -8.88 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -14.37* -6.18 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -19.27* -11.58 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3
CaCO2[18O](s) -4.60* 3.11 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -7.29* 0.41 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -2.39* -10.87 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -24.19* -27.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.07 -2.54 -1.47 CO2
CO[18O](g) -3.45* -5.24 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -12.23* -15.38 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -58.74* -61.63 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -61.44* -64.33 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 2.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9982 permil
R(13C) 1.09688e-02 -18.909 permil
R(14C) 9.21264e-13 78.346 pmc
R(18O) H2O(l) 1.99517e-03 -5.0019 permil
R(18O) OH- 1.92120e-03 -41.889 permil
R(18O) H3O+ 2.04131e-03 18.006 permil
R(18O) O2(aq) 1.99517e-03 -5.0019 permil
R(13C) CO2(aq) 1.09260e-02 -22.736 permil
R(14C) CO2(aq) 9.14074e-13 77.735 pmc
R(18O) CO2(aq) 2.07914e-03 36.872 permil
R(18O) HCO3- 1.99517e-03 -5.0019 permil
R(13C) HCO3- 1.10211e-02 -14.234 permil
R(14C) HCO3- 9.30048e-13 79.093 pmc
R(18O) CO3-2 1.99517e-03 -5.0019 permil
R(13C) CO3-2 1.10052e-02 -15.648 permil
R(14C) CO3-2 9.27381e-13 78.866 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -3.2818e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 4.835e-05 4.821e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 4.408e-03 4.396e-03
Ca 1.003e-03 1.000e-03
----------------------------Description of solution----------------------------
pH = 6.235 Charge balance
pe = 11.770 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 2.970e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 2.006e-03
Total CO2 (mol/kg) = 4.408e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 3.338e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 18
Total H = 1.110126e+02
Total O = 5.540564e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 6.145e-07 5.816e-07 -6.211 -6.235 -0.024
OH- 1.821e-08 1.715e-08 -7.740 -7.766 -0.026
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.264 -122.263 0.000
C(4) 4.408e-03
CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000
HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026
CaHCO3+ 1.937e-05 1.827e-05 -4.713 -4.738 -0.025
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
CaCO3 1.935e-07 1.936e-07 -6.713 -6.713 0.000
CO3-2 1.879e-07 1.481e-07 -6.726 -6.829 -0.103
CaHCO2[18O]+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHCO[18O]O+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000
HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026
Ca 1.003e-03
Ca+2 9.830e-04 7.783e-04 -3.007 -3.109 -0.101
CaHCO3+ 1.937e-05 1.827e-05 -4.713 -4.738 -0.025
CaH[13C]O3+ 2.135e-07 2.014e-07 -6.671 -6.696 -0.025
CaCO3 1.935e-07 1.936e-07 -6.713 -6.713 0.000
CaHCO2[18O]+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHCO[18O]O+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
CaHC[18O]O2+ 3.864e-08 3.646e-08 -7.413 -7.438 -0.025
Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000
CaCO2[18O] 1.158e-09 1.159e-09 -8.936 -8.936 0.000
H(0) 1.384e-39
H2 6.920e-40 6.925e-40 -39.160 -39.160 0.000
O(0) 1.738e-14
O2 8.653e-15 8.659e-15 -14.063 -14.063 0.000
O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.225 -124.225 0.000
[13C](4) 4.835e-05
[13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000
H[13C]O3- 2.152e-05 2.028e-05 -4.667 -4.693 -0.026
CaH[13C]O3+ 2.135e-07 2.014e-07 -6.671 -6.696 -0.025
[13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000
H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026
Ca[13C]O3 2.129e-09 2.131e-09 -8.672 -8.671 0.000
[13C]O3-2 2.068e-09 1.630e-09 -8.684 -8.788 -0.103
CaH[13C]O2[18O]+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
CaH[13C]O[18O]O+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
CaH[13C][18O]O2+ 4.259e-10 4.018e-10 -9.371 -9.396 -0.025
[13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000
H[13C]O[18O]2- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
H[13C][18O]2O- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
H[13C][18O]O[18O]- 8.566e-11 8.071e-11 -10.067 -10.093 -0.026
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.303 -134.302 0.000
[14C](4) 4.061e-15
[14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000
H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026
CaH[14C]O3+ 1.801e-17 1.699e-17 -16.744 -16.770 -0.025
[14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000
H[14C]O2[18O]- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
H[14C]O[18O]O- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
H[14C][18O]O2- 3.623e-18 3.414e-18 -17.441 -17.467 -0.026
Ca[14C]O3 1.794e-19 1.796e-19 -18.746 -18.746 0.000
[14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.103
CaH[14C]O2[18O]+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
CaH[14C]O[18O]O+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
CaH[14C][18O]O2+ 3.594e-20 3.391e-20 -19.444 -19.470 -0.025
[14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000
H[14C]O[18O]2- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
H[14C][18O]2O- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
H[14C][18O]O[18O]- 7.229e-21 6.811e-21 -20.141 -20.167 -0.026
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026
[18O](0) 3.460e-17
O[18O] 3.453e-17 3.455e-17 -16.462 -16.462 0.000
[18O]2 3.444e-20 3.447e-20 -19.463 -19.463 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.48* -9.98 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.36* -124.22 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.11 -4.58 -1.47 [13C]O2
[13C]O[18O](g) -5.49* -7.28 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.55* -20.06 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.44* -134.30 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.19 -14.66 -1.47 [14C]O2
[14C]O[18O](g) -15.57* -17.36 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.17* -19.46 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.51* -8.02 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -5.63* 2.08 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -3.42* 4.78 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -8.31* -0.62 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.70* -8.00 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.49* -5.30 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.39* -10.70 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3
CaCO2[18O](s) -3.67* 4.04 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -6.36* 1.34 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -1.46* -9.94 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.40* -122.26 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.15 -2.62 -1.47 CO2
CO[18O](g) -3.53* -5.32 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.01* -39.16 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.17* -14.06 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.87* -16.76 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 3.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9973 permil
R(13C) 1.09925e-02 -16.788 permil
R(14C) 8.28108e-13 70.424 pmc
R(18O) H2O(l) 1.99517e-03 -5.0002 permil
R(18O) OH- 1.92121e-03 -41.887 permil
R(18O) H3O+ 2.04131e-03 18.007 permil
R(13C) CO2(aq) 1.09348e-02 -21.949 permil
R(14C) CO2(aq) 8.19422e-13 69.685 pmc
R(18O) CO2(aq) 2.07914e-03 36.873 permil
R(18O) HCO3- 1.99517e-03 -5.0002 permil
R(13C) HCO3- 1.10299e-02 -13.44 permil
R(14C) HCO3- 8.33742e-13 70.903 pmc
R(18O) CO3-2 1.99517e-03 -5.0002 permil
R(13C) CO3-2 1.10141e-02 -14.856 permil
R(14C) CO3-2 8.31350e-13 70.7 pmc
R(13C) CH4(aq) 1.09348e-02 -21.949 permil
R(14C) CH4(aq) 8.19422e-13 69.685 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.9759e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 5.391e-05 5.375e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.105e-01
C 4.904e-03 4.890e-03
Ca 1.504e-03 1.500e-03
----------------------------Description of solution----------------------------
pH = 6.503 Charge balance
pe = -1.122 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 4.428e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 3.009e-03
Total CO2 (mol/kg) = 4.904e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.293e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110126e+02
Total O = 5.540714e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028
OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.031
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.315e-22
CH4 4.315e-22 4.320e-22 -21.365 -21.365 0.000
C(4) 4.904e-03
HCO3- 2.915e-03 2.713e-03 -2.535 -2.566 -0.031
CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000
CaHCO3+ 4.104e-05 3.827e-05 -4.387 -4.417 -0.030
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000
HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
CaCO3 7.505e-07 7.513e-07 -6.125 -6.124 0.000
CO3-2 5.389e-07 4.047e-07 -6.269 -6.393 -0.124
CaHCO2[18O]+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHCO[18O]O+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031
C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000
Ca 1.504e-03
Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.121
CaHCO3+ 4.104e-05 3.827e-05 -4.387 -4.417 -0.030
CaCO3 7.505e-07 7.513e-07 -6.125 -6.124 0.000
CaH[13C]O3+ 4.526e-07 4.221e-07 -6.344 -6.375 -0.030
CaHCO2[18O]+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHCO[18O]O+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
CaHC[18O]O2+ 8.187e-08 7.635e-08 -7.087 -7.117 -0.030
Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000
CaCO2[18O] 4.492e-09 4.497e-09 -8.348 -8.347 0.000
H(0) 2.457e-14
H2 1.229e-14 1.230e-14 -13.911 -13.910 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.562 -64.561 0.000
O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000
[13C](-4) 4.719e-24
[13C]H4 4.719e-24 4.724e-24 -23.326 -23.326 0.000
[13C](4) 5.391e-05
H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031
[13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000
CaH[13C]O3+ 4.526e-07 4.221e-07 -6.344 -6.375 -0.030
[13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000
H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031
Ca[13C]O3 8.266e-09 8.275e-09 -8.083 -8.082 0.000
[13C]O3-2 5.935e-09 4.457e-09 -8.227 -8.351 -0.124
CaH[13C]O2[18O]+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
CaH[13C]O[18O]O+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
CaH[13C][18O]O2+ 9.031e-10 8.422e-10 -9.044 -9.075 -0.030
H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031
[13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000
[14C](-4) 3.536e-34
[14C]H4 3.536e-34 3.540e-34 -33.451 -33.451 0.000
[14C](4) 4.061e-15
H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031
[14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000
CaH[14C]O3+ 3.421e-17 3.191e-17 -16.466 -16.496 -0.030
[14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000
H[14C]O2[18O]- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
H[14C]O[18O]O- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
H[14C][18O]O2- 4.849e-18 4.514e-18 -17.314 -17.345 -0.031
Ca[14C]O3 6.239e-19 6.246e-19 -18.205 -18.204 0.000
[14C]O3-2 4.480e-19 3.364e-19 -18.349 -18.473 -0.124
CaH[14C]O2[18O]+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
CaH[14C]O[18O]O+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
CaH[14C][18O]O2+ 6.826e-20 6.366e-20 -19.166 -19.196 -0.030
H[14C]O[18O]2- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
H[14C][18O]2O- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
H[14C][18O]O[18O]- 9.674e-21 9.006e-21 -20.014 -20.045 -0.031
[14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000
HCO2[18O]- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HCO[18O]O- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
HC[18O]O2- 5.816e-06 5.414e-06 -5.235 -5.267 -0.031
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -66.961 -66.960 0.000
[18O]2 0.000e+00 0.000e+00 -69.962 -69.961 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.57* -10.08 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.47* -23.33 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.21 -4.68 -1.47 [13C]O2
[13C]O[18O](g) -5.59* -7.38 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.70* -20.20 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.59* -33.45 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.33 -14.80 -1.47 [14C]O2
[14C]O[18O](g) -15.72* -17.50 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.67* -69.96 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.61* -8.12 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -5.04* 2.67 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -2.83* 5.37 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -7.72* -0.03 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.16* -7.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.95* -4.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.85* -10.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3
CaCO2[18O](s) -3.08* 4.63 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -5.77* 1.93 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.87* -9.35 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.50* -21.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.25 -2.72 -1.47 CO2
CO[18O](g) -3.63* -5.42 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.76* -13.91 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.67* -64.56 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.37* -67.26 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 4.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 0.00e+00
Calcite 0.00e+00 0.00e+00 0.00e+00
CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00
CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00
Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9963 permil
R(13C) 1.10119e-02 -15.056 permil
R(14C) 7.52061e-13 63.957 pmc
R(18O) H2O(l) 1.99518e-03 -4.9985 permil
R(18O) OH- 1.92121e-03 -41.886 permil
R(18O) H3O+ 2.04131e-03 18.009 permil
R(13C) CO2(aq) 1.09420e-02 -21.306 permil
R(14C) CO2(aq) 7.42536e-13 63.147 pmc
R(18O) CO2(aq) 2.07914e-03 36.875 permil
R(18O) HCO3- 1.99518e-03 -4.9985 permil
R(13C) HCO3- 1.10372e-02 -12.791 permil
R(14C) HCO3- 7.55512e-13 64.25 pmc
R(18O) CO3-2 1.99518e-03 -4.9985 permil
R(13C) CO3-2 1.10214e-02 -14.208 permil
R(14C) CO3-2 7.53345e-13 64.066 pmc
R(13C) CH4(aq) 1.09420e-02 -21.306 permil
R(14C) CH4(aq) 7.42536e-13 63.147 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7687e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -9.3259e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 5.947e-05 5.929e-05
[14C] 4.061e-15 4.049e-15
[18O] 1.109e-01 1.106e-01
C 5.400e-03 5.384e-03
Ca 2.006e-03 2.000e-03
----------------------------Description of solution----------------------------
pH = 6.750 Charge balance
pe = -1.450 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 5.871e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.012e-03
Total CO2 (mol/kg) = 5.400e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540863e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.913e-07 1.778e-07 -6.718 -6.750 -0.032
OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.420e-21
CH4 1.420e-21 1.422e-21 -20.848 -20.847 0.001
C(4) 5.400e-03
HCO3- 3.868e-03 3.566e-03 -2.413 -2.448 -0.035
CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001
CaHCO3+ 6.934e-05 6.406e-05 -4.159 -4.193 -0.034
HCO2[18O]- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HCO[18O]O- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HC[18O]O2- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001
CaCO3 2.217e-06 2.220e-06 -5.654 -5.654 0.001
CO3-2 1.300e-06 9.387e-07 -5.886 -6.027 -0.141
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035
CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001
CO2[18O]-2 7.781e-09 5.619e-09 -8.109 -8.250 -0.141
C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001
Ca 2.006e-03
Ca+2 1.933e-03 1.408e-03 -2.714 -2.851 -0.138
CaHCO3+ 6.934e-05 6.406e-05 -4.159 -4.193 -0.034
CaCO3 2.217e-06 2.220e-06 -5.654 -5.654 0.001
CaH[13C]O3+ 7.653e-07 7.071e-07 -6.116 -6.151 -0.034
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001
CaCO2[18O] 1.327e-08 1.329e-08 -7.877 -7.877 0.001
H(0) 3.562e-14
H2 1.781e-14 1.784e-14 -13.749 -13.749 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.885 -64.884 0.001
O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001
[13C](-4) 1.554e-23
[13C]H4 1.554e-23 1.556e-23 -22.808 -22.808 0.001
[13C](4) 5.947e-05
H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035
[13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001
CaH[13C]O3+ 7.653e-07 7.071e-07 -6.116 -6.151 -0.034
H[13C]O2[18O]- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
H[13C]O[18O]O- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
H[13C][18O]O2- 8.518e-08 7.852e-08 -7.070 -7.105 -0.035
[13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001
Ca[13C]O3 2.444e-08 2.447e-08 -7.612 -7.611 0.001
[13C]O3-2 1.433e-08 1.035e-08 -7.844 -7.985 -0.141
CaH[13C]O2[18O]+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
CaH[13C]O[18O]O+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
CaH[13C][18O]O2+ 1.527e-09 1.411e-09 -8.816 -8.851 -0.034
H[13C]O[18O]2- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
H[13C][18O]2O- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
H[13C][18O]O[18O]- 1.699e-10 1.567e-10 -9.770 -9.805 -0.035
Ca[13C]O2[18O] 1.463e-10 1.465e-10 -9.835 -9.834 0.001
[13C]O2[18O]-2 8.576e-11 6.193e-11 -10.067 -10.208 -0.141
[13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001
[14C](-4) 1.055e-33
[14C]H4 1.055e-33 1.056e-33 -32.977 -32.976 0.001
[14C](4) 4.061e-15
H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035
[14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001
CaH[14C]O3+ 5.238e-17 4.840e-17 -16.281 -16.315 -0.034
H[14C]O2[18O]- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
H[14C]O[18O]O- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
H[14C][18O]O2- 5.831e-18 5.375e-18 -17.234 -17.270 -0.035
[14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001
Ca[14C]O3 1.670e-18 1.673e-18 -17.777 -17.777 0.001
[14C]O3-2 9.793e-19 7.072e-19 -18.009 -18.150 -0.141
CaH[14C]O2[18O]+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
CaH[14C]O[18O]O+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
CaH[14C][18O]O2+ 1.045e-19 9.657e-20 -18.981 -19.015 -0.034
H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035
Ca[14C]O2[18O] 9.997e-21 1.001e-20 -20.000 -20.000 0.001
[14C]O2[18O]-2 5.862e-21 4.233e-21 -20.232 -20.373 -0.141
[14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HCO[18O]O- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
HC[18O]O2- 7.717e-06 7.114e-06 -5.113 -5.148 -0.035
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001
CaHCO2[18O]+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHCO[18O]O+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
CaHC[18O]O2+ 1.383e-07 1.278e-07 -6.859 -6.893 -0.034
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.284 -67.283 0.001
[18O]2 0.000e+00 0.000e+00 -70.285 -70.284 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.70* -10.21 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.95* -22.81 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.34 -4.81 -1.47 [13C]O2
[13C]O[18O](g) -5.72* -7.51 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -18.87* -20.37 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.12* -32.98 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.50 -14.97 -1.47 [14C]O2
[14C]O[18O](g) -15.89* -17.67 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.99* -70.28 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.74* -8.24 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.57* 3.14 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -2.36* 5.84 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -7.25* 0.44 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.73* -7.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.52* -4.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.42* -9.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3
CaCO2[18O](s) -2.61* 5.10 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -5.30* 2.40 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.40* -8.88 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.99* -20.85 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.38 -2.84 -1.47 CO2
CO[18O](g) -3.76* -5.54 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.60* -13.75 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.99* -64.88 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.69* -67.58 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 5.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.63e-05
Calcite 5.54e-05 5.54e-05 9.83e-01
CaCO2[18O](s) 3.41e-07 3.41e-07 6.05e-03
CaCO[18O]2(s) 7.00e-10 7.00e-10 1.24e-05
CaC[18O]3(s) 4.79e-13 4.79e-13 8.50e-09
Ca[13C]O3(s) 6.13e-07 6.13e-07 1.09e-02
Ca[13C]O2[18O](s) 3.77e-09 3.77e-09 6.70e-05
Ca[13C]O[18O]2(s) 7.74e-12 7.74e-12 1.37e-07
Ca[13C][18O]3(s) 5.30e-15 5.30e-15 9.41e-11
Ca[14C]O3(s) 3.84e-17 3.84e-17 6.82e-13
Ca[14C]O2[18O](s) 2.36e-19 2.36e-19 4.20e-15
Ca[14C]O[18O]2(s) 4.85e-22 4.85e-22 8.62e-18
Ca[14C][18O]3(s) 3.32e-25 3.31e-25 5.90e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9955 permil
R(13C) 1.10276e-02 -13.648 permil
R(14C) 6.88761e-13 58.574 pmc
R(18O) H2O(l) 1.99518e-03 -4.997 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09487e-02 -20.706 permil
R(14C) CO2(aq) 6.78932e-13 57.738 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.997 permil
R(13C) HCO3- 1.10440e-02 -12.186 permil
R(14C) HCO3- 6.90796e-13 58.747 pmc
R(18O) CO3-2 1.99518e-03 -4.997 permil
R(13C) CO3-2 1.10281e-02 -13.604 permil
R(14C) CO3-2 6.88815e-13 58.578 pmc
R(13C) CH4(aq) 1.09487e-02 -20.706 permil
R(14C) CH4(aq) 6.78932e-13 57.738 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10658e-02 -10.23 permil
R(14C) Calcite 6.93536e-13 58.98 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7294e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.440e-05 6.422e-05
[14C] 4.023e-15 4.011e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.830 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.360e-20
CH4 1.360e-20 1.362e-20 -19.866 -19.866 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.936e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.936e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.097e-06 1.007e-06 -5.960 -5.997 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.857e-14
H2 3.428e-14 3.434e-14 -13.465 -13.464 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.454 -65.453 0.001
O[18O] 0.000e+00 0.000e+00 -67.853 -67.852 0.001
[13C](-4) 1.489e-22
[13C]H4 1.489e-22 1.492e-22 -21.827 -21.826 0.001
[13C](4) 6.440e-05
H[13C]O3- 5.194e-05 4.753e-05 -4.284 -4.323 -0.039
[13C]O2 1.091e-05 1.093e-05 -4.962 -4.962 0.001
CaH[13C]O3+ 1.097e-06 1.007e-06 -5.960 -5.997 -0.037
H[13C]O2[18O]- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
H[13C]O[18O]O- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
H[13C][18O]O2- 1.036e-07 9.483e-08 -6.984 -7.023 -0.039
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001
[13C]O[18O] 4.536e-08 4.543e-08 -7.343 -7.343 0.001
[13C]O3-2 3.087e-08 2.164e-08 -7.510 -7.665 -0.154
CaH[13C]O2[18O]+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
CaH[13C]O[18O]O+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
CaH[13C][18O]O2+ 2.189e-09 2.009e-09 -8.660 -8.697 -0.037
Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001
H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
H[13C][18O]2O- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.685 -9.723 -0.039
[13C]O2[18O]-2 1.848e-10 1.295e-10 -9.733 -9.888 -0.154
[14C](-4) 9.234e-33
[14C]H4 9.234e-33 9.249e-33 -32.035 -32.034 0.001
[14C](4) 4.023e-15
H[14C]O3- 3.249e-15 2.973e-15 -14.488 -14.527 -0.039
[14C]O2 6.764e-16 6.775e-16 -15.170 -15.169 0.001
CaH[14C]O3+ 6.863e-17 6.297e-17 -16.163 -16.201 -0.037
H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039
Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001
[14C]O[18O] 2.813e-18 2.817e-18 -17.551 -17.550 0.001
[14C]O3-2 1.928e-18 1.351e-18 -17.715 -17.869 -0.154
CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.863 -18.901 -0.037
Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001
H[14C]O[18O]2- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
H[14C][18O]2O- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
H[14C][18O]O[18O]- 1.293e-20 1.183e-20 -19.888 -19.927 -0.039
[14C]O2[18O]-2 1.154e-20 8.089e-21 -19.938 -20.092 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.853 -67.852 0.001
[18O]2 0.000e+00 0.000e+00 -70.854 -70.853 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.97* -21.83 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.07* -20.57 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.17* -32.03 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.70 -15.17 -1.47 [14C]O2
[14C]O[18O](g) -16.08* -17.87 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.56* -70.85 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.38* -6.67 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.17* -3.97 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.06* -9.37 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.01* -19.87 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.31* -13.46 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.56* -65.45 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.26* -68.15 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 6.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.56e-04
Calcite 5.47e-04 4.91e-04 9.83e-01
CaCO2[18O](s) 3.37e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.91e-09 6.21e-09 1.24e-05
CaC[18O]3(s) 4.73e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 6.06e-06 5.44e-06 1.09e-02
Ca[13C]O2[18O](s) 3.73e-08 3.35e-08 6.70e-05
Ca[13C]O[18O]2(s) 7.66e-11 6.88e-11 1.38e-07
Ca[13C][18O]3(s) 5.24e-14 4.71e-14 9.42e-11
Ca[14C]O3(s) 3.50e-16 3.11e-16 6.29e-13
Ca[14C]O2[18O](s) 2.15e-18 1.92e-18 3.87e-15
Ca[14C]O[18O]2(s) 4.42e-21 3.93e-21 7.94e-18
Ca[14C][18O]3(s) 3.02e-24 2.69e-24 5.44e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9954 permil
R(13C) 1.10383e-02 -12.693 permil
R(14C) 6.34987e-13 54.001 pmc
R(18O) H2O(l) 1.99518e-03 -4.9969 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09593e-02 -19.759 permil
R(14C) CO2(aq) 6.25925e-13 53.23 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9969 permil
R(13C) HCO3- 1.10546e-02 -11.231 permil
R(14C) HCO3- 6.36863e-13 54.16 pmc
R(18O) CO3-2 1.99518e-03 -4.9969 permil
R(13C) CO3-2 1.10388e-02 -12.65 permil
R(14C) CO3-2 6.35037e-13 54.005 pmc
R(13C) CH4(aq) 1.09593e-02 -19.759 permil
R(14C) CH4(aq) 6.25925e-13 53.23 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10765e-02 -9.2723 permil
R(14C) Calcite 6.39389e-13 54.375 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7258e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.447e-05 6.428e-05
[14C] 3.708e-15 3.698e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.818 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.076e-20
CH4 1.076e-20 1.077e-20 -19.968 -19.968 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.304e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.098e-06 1.008e-06 -5.959 -5.997 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.466e-14
H2 3.233e-14 3.238e-14 -13.490 -13.490 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.403 -65.402 0.001
O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001
[13C](-4) 1.179e-22
[13C]H4 1.179e-22 1.181e-22 -21.929 -21.928 0.001
[13C](4) 6.447e-05
H[13C]O3- 5.199e-05 4.757e-05 -4.284 -4.323 -0.039
[13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001
CaH[13C]O3+ 1.098e-06 1.008e-06 -5.959 -5.997 -0.037
H[13C]O2[18O]- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
H[13C]O[18O]O- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
H[13C][18O]O2- 1.037e-07 9.492e-08 -6.984 -7.023 -0.039
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001
[13C]O[18O] 4.540e-08 4.547e-08 -7.343 -7.342 0.001
[13C]O3-2 3.090e-08 2.166e-08 -7.510 -7.664 -0.154
CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037
Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001
H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039
[13C]O2[18O]-2 1.849e-10 1.296e-10 -9.733 -9.887 -0.154
[14C](-4) 6.733e-33
[14C]H4 6.733e-33 6.744e-33 -32.172 -32.171 0.001
[14C](4) 3.708e-15
H[14C]O3- 2.995e-15 2.741e-15 -14.524 -14.562 -0.039
[14C]O2 6.236e-16 6.246e-16 -15.205 -15.204 0.001
CaH[14C]O3+ 6.328e-17 5.805e-17 -16.199 -16.236 -0.037
H[14C]O2[18O]- 5.976e-18 5.468e-18 -17.224 -17.262 -0.039
H[14C]O[18O]O- 5.976e-18 5.468e-18 -17.224 -17.262 -0.039
H[14C][18O]O2- 5.976e-18 5.468e-18 -17.224 -17.262 -0.039
Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001
[14C]O[18O] 2.593e-18 2.597e-18 -17.586 -17.585 0.001
[14C]O3-2 1.777e-18 1.246e-18 -17.750 -17.905 -0.154
CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037
CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037
CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037
Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001
H[14C]O[18O]2- 1.192e-20 1.091e-20 -19.924 -19.962 -0.039
H[14C][18O]2O- 1.192e-20 1.091e-20 -19.924 -19.962 -0.039
H[14C][18O]O[18O]- 1.192e-20 1.091e-20 -19.924 -19.962 -0.039
[14C]O2[18O]-2 1.064e-20 7.457e-21 -19.973 -20.127 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001
[18O]2 0.000e+00 0.000e+00 -70.803 -70.802 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.07* -21.93 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.10* -20.60 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.31* -32.17 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.74 -15.20 -1.47 [14C]O2
[14C]O[18O](g) -16.12* -17.90 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.51* -70.80 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.41* -6.71 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.20* -4.01 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.10* -9.41 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.11* -19.97 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.34* -13.49 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.51* -65.40 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.21* -68.10 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 7.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.06e-03
Calcite 1.04e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 6.39e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.31e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 8.98e-12 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.15e-05 5.45e-06 1.09e-02
Ca[13C]O2[18O](s) 7.09e-08 3.36e-08 6.71e-05
Ca[13C]O[18O]2(s) 1.45e-10 6.89e-11 1.38e-07
Ca[13C][18O]3(s) 9.95e-14 4.72e-14 9.42e-11
Ca[14C]O3(s) 6.16e-16 2.66e-16 5.83e-13
Ca[14C]O2[18O](s) 3.79e-18 1.64e-18 3.59e-15
Ca[14C]O[18O]2(s) 7.78e-21 3.36e-21 7.37e-18
Ca[14C][18O]3(s) 5.33e-24 2.30e-24 5.04e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9952 permil
R(13C) 1.10474e-02 -11.877 permil
R(14C) 5.89001e-13 50.09 pmc
R(18O) H2O(l) 1.99518e-03 -4.9968 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09684e-02 -18.948 permil
R(14C) CO2(aq) 5.80596e-13 49.375 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9968 permil
R(13C) HCO3- 1.10638e-02 -10.413 permil
R(14C) HCO3- 5.90742e-13 50.238 pmc
R(18O) CO3-2 1.99518e-03 -4.9968 permil
R(13C) CO3-2 1.10479e-02 -11.833 permil
R(14C) CO3-2 5.89047e-13 50.094 pmc
R(13C) CH4(aq) 1.09684e-02 -18.948 permil
R(14C) CH4(aq) 5.80596e-13 49.375 pmc
R(18O) Calcite 2.05262e-03 23.649 permil
R(13C) Calcite 1.10857e-02 -8.4532 permil
R(14C) Calcite 5.93084e-13 50.437 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7528e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.3283e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.452e-05 6.433e-05
[14C] 3.440e-15 3.430e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.827 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.280e-20
CH4 1.280e-20 1.282e-20 -19.893 -19.892 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.753e-14
H2 3.376e-14 3.382e-14 -13.472 -13.471 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.441 -65.440 0.001
O[18O] 0.000e+00 0.000e+00 -67.840 -67.839 0.001
[13C](-4) 1.404e-22
[13C]H4 1.404e-22 1.406e-22 -21.853 -21.852 0.001
[13C](4) 6.452e-05
H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039
[13C]O2 1.093e-05 1.094e-05 -4.962 -4.961 0.001
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037
H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039
Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001
[13C]O[18O] 4.544e-08 4.551e-08 -7.343 -7.342 0.001
[13C]O3-2 3.092e-08 2.167e-08 -7.510 -7.664 -0.154
CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037
Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001
H[13C]O[18O]2- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039
H[13C][18O]2O- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039
H[13C][18O]O[18O]- 2.071e-10 1.895e-10 -9.684 -9.722 -0.039
[13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.154
[14C](-4) 7.430e-33
[14C]H4 7.430e-33 7.442e-33 -32.129 -32.128 0.001
[14C](4) 3.440e-15
H[14C]O3- 2.778e-15 2.542e-15 -14.556 -14.595 -0.039
[14C]O2 5.784e-16 5.794e-16 -15.238 -15.237 0.001
CaH[14C]O3+ 5.869e-17 5.385e-17 -16.231 -16.269 -0.037
H[14C]O2[18O]- 5.543e-18 5.072e-18 -17.256 -17.295 -0.039
H[14C]O[18O]O- 5.543e-18 5.072e-18 -17.256 -17.295 -0.039
H[14C][18O]O2- 5.543e-18 5.072e-18 -17.256 -17.295 -0.039
Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001
[14C]O[18O] 2.405e-18 2.409e-18 -17.619 -17.618 0.001
[14C]O3-2 1.649e-18 1.156e-18 -17.783 -17.937 -0.154
CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.931 -18.969 -0.037
CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.931 -18.969 -0.037
CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.931 -18.969 -0.037
Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001
H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039
H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039
H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039
[14C]O2[18O]-2 9.869e-21 6.917e-21 -20.006 -20.160 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.840 -67.839 0.001
[18O]2 0.000e+00 0.000e+00 -70.841 -70.840 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.99* -21.85 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.13* -20.64 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.27* -32.13 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.77 -15.24 -1.47 [14C]O2
[14C]O[18O](g) -16.15* -17.94 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.55* -70.84 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.44* -6.74 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.23* -4.04 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.13* -9.44 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.03* -19.89 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.32* -13.47 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.55* -65.44 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.25* -68.14 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 8.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.56e-03
Calcite 1.53e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 9.42e-06 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.93e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 1.32e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.70e-05 5.46e-06 1.09e-02
Ca[13C]O2[18O](s) 1.05e-07 3.36e-08 6.71e-05
Ca[13C]O[18O]2(s) 2.15e-10 6.90e-11 1.38e-07
Ca[13C][18O]3(s) 1.47e-13 4.72e-14 9.43e-11
Ca[14C]O3(s) 8.46e-16 2.30e-16 5.44e-13
Ca[14C]O2[18O](s) 5.21e-18 1.42e-18 3.35e-15
Ca[14C]O[18O]2(s) 1.07e-20 2.91e-21 6.87e-18
Ca[14C][18O]3(s) 7.32e-24 1.99e-24 4.70e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9951 permil
R(13C) 1.10553e-02 -11.171 permil
R(14C) 5.49226e-13 46.707 pmc
R(18O) H2O(l) 1.99518e-03 -4.9966 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09762e-02 -18.247 permil
R(14C) CO2(aq) 5.41388e-13 46.041 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9966 permil
R(13C) HCO3- 1.10717e-02 -9.7058 permil
R(14C) HCO3- 5.50849e-13 46.845 pmc
R(18O) CO3-2 1.99518e-03 -4.9966 permil
R(13C) CO3-2 1.10558e-02 -11.127 permil
R(14C) CO3-2 5.49269e-13 46.711 pmc
R(13C) CH4(aq) 1.09762e-02 -18.247 permil
R(14C) CH4(aq) 5.41388e-13 46.041 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.10936e-02 -7.7444 permil
R(14C) Calcite 5.53034e-13 47.031 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.677e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.3323e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.456e-05 6.438e-05
[14C] 3.208e-15 3.198e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.692 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.063e-21
CH4 1.063e-21 1.065e-21 -20.973 -20.973 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.979e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.625e-14
H2 1.813e-14 1.816e-14 -13.742 -13.741 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.901 -64.900 0.001
O[18O] 0.000e+00 0.000e+00 -67.300 -67.299 0.001
[13C](-4) 1.167e-23
[13C]H4 1.167e-23 1.169e-23 -22.933 -22.932 0.001
[13C](4) 6.456e-05
H[13C]O3- 5.207e-05 4.765e-05 -4.283 -4.322 -0.039
[13C]O2 1.093e-05 1.095e-05 -4.961 -4.960 0.001
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037
H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039
H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039
H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039
Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001
[13C]O[18O] 4.547e-08 4.554e-08 -7.342 -7.342 0.001
[13C]O3-2 3.095e-08 2.169e-08 -7.509 -7.664 -0.154
CaH[13C]O2[18O]+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
CaH[13C]O[18O]O+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
CaH[13C][18O]O2+ 2.195e-09 2.014e-09 -8.659 -8.696 -0.037
Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001
H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039
[13C]O2[18O]-2 1.852e-10 1.298e-10 -9.732 -9.887 -0.154
[14C](-4) 5.755e-34
[14C]H4 5.755e-34 5.765e-34 -33.240 -33.239 0.001
[14C](4) 3.208e-15
H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039
[14C]O2 5.393e-16 5.402e-16 -15.268 -15.267 0.001
CaH[14C]O3+ 5.473e-17 5.021e-17 -16.262 -16.299 -0.037
H[14C]O2[18O]- 5.169e-18 4.730e-18 -17.287 -17.325 -0.039
H[14C]O[18O]O- 5.169e-18 4.730e-18 -17.287 -17.325 -0.039
H[14C][18O]O2- 5.169e-18 4.730e-18 -17.287 -17.325 -0.039
Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001
[14C]O[18O] 2.243e-18 2.246e-18 -17.649 -17.649 0.001
[14C]O3-2 1.537e-18 1.078e-18 -17.813 -17.968 -0.154
CaH[14C]O2[18O]+ 1.092e-19 1.002e-19 -18.962 -18.999 -0.037
CaH[14C]O[18O]O+ 1.092e-19 1.002e-19 -18.962 -18.999 -0.037
CaH[14C][18O]O2+ 1.092e-19 1.002e-19 -18.962 -18.999 -0.037
Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001
H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039
H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039
H[14C][18O]O[18O]- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039
[14C]O2[18O]-2 9.202e-21 6.450e-21 -20.036 -20.190 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.300 -67.299 0.001
[18O]2 0.000e+00 0.000e+00 -70.301 -70.300 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.07* -22.93 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.16* -20.67 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.38* -33.24 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.80 -15.27 -1.47 [14C]O2
[14C]O[18O](g) -16.18* -17.97 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.01* -70.30 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.48* -6.77 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.26* -4.07 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.16* -9.47 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.11* -20.97 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.59* -13.74 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.01* -64.90 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.71* -67.60 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 9.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.06e-03
Calcite 2.02e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 1.24e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.55e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 1.75e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.24e-05 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 1.38e-07 3.37e-08 6.72e-05
Ca[13C]O[18O]2(s) 2.84e-10 6.91e-11 1.38e-07
Ca[13C][18O]3(s) 1.94e-13 4.73e-14 9.44e-11
Ca[14C]O3(s) 1.05e-15 2.01e-16 5.09e-13
Ca[14C]O2[18O](s) 6.45e-18 1.24e-18 3.14e-15
Ca[14C]O[18O]2(s) 1.32e-20 2.54e-21 6.44e-18
Ca[14C][18O]3(s) 9.06e-24 1.74e-24 4.40e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.995 permil
R(13C) 1.10622e-02 -10.554 permil
R(14C) 5.14484e-13 43.753 pmc
R(18O) H2O(l) 1.99518e-03 -4.9965 permil
R(18O) OH- 1.92121e-03 -41.884 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09830e-02 -17.634 permil
R(14C) CO2(aq) 5.07141e-13 43.128 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9965 permil
R(13C) HCO3- 1.10786e-02 -9.0877 permil
R(14C) HCO3- 5.16004e-13 43.882 pmc
R(18O) CO3-2 1.99518e-03 -4.9965 permil
R(13C) CO3-2 1.10627e-02 -10.51 permil
R(14C) CO3-2 5.14524e-13 43.756 pmc
R(13C) CH4(aq) 1.09830e-02 -17.634 permil
R(14C) CH4(aq) 5.07141e-13 43.128 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11005e-02 -7.125 permil
R(14C) Calcite 5.18050e-13 44.056 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6241e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.5099e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.460e-05 6.442e-05
[14C] 3.005e-15 2.996e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.661 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.959e-22
CH4 5.959e-22 5.968e-22 -21.225 -21.224 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.137e-14
H2 1.568e-14 1.571e-14 -13.805 -13.804 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.775 -64.774 0.001
O[18O] 0.000e+00 0.000e+00 -67.174 -67.173 0.001
[13C](-4) 6.544e-24
[13C]H4 6.544e-24 6.555e-24 -23.184 -23.183 0.001
[13C](4) 6.460e-05
H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039
[13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039
H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039
H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039
Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001
[13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001
[13C]O3-2 3.096e-08 2.170e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037
CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037
CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037
Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001
H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039
H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039
H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039
[13C]O2[18O]-2 1.853e-10 1.299e-10 -9.732 -9.886 -0.154
[14C](-4) 3.022e-34
[14C]H4 3.022e-34 3.027e-34 -33.520 -33.519 0.001
[14C](4) 3.005e-15
H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039
[14C]O2 5.052e-16 5.060e-16 -15.297 -15.296 0.001
CaH[14C]O3+ 5.127e-17 4.703e-17 -16.290 -16.328 -0.037
H[14C]O2[18O]- 4.842e-18 4.430e-18 -17.315 -17.354 -0.039
H[14C]O[18O]O- 4.842e-18 4.430e-18 -17.315 -17.354 -0.039
H[14C][18O]O2- 4.842e-18 4.430e-18 -17.315 -17.354 -0.039
Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001
[14C]O[18O] 2.101e-18 2.104e-18 -17.678 -17.677 0.001
[14C]O3-2 1.440e-18 1.009e-18 -17.842 -17.996 -0.154
CaH[14C]O2[18O]+ 1.023e-19 9.384e-20 -18.990 -19.028 -0.037
CaH[14C]O[18O]O+ 1.023e-19 9.384e-20 -18.990 -19.028 -0.037
CaH[14C][18O]O2+ 1.023e-19 9.384e-20 -18.990 -19.028 -0.037
Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001
H[14C]O[18O]2- 9.661e-21 8.840e-21 -20.015 -20.054 -0.039
H[14C][18O]2O- 9.661e-21 8.840e-21 -20.015 -20.054 -0.039
H[14C][18O]O[18O]- 9.661e-21 8.840e-21 -20.015 -20.054 -0.039
[14C]O2[18O]-2 8.620e-21 6.042e-21 -20.064 -20.219 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.143e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.174 -67.173 0.001
[18O]2 0.000e+00 0.000e+00 -70.175 -70.174 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.32* -23.18 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.19* -20.70 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.66* -33.52 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.83 -15.30 -1.47 [14C]O2
[14C]O[18O](g) -16.21* -18.00 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -67.88* -70.17 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.50* -6.80 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.29* -4.10 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.19* -9.50 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.36* -21.22 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.65* -13.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -61.88* -64.77 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.58* -67.47 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 10.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.56e-03
Calcite 2.51e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 1.55e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.18e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 2.17e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.79e-05 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 1.72e-07 3.37e-08 6.72e-05
Ca[13C]O[18O]2(s) 3.53e-10 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 2.41e-13 4.73e-14 9.44e-11
Ca[14C]O3(s) 1.22e-15 1.77e-16 4.79e-13
Ca[14C]O2[18O](s) 7.54e-18 1.09e-18 2.95e-15
Ca[14C]O[18O]2(s) 1.55e-20 2.24e-21 6.05e-18
Ca[14C][18O]3(s) 1.06e-23 1.53e-24 4.14e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9948 permil
R(13C) 1.10683e-02 -10.01 permil
R(14C) 4.83875e-13 41.15 pmc
R(18O) H2O(l) 1.99518e-03 -4.9964 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.011 permil
R(13C) CO2(aq) 1.09891e-02 -17.094 permil
R(14C) CO2(aq) 4.76969e-13 40.563 pmc
R(18O) CO2(aq) 2.07915e-03 36.877 permil
R(18O) HCO3- 1.99518e-03 -4.9964 permil
R(13C) HCO3- 1.10847e-02 -8.5429 permil
R(14C) HCO3- 4.85305e-13 41.271 pmc
R(18O) CO3-2 1.99518e-03 -4.9964 permil
R(13C) CO3-2 1.10688e-02 -9.9657 permil
R(14C) CO3-2 4.83913e-13 41.153 pmc
R(13C) CH4(aq) 1.09891e-02 -17.094 permil
R(14C) CH4(aq) 4.76969e-13 40.563 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11066e-02 -6.5792 permil
R(14C) Calcite 4.87229e-13 41.435 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6939e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.9873e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.464e-05 6.445e-05
[14C] 2.826e-15 2.818e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.811 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 9.555e-21
CH4 9.555e-21 9.571e-21 -20.020 -20.019 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.277e-14
H2 3.139e-14 3.144e-14 -13.503 -13.503 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.377 -65.377 0.001
O[18O] 0.000e+00 0.000e+00 -67.776 -67.776 0.001
[13C](-4) 1.050e-22
[13C]H4 1.050e-22 1.052e-22 -21.979 -21.978 0.001
[13C](4) 6.464e-05
H[13C]O3- 5.213e-05 4.770e-05 -4.283 -4.321 -0.039
[13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037
H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039
H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039
H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039
Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001
[13C]O[18O] 4.552e-08 4.560e-08 -7.342 -7.341 0.001
[13C]O3-2 3.098e-08 2.172e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.197e-09 2.016e-09 -8.658 -8.696 -0.037
CaH[13C]O[18O]O+ 2.197e-09 2.016e-09 -8.658 -8.696 -0.037
CaH[13C][18O]O2+ 2.197e-09 2.016e-09 -8.658 -8.696 -0.037
Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001
H[13C]O[18O]2- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039
H[13C][18O]2O- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039
H[13C][18O]O[18O]- 2.075e-10 1.899e-10 -9.683 -9.722 -0.039
[13C]O2[18O]-2 1.854e-10 1.300e-10 -9.732 -9.886 -0.154
[14C](-4) 4.558e-33
[14C]H4 4.558e-33 4.565e-33 -32.341 -32.341 0.001
[14C](4) 2.826e-15
H[14C]O3- 2.282e-15 2.088e-15 -14.642 -14.680 -0.039
[14C]O2 4.752e-16 4.759e-16 -15.323 -15.322 0.001
CaH[14C]O3+ 4.822e-17 4.424e-17 -16.317 -16.354 -0.037
H[14C]O2[18O]- 4.554e-18 4.167e-18 -17.342 -17.380 -0.039
H[14C]O[18O]O- 4.554e-18 4.167e-18 -17.342 -17.380 -0.039
H[14C][18O]O2- 4.554e-18 4.167e-18 -17.342 -17.380 -0.039
Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001
[14C]O[18O] 1.976e-18 1.979e-18 -17.704 -17.704 0.001
[14C]O3-2 1.354e-18 9.494e-19 -17.868 -18.023 -0.154
CaH[14C]O2[18O]+ 9.620e-20 8.826e-20 -19.017 -19.054 -0.037
CaH[14C]O[18O]O+ 9.620e-20 8.826e-20 -19.017 -19.054 -0.037
CaH[14C][18O]O2+ 9.620e-20 8.826e-20 -19.017 -19.054 -0.037
Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001
H[14C]O[18O]2- 9.086e-21 8.314e-21 -20.042 -20.080 -0.039
H[14C][18O]2O- 9.086e-21 8.314e-21 -20.042 -20.080 -0.039
H[14C][18O]O[18O]- 9.086e-21 8.314e-21 -20.042 -20.080 -0.039
[14C]O2[18O]-2 8.107e-21 5.682e-21 -20.091 -20.245 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.776 -67.776 0.001
[18O]2 0.000e+00 0.000e+00 -70.777 -70.777 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -19.12* -21.98 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.22* -20.72 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.48* -32.34 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.85 -15.32 -1.47 [14C]O2
[14C]O[18O](g) -16.24* -18.02 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.49* -70.78 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.53* -6.83 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.32* -4.13 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.22* -9.53 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -17.16* -20.02 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.35* -13.50 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.48* -65.38 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.18* -68.08 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 11.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.06e-03
Calcite 3.00e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 1.85e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.80e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 2.60e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.34e-05 5.47e-06 1.09e-02
Ca[13C]O2[18O](s) 2.06e-07 3.37e-08 6.73e-05
Ca[13C]O[18O]2(s) 4.22e-10 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 2.89e-13 4.73e-14 9.45e-11
Ca[14C]O3(s) 1.38e-15 1.57e-16 4.52e-13
Ca[14C]O2[18O](s) 8.51e-18 9.68e-19 2.78e-15
Ca[14C]O[18O]2(s) 1.75e-20 1.99e-21 5.71e-18
Ca[14C][18O]3(s) 1.19e-23 1.36e-24 3.91e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9947 permil
R(13C) 1.10737e-02 -9.5267 permil
R(14C) 4.56704e-13 38.839 pmc
R(18O) H2O(l) 1.99518e-03 -4.9962 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(13C) CO2(aq) 1.09944e-02 -16.615 permil
R(14C) CO2(aq) 4.50186e-13 38.285 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9962 permil
R(13C) HCO3- 1.10901e-02 -8.0592 permil
R(14C) HCO3- 4.58053e-13 38.954 pmc
R(18O) CO3-2 1.99518e-03 -4.9962 permil
R(13C) CO3-2 1.10742e-02 -9.4827 permil
R(14C) CO3-2 4.56739e-13 38.842 pmc
R(13C) CH4(aq) 1.09944e-02 -16.615 permil
R(14C) CH4(aq) 0.00000e+00 0 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11121e-02 -6.0945 permil
R(14C) Calcite 4.59870e-13 39.108 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6963e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0
Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.467e-05 6.448e-05
[14C] 2.667e-15 2.659e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -0.739 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.515e-29
CH4 2.515e-29 2.519e-29 -28.599 -28.599 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.496e-16
H2 2.248e-16 2.252e-16 -15.648 -15.647 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.088 -61.087 0.001
O[18O] 0.000e+00 0.000e+00 -63.487 -63.486 0.001
[13C](-4) 2.765e-31
[13C]H4 2.765e-31 2.770e-31 -30.558 -30.558 0.001
[13C](4) 6.467e-05
H[13C]O3- 5.216e-05 4.772e-05 -4.283 -4.321 -0.039
[13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039
Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001
[13C]O[18O] 4.554e-08 4.562e-08 -7.342 -7.341 0.001
[13C]O3-2 3.100e-08 2.173e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
CaH[13C]O[18O]O+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
CaH[13C][18O]O2+ 2.198e-09 2.017e-09 -8.658 -8.695 -0.037
Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001
H[13C]O[18O]2- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
H[13C][18O]2O- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
H[13C][18O]O[18O]- 2.076e-10 1.900e-10 -9.683 -9.721 -0.039
[13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -40.946 -40.945 0.001
[14C](4) 2.667e-15
H[14C]O3- 2.154e-15 1.971e-15 -14.667 -14.705 -0.039
[14C]O2 4.485e-16 4.492e-16 -15.348 -15.348 0.001
CaH[14C]O3+ 4.551e-17 4.175e-17 -16.342 -16.379 -0.037
H[14C]O2[18O]- 4.298e-18 3.933e-18 -17.367 -17.405 -0.039
H[14C]O[18O]O- 4.298e-18 3.933e-18 -17.367 -17.405 -0.039
H[14C][18O]O2- 4.298e-18 3.933e-18 -17.367 -17.405 -0.039
Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001
[14C]O[18O] 1.865e-18 1.868e-18 -17.729 -17.729 0.001
[14C]O3-2 1.278e-18 8.960e-19 -17.893 -18.048 -0.154
CaH[14C]O2[18O]+ 9.080e-20 8.330e-20 -19.042 -19.079 -0.037
CaH[14C]O[18O]O+ 9.080e-20 8.330e-20 -19.042 -19.079 -0.037
CaH[14C][18O]O2+ 9.080e-20 8.330e-20 -19.042 -19.079 -0.037
Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001
H[14C]O[18O]2- 8.576e-21 7.847e-21 -20.067 -20.105 -0.039
H[14C][18O]2O- 8.576e-21 7.847e-21 -20.067 -20.105 -0.039
H[14C][18O]O[18O]- 8.576e-21 7.847e-21 -20.067 -20.105 -0.039
[14C]O2[18O]-2 7.652e-21 5.363e-21 -20.116 -20.271 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -63.487 -63.486 0.001
[18O]2 0.000e+00 0.000e+00 -66.488 -66.487 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -27.70* -30.56 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.24* -20.75 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -38.09* -40.95 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.88 -15.35 -1.47 [14C]O2
[14C]O[18O](g) -16.26* -18.05 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -64.20* -66.49 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.56* -6.85 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.34* -4.15 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.24* -9.55 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -25.74* -28.60 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -12.50* -15.65 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -58.19* -61.09 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -60.89* -63.79 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 12.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.56e-03
Calcite 3.50e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 2.15e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.42e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 3.02e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.89e-05 5.48e-06 1.09e-02
Ca[13C]O2[18O](s) 2.39e-07 3.37e-08 6.73e-05
Ca[13C]O[18O]2(s) 4.91e-10 6.92e-11 1.38e-07
Ca[13C][18O]3(s) 3.36e-13 4.74e-14 9.45e-11
Ca[14C]O3(s) 1.52e-15 1.41e-16 4.28e-13
Ca[14C]O2[18O](s) 9.37e-18 8.65e-19 2.64e-15
Ca[14C]O[18O]2(s) 1.92e-20 1.78e-21 5.41e-18
Ca[14C][18O]3(s) 1.32e-23 1.22e-24 3.70e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99518e-03 -4.9946 permil
R(13C) 1.10785e-02 -9.0949 permil
R(14C) 4.32422e-13 36.774 pmc
R(18O) H2O(l) 1.99518e-03 -4.9961 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(13C) CO2(aq) 1.09992e-02 -16.186 permil
R(14C) CO2(aq) 4.26251e-13 36.249 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9961 permil
R(13C) HCO3- 1.10949e-02 -7.6268 permil
R(14C) HCO3- 4.33700e-13 36.883 pmc
R(18O) CO3-2 1.99518e-03 -4.9961 permil
R(13C) CO3-2 1.10790e-02 -9.0509 permil
R(14C) CO3-2 4.32456e-13 36.777 pmc
R(13C) CH4(aq) 1.09992e-02 -16.186 permil
R(14C) CH4(aq) 4.26251e-13 36.249 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11169e-02 -5.6612 permil
R(14C) Calcite 4.35419e-13 37.029 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5272e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.470e-05 6.451e-05
[14C] 2.525e-15 2.518e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.853 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.873e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 2.070e-20
CH4 2.070e-20 2.073e-20 -19.684 -19.683 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.615e-14
H2 3.808e-14 3.814e-14 -13.419 -13.419 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.545 -65.545 0.001
O[18O] 0.000e+00 0.000e+00 -67.944 -67.944 0.001
[13C](-4) 2.276e-22
[13C]H4 2.276e-22 2.280e-22 -21.643 -21.642 0.001
[13C](4) 6.470e-05
H[13C]O3- 5.218e-05 4.775e-05 -4.282 -4.321 -0.039
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037
H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.983 -7.021 -0.039
H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.983 -7.021 -0.039
H[13C][18O]O2- 1.041e-07 9.526e-08 -6.983 -7.021 -0.039
Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001
[13C]O[18O] 4.556e-08 4.564e-08 -7.341 -7.341 0.001
[13C]O3-2 3.101e-08 2.174e-08 -7.509 -7.663 -0.154
CaH[13C]O2[18O]+ 2.199e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C]O[18O]O+ 2.199e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C][18O]O2+ 2.199e-09 2.018e-09 -8.658 -8.695 -0.037
Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039
H[13C][18O]2O- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039
H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.683 -9.721 -0.039
[13C]O2[18O]-2 1.856e-10 1.301e-10 -9.731 -9.886 -0.154
[14C](-4) 8.822e-33
[14C]H4 8.822e-33 8.836e-33 -32.054 -32.054 0.001
[14C](4) 2.525e-15
H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039
[14C]O2 4.246e-16 4.253e-16 -15.372 -15.371 0.001
CaH[14C]O3+ 4.309e-17 3.953e-17 -16.366 -16.403 -0.037
H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039
H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039
H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039
Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001
[14C]O[18O] 1.766e-18 1.769e-18 -17.753 -17.752 0.001
[14C]O3-2 1.210e-18 8.484e-19 -17.917 -18.071 -0.154
CaH[14C]O2[18O]+ 8.597e-20 7.887e-20 -19.066 -19.103 -0.037
CaH[14C]O[18O]O+ 8.597e-20 7.887e-20 -19.066 -19.103 -0.037
CaH[14C][18O]O2+ 8.597e-20 7.887e-20 -19.066 -19.103 -0.037
Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001
H[14C]O[18O]2- 8.120e-21 7.429e-21 -20.090 -20.129 -0.039
H[14C][18O]2O- 8.120e-21 7.429e-21 -20.090 -20.129 -0.039
H[14C][18O]O[18O]- 8.120e-21 7.429e-21 -20.090 -20.129 -0.039
[14C]O2[18O]-2 7.245e-21 5.078e-21 -20.140 -20.294 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.944 -67.944 0.001
[18O]2 0.000e+00 0.000e+00 -70.945 -70.945 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.78* -21.64 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.27* -20.77 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.19* -32.05 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.90 -15.37 -1.47 [14C]O2
[14C]O[18O](g) -16.28* -18.07 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.65* -70.94 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.58* -6.88 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.37* -4.18 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.27* -9.58 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.82* -19.68 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.27* -13.42 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.65* -65.54 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.35* -68.24 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 13.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.06e-03
Calcite 3.99e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 2.46e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.04e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 3.45e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.43e-05 5.48e-06 1.09e-02
Ca[13C]O2[18O](s) 2.73e-07 3.38e-08 6.73e-05
Ca[13C]O[18O]2(s) 5.60e-10 6.93e-11 1.38e-07
Ca[13C][18O]3(s) 3.83e-13 4.74e-14 9.45e-11
Ca[14C]O3(s) 1.65e-15 1.26e-16 4.06e-13
Ca[14C]O2[18O](s) 1.02e-17 7.78e-19 2.50e-15
Ca[14C]O[18O]2(s) 2.08e-20 1.60e-21 5.14e-18
Ca[14C][18O]3(s) 1.43e-23 1.09e-24 3.51e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9944 permil
R(13C) 1.10829e-02 -8.7067 permil
R(14C) 4.10592e-13 34.918 pmc
R(18O) H2O(l) 1.99518e-03 -4.9959 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9959 permil
R(13C) CO2(aq) 1.10035e-02 -15.8 permil
R(14C) CO2(aq) 4.04732e-13 34.419 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9959 permil
R(13C) HCO3- 1.10993e-02 -7.238 permil
R(14C) HCO3- 4.11805e-13 35.021 pmc
R(18O) CO3-2 1.99518e-03 -4.9959 permil
R(13C) CO3-2 1.10833e-02 -8.6627 permil
R(14C) CO3-2 4.10624e-13 34.92 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11213e-02 -5.2717 permil
R(14C) Calcite 4.13438e-13 35.16 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8026e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.472e-05 6.453e-05
[14C] 2.398e-15 2.391e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.053 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.872e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 16
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.934 -122.934 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.958 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.173e-39
H2 5.863e-40 5.872e-40 -39.232 -39.231 0.001
O(0) 2.414e-14
O2 1.202e-14 1.204e-14 -13.920 -13.919 0.001
O[18O] 4.797e-17 4.804e-17 -16.319 -16.318 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.893 -124.892 0.001
[13C](4) 6.472e-05
H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.958 -5.995 -0.037
H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001
[13C]O3-2 3.102e-08 2.174e-08 -7.508 -7.663 -0.154
CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037
Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.327 -135.327 0.001
[14C](4) 2.398e-15
H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039
[14C]O2 4.032e-16 4.039e-16 -15.394 -15.394 0.001
CaH[14C]O3+ 4.091e-17 3.754e-17 -16.388 -16.426 -0.037
H[14C]O2[18O]- 3.864e-18 3.536e-18 -17.413 -17.452 -0.039
H[14C]O[18O]O- 3.864e-18 3.536e-18 -17.413 -17.452 -0.039
H[14C][18O]O2- 3.864e-18 3.536e-18 -17.413 -17.452 -0.039
Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001
[14C]O[18O] 1.677e-18 1.679e-18 -17.776 -17.775 0.001
[14C]O3-2 1.149e-18 8.056e-19 -17.940 -18.094 -0.154
CaH[14C]O2[18O]+ 8.163e-20 7.489e-20 -19.088 -19.126 -0.037
CaH[14C]O[18O]O+ 8.163e-20 7.489e-20 -19.088 -19.126 -0.037
CaH[14C][18O]O2+ 8.163e-20 7.489e-20 -19.088 -19.126 -0.037
Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001
H[14C]O[18O]2- 7.710e-21 7.054e-21 -20.113 -20.152 -0.039
H[14C][18O]2O- 7.710e-21 7.054e-21 -20.113 -20.152 -0.039
H[14C][18O]O[18O]- 7.710e-21 7.054e-21 -20.113 -20.152 -0.039
[14C]O2[18O]-2 6.879e-21 4.822e-21 -20.162 -20.317 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 4.806e-17
O[18O] 4.797e-17 4.804e-17 -16.319 -16.318 0.001
[18O]2 4.785e-20 4.793e-20 -19.320 -19.319 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.03* -124.89 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.29* -20.79 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.47* -135.33 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.93 -15.39 -1.47 [14C]O2
[14C]O[18O](g) -16.31* -18.09 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.03* -19.32 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.53 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.23 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.83 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.60* -6.90 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.39* -4.20 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.29* -9.60 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.07* -122.93 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.08* -39.23 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.03* -13.92 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.73* -16.62 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 14.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.56e-03
Calcite 4.48e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 2.76e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.66e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 3.87e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.98e-05 5.48e-06 1.09e-02
Ca[13C]O2[18O](s) 3.07e-07 3.38e-08 6.73e-05
Ca[13C]O[18O]2(s) 6.30e-10 6.93e-11 1.38e-07
Ca[13C][18O]3(s) 4.31e-13 4.74e-14 9.46e-11
Ca[14C]O3(s) 1.76e-15 1.14e-16 3.87e-13
Ca[14C]O2[18O](s) 1.09e-17 7.03e-19 2.38e-15
Ca[14C]O[18O]2(s) 2.23e-20 1.44e-21 4.89e-18
Ca[14C][18O]3(s) 1.52e-23 9.88e-25 3.35e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9943 permil
R(13C) 1.10868e-02 -8.3557 permil
R(14C) 3.90860e-13 33.24 pmc
R(18O) H2O(l) 1.99518e-03 -4.9958 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9958 permil
R(13C) CO2(aq) 1.10074e-02 -15.452 permil
R(14C) CO2(aq) 3.85282e-13 32.765 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9958 permil
R(13C) HCO3- 1.11032e-02 -6.8864 permil
R(14C) HCO3- 3.92014e-13 33.338 pmc
R(18O) CO3-2 1.99518e-03 -4.9958 permil
R(13C) CO3-2 1.10873e-02 -8.3116 permil
R(14C) CO3-2 3.90890e-13 33.242 pmc
R(18O) Calcite 2.05262e-03 23.65 permil
R(13C) Calcite 1.11252e-02 -4.9194 permil
R(14C) Calcite 3.93569e-13 33.47 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5588e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.475e-05 6.456e-05
[14C] 2.283e-15 2.276e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.124 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.501 -123.500 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.464e-40
H2 4.232e-40 4.239e-40 -39.373 -39.373 0.001
O(0) 4.632e-14
O2 2.307e-14 2.311e-14 -13.637 -13.636 0.001
O[18O] 9.206e-17 9.221e-17 -16.036 -16.035 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.459 -125.458 0.001
[13C](4) 6.475e-05
H[13C]O3- 5.222e-05 4.778e-05 -4.282 -4.321 -0.039
[13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001
[13C]O3-2 3.103e-08 2.175e-08 -7.508 -7.663 -0.154
CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037
Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.857e-10 1.302e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.915 -135.914 0.001
[14C](4) 2.283e-15
H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039
[14C]O2 3.838e-16 3.844e-16 -15.416 -15.415 0.001
CaH[14C]O3+ 3.895e-17 3.573e-17 -16.410 -16.447 -0.037
H[14C]O2[18O]- 3.678e-18 3.366e-18 -17.434 -17.473 -0.039
H[14C]O[18O]O- 3.678e-18 3.366e-18 -17.434 -17.473 -0.039
H[14C][18O]O2- 3.678e-18 3.366e-18 -17.434 -17.473 -0.039
Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001
[14C]O[18O] 1.596e-18 1.599e-18 -17.797 -17.796 0.001
[14C]O3-2 1.094e-18 7.669e-19 -17.961 -18.115 -0.154
CaH[14C]O2[18O]+ 7.771e-20 7.129e-20 -19.110 -19.147 -0.037
CaH[14C]O[18O]O+ 7.771e-20 7.129e-20 -19.110 -19.147 -0.037
CaH[14C][18O]O2+ 7.771e-20 7.129e-20 -19.110 -19.147 -0.037
Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001
H[14C]O[18O]2- 7.339e-21 6.715e-21 -20.134 -20.173 -0.039
H[14C][18O]2O- 7.339e-21 6.715e-21 -20.134 -20.173 -0.039
H[14C][18O]O[18O]- 7.339e-21 6.715e-21 -20.134 -20.173 -0.039
[14C]O2[18O]-2 6.549e-21 4.590e-21 -20.184 -20.338 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 9.224e-17
O[18O] 9.206e-17 9.221e-17 -16.036 -16.035 0.001
[18O]2 9.183e-20 9.198e-20 -19.037 -19.036 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.60* -125.46 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.31* -20.82 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.05* -135.91 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.95 -15.42 -1.47 [14C]O2
[14C]O[18O](g) -16.33* -18.12 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.75* -19.04 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.62* -6.92 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.41* -4.22 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.31* -9.62 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.64* -123.50 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.22* -39.37 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.74* -13.64 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.44* -16.34 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 15.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.06e-03
Calcite 4.97e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 3.06e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.28e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 4.30e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.53e-05 5.49e-06 1.09e-02
Ca[13C]O2[18O](s) 3.41e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 6.99e-10 6.93e-11 1.38e-07
Ca[13C][18O]3(s) 4.78e-13 4.74e-14 9.46e-11
Ca[14C]O3(s) 1.87e-15 1.04e-16 3.69e-13
Ca[14C]O2[18O](s) 1.15e-17 6.39e-19 2.27e-15
Ca[14C]O[18O]2(s) 2.36e-20 1.31e-21 4.67e-18
Ca[14C][18O]3(s) 1.61e-23 8.97e-25 3.19e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9941 permil
R(13C) 1.10903e-02 -8.0368 permil
R(14C) 3.72937e-13 31.715 pmc
R(18O) H2O(l) 1.99518e-03 -4.9957 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9957 permil
R(13C) CO2(aq) 1.10110e-02 -15.135 permil
R(14C) CO2(aq) 3.67615e-13 31.263 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9957 permil
R(13C) HCO3- 1.11068e-02 -6.5671 permil
R(14C) HCO3- 3.74039e-13 31.809 pmc
R(18O) CO3-2 1.99518e-03 -4.9957 permil
R(13C) CO3-2 1.10908e-02 -7.9928 permil
R(14C) CO3-2 3.72966e-13 31.718 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11288e-02 -4.5994 permil
R(14C) Calcite 3.75522e-13 31.935 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6398e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.477e-05 6.458e-05
[14C] 2.178e-15 2.172e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.980 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.350 -122.349 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.641e-39
H2 8.207e-40 8.220e-40 -39.086 -39.085 0.001
O(0) 1.232e-14
O2 6.134e-15 6.144e-15 -14.212 -14.212 0.001
O[18O] 2.448e-17 2.452e-17 -16.611 -16.611 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.308 -124.308 0.001
[13C](4) 6.477e-05
H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037
H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001
[13C]O3-2 3.104e-08 2.176e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.079e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.079e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.079e-10 1.903e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.785 -134.784 0.001
[14C](4) 2.178e-15
H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039
[14C]O2 3.662e-16 3.668e-16 -15.436 -15.436 0.001
CaH[14C]O3+ 3.716e-17 3.409e-17 -16.430 -16.467 -0.037
H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039
H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039
H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039
Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001
[14C]O[18O] 1.523e-18 1.525e-18 -17.817 -17.817 0.001
[14C]O3-2 1.044e-18 7.317e-19 -17.981 -18.136 -0.154
CaH[14C]O2[18O]+ 7.414e-20 6.802e-20 -19.130 -19.167 -0.037
CaH[14C]O[18O]O+ 7.414e-20 6.802e-20 -19.130 -19.167 -0.037
CaH[14C][18O]O2+ 7.414e-20 6.802e-20 -19.130 -19.167 -0.037
Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001
H[14C]O[18O]2- 7.003e-21 6.407e-21 -20.155 -20.193 -0.039
H[14C][18O]2O- 7.003e-21 6.407e-21 -20.155 -20.193 -0.039
H[14C][18O]O[18O]- 7.003e-21 6.407e-21 -20.155 -20.193 -0.039
[14C]O2[18O]-2 6.248e-21 4.380e-21 -20.204 -20.359 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 2.453e-17
O[18O] 2.448e-17 2.452e-17 -16.611 -16.611 0.001
[18O]2 2.442e-20 2.446e-20 -19.612 -19.612 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.45* -124.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.33* -20.84 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.92* -134.78 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.97 -15.44 -1.47 [14C]O2
[14C]O[18O](g) -16.35* -18.14 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.32* -19.61 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.64* -6.94 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.43* -4.24 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.33* -9.64 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.49* -122.35 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.94* -39.09 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.32* -14.21 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.02* -16.91 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 16.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 5.56e-03
Calcite 5.46e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 3.36e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 6.90e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 4.72e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 6.08e-05 5.49e-06 1.09e-02
Ca[13C]O2[18O](s) 3.74e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 7.68e-10 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 5.26e-13 4.75e-14 9.46e-11
Ca[14C]O3(s) 1.96e-15 9.46e-17 3.53e-13
Ca[14C]O2[18O](s) 1.21e-17 5.83e-19 2.17e-15
Ca[14C]O[18O]2(s) 2.48e-20 1.20e-21 4.46e-18
Ca[14C][18O]3(s) 1.70e-23 8.18e-25 3.05e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.994 permil
R(13C) 1.10936e-02 -7.7458 permil
R(14C) 3.56586e-13 30.325 pmc
R(18O) H2O(l) 1.99518e-03 -4.9955 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9955 permil
R(13C) CO2(aq) 1.10142e-02 -14.846 permil
R(14C) CO2(aq) 3.51497e-13 29.892 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9955 permil
R(13C) HCO3- 1.11100e-02 -6.2757 permil
R(14C) HCO3- 3.57640e-13 30.414 pmc
R(18O) CO3-2 1.99518e-03 -4.9955 permil
R(13C) CO3-2 1.10941e-02 -7.7018 permil
R(14C) CO3-2 3.56614e-13 30.327 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11320e-02 -4.3075 permil
R(14C) Calcite 3.59058e-13 30.535 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6155e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.479e-05 6.460e-05
[14C] 2.082e-15 2.076e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.985 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.390 -122.390 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.604e-39
H2 8.019e-40 8.032e-40 -39.096 -39.095 0.001
O(0) 1.290e-14
O2 6.425e-15 6.436e-15 -14.192 -14.191 0.001
O[18O] 2.564e-17 2.568e-17 -16.591 -16.590 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.348 -124.348 0.001
[13C](4) 6.479e-05
H[13C]O3- 5.225e-05 4.781e-05 -4.282 -4.320 -0.039
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037
H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039
H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039
H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.563e-08 4.570e-08 -7.341 -7.340 0.001
[13C]O3-2 3.105e-08 2.176e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037
Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001
H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039
[13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -134.844 -134.844 0.001
[14C](4) 2.082e-15
H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039
[14C]O2 3.502e-16 3.507e-16 -15.456 -15.455 0.001
CaH[14C]O3+ 3.553e-17 3.260e-17 -16.449 -16.487 -0.037
H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039
H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039
H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039
Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001
[14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001
[14C]O3-2 9.981e-19 6.996e-19 -18.001 -18.155 -0.154
CaH[14C]O2[18O]+ 7.089e-20 6.504e-20 -19.149 -19.187 -0.037
CaH[14C]O[18O]O+ 7.089e-20 6.504e-20 -19.149 -19.187 -0.037
CaH[14C][18O]O2+ 7.089e-20 6.504e-20 -19.149 -19.187 -0.037
Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001
H[14C]O[18O]2- 6.696e-21 6.126e-21 -20.174 -20.213 -0.039
H[14C][18O]2O- 6.696e-21 6.126e-21 -20.174 -20.213 -0.039
H[14C][18O]O[18O]- 6.696e-21 6.126e-21 -20.174 -20.213 -0.039
[14C]O2[18O]-2 5.974e-21 4.188e-21 -20.224 -20.378 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 2.569e-17
O[18O] 2.564e-17 2.568e-17 -16.591 -16.590 0.001
[18O]2 2.558e-20 2.562e-20 -19.592 -19.591 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -121.49* -124.35 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.35* -20.86 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -131.98* -134.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -13.99 -15.46 -1.47 [14C]O2
[14C]O[18O](g) -16.37* -18.16 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.30* -19.59 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.66* -6.96 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.45* -4.26 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.35* -9.66 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -119.53* -122.39 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -35.95* -39.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.30* -14.19 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -14.00* -16.89 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 17.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 6.06e-03
Calcite 5.95e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 3.67e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 7.52e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 5.15e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 6.63e-05 5.49e-06 1.09e-02
Ca[13C]O2[18O](s) 4.08e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 8.38e-10 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 5.73e-13 4.75e-14 9.47e-11
Ca[14C]O3(s) 2.05e-15 8.67e-17 3.38e-13
Ca[14C]O2[18O](s) 1.26e-17 5.34e-19 2.08e-15
Ca[14C]O[18O]2(s) 2.59e-20 1.10e-21 4.27e-18
Ca[14C][18O]3(s) 1.77e-23 7.50e-25 2.92e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9939 permil
R(13C) 1.10966e-02 -7.4793 permil
R(14C) 3.41609e-13 29.051 pmc
R(18O) H2O(l) 1.99518e-03 -4.9954 permil
R(18O) OH- 1.92122e-03 -41.883 permil
R(18O) H3O+ 2.04132e-03 18.012 permil
R(18O) O2(aq) 1.99518e-03 -4.9954 permil
R(13C) CO2(aq) 1.10172e-02 -14.582 permil
R(14C) CO2(aq) 3.36734e-13 28.637 pmc
R(18O) CO2(aq) 2.07915e-03 36.878 permil
R(18O) HCO3- 1.99518e-03 -4.9954 permil
R(13C) HCO3- 1.11130e-02 -6.0087 permil
R(14C) HCO3- 3.42618e-13 29.137 pmc
R(18O) CO3-2 1.99518e-03 -4.9954 permil
R(13C) CO3-2 1.10971e-02 -7.4352 permil
R(14C) CO3-2 3.41636e-13 29.053 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11350e-02 -4.04 permil
R(14C) Calcite 3.43977e-13 29.253 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7299e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.480e-05 6.461e-05
[14C] 1.995e-15 1.989e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.067 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.050 -123.049 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.097e-39
H2 5.485e-40 5.494e-40 -39.261 -39.260 0.001
O(0) 2.757e-14
O2 1.373e-14 1.375e-14 -13.862 -13.862 0.001
O[18O] 5.479e-17 5.488e-17 -16.261 -16.261 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.008 -125.007 0.001
[13C](4) 6.480e-05
H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039
[13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001
[13C]O[18O] 4.564e-08 4.571e-08 -7.341 -7.340 0.001
[13C]O3-2 3.106e-08 2.177e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.859e-10 1.303e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.523 -135.522 0.001
[14C](4) 1.995e-15
H[14C]O3- 1.611e-15 1.474e-15 -14.793 -14.831 -0.039
[14C]O2 3.354e-16 3.360e-16 -15.474 -15.474 0.001
CaH[14C]O3+ 3.404e-17 3.123e-17 -16.468 -16.505 -0.037
H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039
H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039
H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039
Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001
[14C]O[18O] 1.395e-18 1.397e-18 -17.855 -17.855 0.001
[14C]O3-2 9.562e-19 6.702e-19 -18.019 -18.174 -0.154
CaH[14C]O2[18O]+ 6.791e-20 6.231e-20 -19.168 -19.205 -0.037
CaH[14C]O[18O]O+ 6.791e-20 6.231e-20 -19.168 -19.205 -0.037
CaH[14C][18O]O2+ 6.791e-20 6.231e-20 -19.168 -19.205 -0.037
Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001
H[14C]O[18O]2- 6.414e-21 5.869e-21 -20.193 -20.231 -0.039
H[14C][18O]2O- 6.414e-21 5.869e-21 -20.193 -20.231 -0.039
H[14C][18O]O[18O]- 6.414e-21 5.869e-21 -20.193 -20.231 -0.039
[14C]O2[18O]-2 5.723e-21 4.012e-21 -20.242 -20.397 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 5.490e-17
O[18O] 5.479e-17 5.488e-17 -16.261 -16.261 0.001
[18O]2 5.466e-20 5.475e-20 -19.262 -19.262 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.15* -125.01 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.37* -20.87 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.66* -135.52 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.00 -15.47 -1.47 [14C]O2
[14C]O[18O](g) -16.39* -18.17 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.97* -19.26 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.68* -6.98 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.47* -4.28 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.37* -9.68 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.19* -123.05 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.11* -39.26 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.97* -13.86 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.67* -16.56 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 18.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 6.56e-03
Calcite 6.44e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 3.97e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 8.15e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 5.57e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 7.18e-05 5.49e-06 1.09e-02
Ca[13C]O2[18O](s) 4.42e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 9.07e-10 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 6.21e-13 4.75e-14 9.47e-11
Ca[14C]O3(s) 2.13e-15 7.97e-17 3.24e-13
Ca[14C]O2[18O](s) 1.31e-17 4.91e-19 2.00e-15
Ca[14C]O[18O]2(s) 2.69e-20 1.01e-21 4.10e-18
Ca[14C][18O]3(s) 1.84e-23 6.89e-25 2.81e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9937 permil
R(13C) 1.10993e-02 -7.2342 permil
R(14C) 3.27839e-13 27.88 pmc
R(18O) H2O(l) 1.99518e-03 -4.9952 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.9952 permil
R(13C) CO2(aq) 1.10199e-02 -14.338 permil
R(14C) CO2(aq) 3.23160e-13 27.482 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9952 permil
R(13C) HCO3- 1.11158e-02 -5.7633 permil
R(14C) HCO3- 3.28808e-13 27.963 pmc
R(18O) CO3-2 1.99518e-03 -4.9952 permil
R(13C) CO3-2 1.10998e-02 -7.1901 permil
R(14C) CO3-2 3.27865e-13 27.882 pmc
R(18O) Calcite 2.05262e-03 23.651 permil
R(13C) Calcite 1.11378e-02 -3.794 permil
R(14C) Calcite 3.30111e-13 28.073 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7648e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.482e-05 6.463e-05
[14C] 1.915e-15 1.909e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 10.177 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -115.925 -115.925 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.627e-38
H2 3.314e-38 3.319e-38 -37.480 -37.479 0.001
O(0) 7.555e-18
O2 3.762e-18 3.769e-18 -17.425 -17.424 0.001
O[18O] 1.501e-20 1.504e-20 -19.824 -19.823 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -117.883 -117.883 0.001
[13C](4) 6.482e-05
H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001
[13C]O[18O] 4.565e-08 4.572e-08 -7.341 -7.340 0.001
[13C]O3-2 3.107e-08 2.178e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -128.416 -128.415 0.001
[14C](4) 1.915e-15
H[14C]O3- 1.546e-15 1.415e-15 -14.811 -14.849 -0.039
[14C]O2 3.219e-16 3.225e-16 -15.492 -15.492 0.001
CaH[14C]O3+ 3.267e-17 2.997e-17 -16.486 -16.523 -0.037
H[14C]O2[18O]- 3.085e-18 2.823e-18 -17.511 -17.549 -0.039
H[14C]O[18O]O- 3.085e-18 2.823e-18 -17.511 -17.549 -0.039
H[14C][18O]O2- 3.085e-18 2.823e-18 -17.511 -17.549 -0.039
Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001
[14C]O[18O] 1.339e-18 1.341e-18 -17.873 -17.873 0.001
[14C]O3-2 9.177e-19 6.432e-19 -18.037 -18.192 -0.154
CaH[14C]O2[18O]+ 6.518e-20 5.979e-20 -19.186 -19.223 -0.037
CaH[14C]O[18O]O+ 6.518e-20 5.979e-20 -19.186 -19.223 -0.037
CaH[14C][18O]O2+ 6.518e-20 5.979e-20 -19.186 -19.223 -0.037
Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001
H[14C]O[18O]2- 6.156e-21 5.633e-21 -20.211 -20.249 -0.039
H[14C][18O]2O- 6.156e-21 5.633e-21 -20.211 -20.249 -0.039
H[14C][18O]O[18O]- 6.156e-21 5.633e-21 -20.211 -20.249 -0.039
[14C]O2[18O]-2 5.493e-21 3.850e-21 -20.260 -20.415 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 1.504e-20
O[18O] 1.501e-20 1.504e-20 -19.824 -19.823 0.001
[18O]2 1.498e-23 1.500e-23 -22.825 -22.824 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -115.02* -117.88 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.39* -20.89 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -125.56* -128.42 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.02 -15.49 -1.47 [14C]O2
[14C]O[18O](g) -16.40* -18.19 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -20.53* -22.82 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.70* -7.00 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.49* -4.30 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.39* -9.70 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -113.06* -115.92 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -34.33* -37.48 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -14.53* -17.42 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -17.23* -20.12 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 19.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 7.06e-03
Calcite 6.94e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 4.27e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 8.77e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 6.00e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 7.73e-05 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 4.76e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 9.77e-10 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 6.68e-13 4.75e-14 9.47e-11
Ca[14C]O3(s) 2.20e-15 7.35e-17 3.12e-13
Ca[14C]O2[18O](s) 1.36e-17 4.53e-19 1.92e-15
Ca[14C]O[18O]2(s) 2.78e-20 9.29e-22 3.94e-18
Ca[14C][18O]3(s) 1.90e-23 6.36e-25 2.70e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9936 permil
R(13C) 1.11018e-02 -7.008 permil
R(14C) 3.15136e-13 26.8 pmc
R(18O) H2O(l) 1.99518e-03 -4.9951 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.9951 permil
R(13C) CO2(aq) 1.10224e-02 -14.114 permil
R(14C) CO2(aq) 3.10639e-13 26.417 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9951 permil
R(13C) HCO3- 1.11183e-02 -5.5368 permil
R(14C) HCO3- 3.16067e-13 26.879 pmc
R(18O) CO3-2 1.99518e-03 -4.9951 permil
R(13C) CO3-2 1.11023e-02 -6.9639 permil
R(14C) CO3-2 3.15161e-13 26.802 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11403e-02 -3.5671 permil
R(14C) Calcite 3.17321e-13 26.986 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2428e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8234e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.483e-05 6.464e-05
[14C] 1.840e-15 1.835e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.075 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.108 -123.107 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.061e-39
H2 5.305e-40 5.313e-40 -39.275 -39.275 0.001
O(0) 2.948e-14
O2 1.468e-14 1.471e-14 -13.833 -13.832 0.001
O[18O] 5.859e-17 5.869e-17 -16.232 -16.231 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.066 -125.065 0.001
[13C](4) 6.483e-05
H[13C]O3- 5.229e-05 4.784e-05 -4.282 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001
[13C]O[18O] 4.566e-08 4.573e-08 -7.340 -7.340 0.001
[13C]O3-2 3.107e-08 2.178e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.616 -135.615 0.001
[14C](4) 1.840e-15
H[14C]O3- 1.486e-15 1.360e-15 -14.828 -14.866 -0.039
[14C]O2 3.094e-16 3.100e-16 -15.509 -15.509 0.001
CaH[14C]O3+ 3.140e-17 2.881e-17 -16.503 -16.540 -0.037
H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039
H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039
H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039
Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001
[14C]O[18O] 1.287e-18 1.289e-18 -17.890 -17.890 0.001
[14C]O3-2 8.821e-19 6.183e-19 -18.054 -18.209 -0.154
CaH[14C]O2[18O]+ 6.265e-20 5.748e-20 -19.203 -19.240 -0.037
CaH[14C]O[18O]O+ 6.265e-20 5.748e-20 -19.203 -19.240 -0.037
CaH[14C][18O]O2+ 6.265e-20 5.748e-20 -19.203 -19.240 -0.037
Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001
H[14C]O[18O]2- 5.917e-21 5.414e-21 -20.228 -20.266 -0.039
H[14C][18O]2O- 5.917e-21 5.414e-21 -20.228 -20.266 -0.039
H[14C][18O]O[18O]- 5.917e-21 5.414e-21 -20.228 -20.266 -0.039
[14C]O2[18O]-2 5.280e-21 3.701e-21 -20.277 -20.432 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 5.871e-17
O[18O] 5.859e-17 5.869e-17 -16.232 -16.231 0.001
[18O]2 5.845e-20 5.854e-20 -19.233 -19.233 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.21* -125.07 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.41* -20.91 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.76* -135.62 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.04 -15.51 -1.47 [14C]O2
[14C]O[18O](g) -16.42* -18.21 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.94* -19.23 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.72* -7.01 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.51* -4.31 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.40* -9.71 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.25* -123.11 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.12* -39.27 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.94* -13.83 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.64* -16.53 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 20.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 7.56e-03
Calcite 7.43e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 4.57e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 9.39e-08 6.21e-09 1.24e-05
CaC[18O]3(s) 6.42e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 8.28e-05 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 5.10e-07 3.38e-08 6.74e-05
Ca[13C]O[18O]2(s) 1.05e-09 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 7.16e-13 4.75e-14 9.47e-11
Ca[14C]O3(s) 2.27e-15 6.80e-17 3.00e-13
Ca[14C]O2[18O](s) 1.40e-17 4.19e-19 1.85e-15
Ca[14C]O[18O]2(s) 2.87e-20 8.60e-22 3.80e-18
Ca[14C][18O]3(s) 1.96e-23 5.88e-25 2.60e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9934 permil
R(13C) 1.11042e-02 -6.7987 permil
R(14C) 3.03381e-13 25.8 pmc
R(18O) H2O(l) 1.99518e-03 -4.995 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.995 permil
R(13C) CO2(aq) 1.10247e-02 -13.906 permil
R(14C) CO2(aq) 2.99051e-13 25.432 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.995 permil
R(13C) HCO3- 1.11206e-02 -5.3272 permil
R(14C) HCO3- 3.04277e-13 25.876 pmc
R(18O) CO3-2 1.99518e-03 -4.995 permil
R(13C) CO3-2 1.11047e-02 -6.7546 permil
R(14C) CO3-2 3.03405e-13 25.802 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11427e-02 -3.3571 permil
R(14C) Calcite 3.05484e-13 25.979 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6478e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.485e-05 6.466e-05
[14C] 1.772e-15 1.767e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.092 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.244 -123.243 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.811e-40
H2 4.905e-40 4.914e-40 -39.309 -39.309 0.001
O(0) 3.447e-14
O2 1.717e-14 1.720e-14 -13.765 -13.765 0.001
O[18O] 6.851e-17 6.862e-17 -16.164 -16.164 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.202 -125.201 0.001
[13C](4) 6.485e-05
H[13C]O3- 5.230e-05 4.785e-05 -4.281 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
H[13C]O[18O]O- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
H[13C][18O]O2- 1.043e-07 9.548e-08 -6.982 -7.020 -0.039
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001
[13C]O[18O] 4.567e-08 4.574e-08 -7.340 -7.340 0.001
[13C]O3-2 3.108e-08 2.178e-08 -7.508 -7.662 -0.154
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039
[13C]O2[18O]-2 1.860e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.768 -135.768 0.001
[14C](4) 1.772e-15
H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039
[14C]O2 2.979e-16 2.984e-16 -15.526 -15.525 0.001
CaH[14C]O3+ 3.023e-17 2.773e-17 -16.520 -16.557 -0.037
H[14C]O2[18O]- 2.855e-18 2.612e-18 -17.544 -17.583 -0.039
H[14C]O[18O]O- 2.855e-18 2.612e-18 -17.544 -17.583 -0.039
H[14C][18O]O2- 2.855e-18 2.612e-18 -17.544 -17.583 -0.039
Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001
[14C]O[18O] 1.239e-18 1.241e-18 -17.907 -17.906 0.001
[14C]O3-2 8.492e-19 5.952e-19 -18.071 -18.225 -0.154
CaH[14C]O2[18O]+ 6.031e-20 5.533e-20 -19.220 -19.257 -0.037
CaH[14C]O[18O]O+ 6.031e-20 5.533e-20 -19.220 -19.257 -0.037
CaH[14C][18O]O2+ 6.031e-20 5.533e-20 -19.220 -19.257 -0.037
Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001
H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039
H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039
H[14C][18O]O[18O]- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039
[14C]O2[18O]-2 5.083e-21 3.563e-21 -20.294 -20.448 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 6.865e-17
O[18O] 6.851e-17 6.862e-17 -16.164 -16.164 0.001
[18O]2 6.835e-20 6.846e-20 -19.165 -19.165 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.34* -125.20 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.42* -20.93 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.91* -135.77 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.06 -15.53 -1.47 [14C]O2
[14C]O[18O](g) -16.44* -18.23 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.87* -19.16 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.73* -7.03 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.52* -4.33 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.42* -9.73 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.38* -123.24 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.16* -39.31 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.87* -13.76 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.57* -16.46 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 21.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 8.06e-03
Calcite 7.92e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 4.88e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.00e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 6.85e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 8.83e-05 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 5.43e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.12e-09 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 7.63e-13 4.75e-14 9.47e-11
Ca[14C]O3(s) 2.33e-15 6.31e-17 2.89e-13
Ca[14C]O2[18O](s) 1.44e-17 3.89e-19 1.78e-15
Ca[14C]O[18O]2(s) 2.95e-20 7.98e-22 3.66e-18
Ca[14C][18O]3(s) 2.02e-23 5.46e-25 2.50e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9933 permil
R(13C) 1.11064e-02 -6.6044 permil
R(14C) 2.92471e-13 24.872 pmc
R(18O) H2O(l) 1.99518e-03 -4.9948 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.9948 permil
R(13C) CO2(aq) 1.10269e-02 -13.713 permil
R(14C) CO2(aq) 2.88297e-13 24.517 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9948 permil
R(13C) HCO3- 1.11228e-02 -5.1326 permil
R(14C) HCO3- 2.93336e-13 24.946 pmc
R(18O) CO3-2 1.99518e-03 -4.9948 permil
R(13C) CO3-2 1.11069e-02 -6.5603 permil
R(14C) CO3-2 2.92494e-13 24.874 pmc
R(18O) Calcite 2.05263e-03 23.651 permil
R(13C) Calcite 1.11448e-02 -3.1621 permil
R(14C) Calcite 2.94499e-13 25.045 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7952e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.486e-05 6.467e-05
[14C] 1.708e-15 1.703e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.126 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.520 -123.520 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.368e-40
H2 4.184e-40 4.191e-40 -39.378 -39.378 0.001
O(0) 4.739e-14
O2 2.360e-14 2.364e-14 -13.627 -13.626 0.001
O[18O] 9.417e-17 9.433e-17 -16.026 -16.025 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.478 -125.477 0.001
[13C](4) 6.486e-05
H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001
[13C]O3-2 3.109e-08 2.179e-08 -7.507 -7.662 -0.154
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.061 -136.060 0.001
[14C](4) 1.708e-15
H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039
[14C]O2 2.872e-16 2.877e-16 -15.542 -15.541 0.001
CaH[14C]O3+ 2.914e-17 2.674e-17 -16.535 -16.573 -0.037
H[14C]O2[18O]- 2.752e-18 2.518e-18 -17.560 -17.599 -0.039
H[14C]O[18O]O- 2.752e-18 2.518e-18 -17.560 -17.599 -0.039
H[14C][18O]O2- 2.752e-18 2.518e-18 -17.560 -17.599 -0.039
Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001
[14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001
[14C]O3-2 8.187e-19 5.738e-19 -18.087 -18.241 -0.154
CaH[14C]O2[18O]+ 5.814e-20 5.334e-20 -19.235 -19.273 -0.037
CaH[14C]O[18O]O+ 5.814e-20 5.334e-20 -19.235 -19.273 -0.037
CaH[14C][18O]O2+ 5.814e-20 5.334e-20 -19.235 -19.273 -0.037
Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001
H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039
H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039
H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039
[14C]O2[18O]-2 4.900e-21 3.435e-21 -20.310 -20.464 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 9.436e-17
O[18O] 9.417e-17 9.433e-17 -16.026 -16.025 0.001
[18O]2 9.395e-20 9.410e-20 -19.027 -19.026 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.62* -125.48 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.44* -20.94 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.20* -136.06 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.07 -15.54 -1.47 [14C]O2
[14C]O[18O](g) -16.45* -18.24 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.74* -19.03 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.75* -7.05 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.54* -4.35 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.44* -9.75 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.66* -123.52 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.23* -39.38 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.73* -13.63 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.43* -16.33 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 22.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 8.56e-03
Calcite 8.41e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 5.18e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.06e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 7.27e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 9.37e-05 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 5.77e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.18e-09 6.94e-11 1.38e-07
Ca[13C][18O]3(s) 8.11e-13 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.39e-15 5.88e-17 2.79e-13
Ca[14C]O2[18O](s) 1.47e-17 3.62e-19 1.72e-15
Ca[14C]O[18O]2(s) 3.02e-20 7.43e-22 3.53e-18
Ca[14C][18O]3(s) 2.07e-23 5.08e-25 2.42e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9932 permil
R(13C) 1.11084e-02 -6.4236 permil
R(14C) 2.82319e-13 24.009 pmc
R(18O) H2O(l) 1.99518e-03 -4.9947 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.9947 permil
R(13C) CO2(aq) 1.10289e-02 -13.534 permil
R(14C) CO2(aq) 2.78290e-13 23.666 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9947 permil
R(13C) HCO3- 1.11248e-02 -4.9516 permil
R(14C) HCO3- 2.83153e-13 24.08 pmc
R(18O) CO3-2 1.99518e-03 -4.9947 permil
R(13C) CO3-2 1.11089e-02 -6.3795 permil
R(14C) CO3-2 2.82341e-13 24.011 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11469e-02 -2.9807 permil
R(14C) Calcite 2.84276e-13 24.175 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7283e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.487e-05 6.468e-05
[14C] 1.649e-15 1.644e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.103 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.337 -123.337 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.298e-40
H2 4.649e-40 4.657e-40 -39.333 -39.332 0.001
O(0) 3.838e-14
O2 1.911e-14 1.915e-14 -13.719 -13.718 0.001
O[18O] 7.627e-17 7.640e-17 -16.118 -16.117 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.295 -125.294 0.001
[13C](4) 6.487e-05
H[13C]O3- 5.232e-05 4.787e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.551e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.551e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.551e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001
[13C]O3-2 3.109e-08 2.179e-08 -7.507 -7.662 -0.154
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037
Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.893 -135.892 0.001
[14C](4) 1.649e-15
H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039
[14C]O2 2.772e-16 2.777e-16 -15.557 -15.556 0.001
CaH[14C]O3+ 2.813e-17 2.581e-17 -16.551 -16.588 -0.037
H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039
H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039
H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039
Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001
[14C]O[18O] 1.153e-18 1.155e-18 -17.938 -17.938 0.001
[14C]O3-2 7.902e-19 5.539e-19 -18.102 -18.257 -0.154
CaH[14C]O2[18O]+ 5.613e-20 5.149e-20 -19.251 -19.288 -0.037
CaH[14C]O[18O]O+ 5.613e-20 5.149e-20 -19.251 -19.288 -0.037
CaH[14C][18O]O2+ 5.613e-20 5.149e-20 -19.251 -19.288 -0.037
Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001
H[14C]O[18O]2- 5.301e-21 4.850e-21 -20.276 -20.314 -0.039
H[14C][18O]2O- 5.301e-21 4.850e-21 -20.276 -20.314 -0.039
H[14C][18O]O[18O]- 5.301e-21 4.850e-21 -20.276 -20.314 -0.039
[14C]O2[18O]-2 4.730e-21 3.315e-21 -20.325 -20.479 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 7.643e-17
O[18O] 7.627e-17 7.640e-17 -16.118 -16.117 0.001
[18O]2 7.609e-20 7.622e-20 -19.119 -19.118 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.43* -125.29 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.45* -20.96 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.03* -135.89 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.09 -15.56 -1.47 [14C]O2
[14C]O[18O](g) -16.47* -18.26 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.83* -19.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.76* -7.06 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.55* -4.36 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.45* -9.76 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.48* -123.34 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.18* -39.33 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.83* -13.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.53* -16.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 23.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 9.06e-03
Calcite 8.90e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 5.48e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.13e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 7.70e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 9.92e-05 5.49e-06 1.10e-02
Ca[13C]O2[18O](s) 6.11e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.25e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 8.58e-13 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.45e-15 5.48e-17 2.70e-13
Ca[14C]O2[18O](s) 1.51e-17 3.38e-19 1.66e-15
Ca[14C]O[18O]2(s) 3.09e-20 6.93e-22 3.41e-18
Ca[14C][18O]3(s) 2.12e-23 4.74e-25 2.34e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.993 permil
R(13C) 1.11103e-02 -6.255 permil
R(14C) 2.72848e-13 23.204 pmc
R(18O) H2O(l) 1.99518e-03 -4.9945 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(18O) O2(aq) 1.99518e-03 -4.9945 permil
R(13C) CO2(aq) 1.10308e-02 -13.366 permil
R(14C) CO2(aq) 2.68954e-13 22.872 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99518e-03 -4.9945 permil
R(13C) HCO3- 1.11267e-02 -4.7826 permil
R(14C) HCO3- 2.73654e-13 23.272 pmc
R(18O) CO3-2 1.99518e-03 -4.9945 permil
R(13C) CO3-2 1.11108e-02 -6.2108 permil
R(14C) CO3-2 2.72869e-13 23.205 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11488e-02 -2.8114 permil
R(14C) Calcite 2.74739e-13 23.364 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6505e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.488e-05 6.469e-05
[14C] 1.593e-15 1.589e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.055 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.953 -122.952 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.160e-39
H2 5.801e-40 5.811e-40 -39.236 -39.236 0.001
O(0) 2.465e-14
O2 1.228e-14 1.230e-14 -13.911 -13.910 0.001
O[18O] 4.899e-17 4.907e-17 -16.310 -16.309 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -124.910 -124.909 0.001
[13C](4) 6.488e-05
H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001
[13C]O3-2 3.110e-08 2.180e-08 -7.507 -7.662 -0.154
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.861e-10 1.305e-10 -9.730 -9.885 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -135.523 -135.522 0.001
[14C](4) 1.593e-15
H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039
[14C]O2 2.679e-16 2.684e-16 -15.572 -15.571 0.001
CaH[14C]O3+ 2.719e-17 2.494e-17 -16.566 -16.603 -0.037
H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039
H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039
H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039
Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001
[14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.952 0.001
[14C]O3-2 7.637e-19 5.353e-19 -18.117 -18.271 -0.154
CaH[14C]O2[18O]+ 5.424e-20 4.976e-20 -19.266 -19.303 -0.037
CaH[14C]O[18O]O+ 5.424e-20 4.976e-20 -19.266 -19.303 -0.037
CaH[14C][18O]O2+ 5.424e-20 4.976e-20 -19.266 -19.303 -0.037
Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001
H[14C]O[18O]2- 5.123e-21 4.688e-21 -20.290 -20.329 -0.039
H[14C][18O]2O- 5.123e-21 4.688e-21 -20.290 -20.329 -0.039
H[14C][18O]O[18O]- 5.123e-21 4.688e-21 -20.290 -20.329 -0.039
[14C]O2[18O]-2 4.571e-21 3.204e-21 -20.340 -20.494 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 4.909e-17
O[18O] 4.899e-17 4.907e-17 -16.310 -16.309 0.001
[18O]2 4.887e-20 4.895e-20 -19.311 -19.310 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.05* -124.91 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.47* -20.97 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -132.66* -135.52 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.10 -15.57 -1.47 [14C]O2
[14C]O[18O](g) -16.48* -18.27 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -17.02* -19.31 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.78* -7.08 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.57* -4.38 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.47* -9.78 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.09* -122.95 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.09* -39.24 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -11.02* -13.91 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.72* -16.61 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 24.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 9.56e-03
Calcite 9.39e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 5.78e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.19e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 8.12e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.05e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 6.45e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.32e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 9.06e-13 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.50e-15 5.13e-17 2.61e-13
Ca[14C]O2[18O](s) 1.54e-17 3.16e-19 1.61e-15
Ca[14C]O[18O]2(s) 3.16e-20 6.48e-22 3.30e-18
Ca[14C][18O]3(s) 2.16e-23 4.43e-25 2.26e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9929 permil
R(13C) 1.11120e-02 -6.0972 permil
R(14C) 2.63992e-13 22.45 pmc
R(18O) H2O(l) 1.99519e-03 -4.9944 permil
R(18O) OH- 1.92122e-03 -41.882 permil
R(18O) H3O+ 2.04132e-03 18.013 permil
R(13C) CO2(aq) 1.10325e-02 -13.21 permil
R(14C) CO2(aq) 2.60224e-13 22.13 pmc
R(18O) CO2(aq) 2.07915e-03 36.879 permil
R(18O) HCO3- 1.99519e-03 -4.9944 permil
R(13C) HCO3- 1.11285e-02 -4.6246 permil
R(14C) HCO3- 2.64772e-13 22.517 pmc
R(18O) CO3-2 1.99519e-03 -4.9944 permil
R(13C) CO3-2 1.11125e-02 -6.0531 permil
R(14C) CO3-2 2.64012e-13 22.452 pmc
R(13C) CH4(aq) 1.10325e-02 -13.21 permil
R(14C) CH4(aq) 2.60224e-13 22.13 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11505e-02 -2.6531 permil
R(14C) Calcite 2.65822e-13 22.606 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7031e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.489e-05 6.470e-05
[14C] 1.542e-15 1.537e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.876 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.152e-20
CH4 3.152e-20 3.157e-20 -19.501 -19.501 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.115e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.460e-14
H2 4.230e-14 4.237e-14 -13.374 -13.373 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.637 -65.636 0.001
O[18O] 0.000e+00 0.000e+00 -68.036 -68.035 0.001
[13C](-4) 3.477e-22
[13C]H4 3.477e-22 3.483e-22 -21.459 -21.458 0.001
[13C](4) 6.489e-05
H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001
[13C]O3-2 3.110e-08 2.180e-08 -7.507 -7.662 -0.154
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 8.202e-33
[14C]H4 8.202e-33 8.216e-33 -32.086 -32.085 0.001
[14C](4) 1.542e-15
H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039
[14C]O2 2.592e-16 2.597e-16 -15.586 -15.586 0.001
CaH[14C]O3+ 2.630e-17 2.413e-17 -16.580 -16.617 -0.037
H[14C]O2[18O]- 2.484e-18 2.273e-18 -17.605 -17.643 -0.039
H[14C]O[18O]O- 2.484e-18 2.273e-18 -17.605 -17.643 -0.039
H[14C][18O]O2- 2.484e-18 2.273e-18 -17.605 -17.643 -0.039
Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001
[14C]O[18O] 1.078e-18 1.080e-18 -17.967 -17.967 0.001
[14C]O3-2 7.389e-19 5.179e-19 -18.131 -18.286 -0.154
CaH[14C]O2[18O]+ 5.248e-20 4.815e-20 -19.280 -19.317 -0.037
CaH[14C]O[18O]O+ 5.248e-20 4.815e-20 -19.280 -19.317 -0.037
CaH[14C][18O]O2+ 5.248e-20 4.815e-20 -19.280 -19.317 -0.037
Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001
H[14C]O[18O]2- 4.957e-21 4.536e-21 -20.305 -20.343 -0.039
H[14C][18O]2O- 4.957e-21 4.536e-21 -20.305 -20.343 -0.039
H[14C][18O]O[18O]- 4.957e-21 4.536e-21 -20.305 -20.343 -0.039
[14C]O2[18O]-2 4.423e-21 3.100e-21 -20.354 -20.509 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.036 -68.035 0.001
[18O]2 0.000e+00 0.000e+00 -71.037 -71.036 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.60* -21.46 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.48* -20.99 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.23* -32.09 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.12 -15.59 -1.47 [14C]O2
[14C]O[18O](g) -16.50* -18.29 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.75* -71.04 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.79* -7.09 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.58* -4.39 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.48* -9.79 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.64* -19.50 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.22* -13.37 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.74* -65.64 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.44* -68.34 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 25.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.01e-02
Calcite 9.88e-03 4.91e-04 9.83e-01
CaCO2[18O](s) 6.09e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.25e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 8.55e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.10e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 6.79e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.39e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 9.53e-13 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.54e-15 4.80e-17 2.53e-13
Ca[14C]O2[18O](s) 1.57e-17 2.96e-19 1.56e-15
Ca[14C]O[18O]2(s) 3.22e-20 6.07e-22 3.20e-18
Ca[14C][18O]3(s) 2.20e-23 4.15e-25 2.19e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9927 permil
R(13C) 1.11137e-02 -5.9494 permil
R(14C) 2.55692e-13 21.745 pmc
R(18O) H2O(l) 1.99519e-03 -4.9943 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10342e-02 -13.063 permil
R(14C) CO2(aq) 2.52043e-13 21.434 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9943 permil
R(13C) HCO3- 1.11302e-02 -4.4766 permil
R(14C) HCO3- 2.56448e-13 21.809 pmc
R(18O) CO3-2 1.99519e-03 -4.9943 permil
R(13C) CO3-2 1.11142e-02 -5.9052 permil
R(14C) CO3-2 2.55712e-13 21.746 pmc
R(13C) CH4(aq) 1.10342e-02 -13.063 permil
R(14C) CH4(aq) 2.52043e-13 21.434 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11522e-02 -2.5048 permil
R(14C) Calcite 2.57465e-13 21.895 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7506e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0
Alpha 14C CH4(aq)/CO2(aq) 1 0 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.490e-05 6.471e-05
[14C] 1.493e-15 1.489e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.912 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.150e-20
CH4 6.150e-20 6.161e-20 -19.211 -19.210 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.999e-14
H2 4.999e-14 5.008e-14 -13.301 -13.300 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.782 -65.781 0.001
O[18O] 0.000e+00 0.000e+00 -68.181 -68.180 0.001
[13C](-4) 6.786e-22
[13C]H4 6.786e-22 6.798e-22 -21.168 -21.168 0.001
[13C](4) 6.490e-05
H[13C]O3- 5.234e-05 4.790e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001
[13C]O3-2 3.111e-08 2.180e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 1.550e-32
[14C]H4 1.550e-32 1.553e-32 -31.810 -31.809 0.001
[14C](4) 1.493e-15
H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039
[14C]O2 2.511e-16 2.515e-16 -15.600 -15.599 0.001
CaH[14C]O3+ 2.548e-17 2.337e-17 -16.594 -16.631 -0.037
H[14C]O2[18O]- 2.406e-18 2.202e-18 -17.619 -17.657 -0.039
H[14C]O[18O]O- 2.406e-18 2.202e-18 -17.619 -17.657 -0.039
H[14C][18O]O2- 2.406e-18 2.202e-18 -17.619 -17.657 -0.039
Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001
[14C]O[18O] 1.044e-18 1.046e-18 -17.981 -17.981 0.001
[14C]O3-2 7.157e-19 5.016e-19 -18.145 -18.300 -0.154
CaH[14C]O2[18O]+ 5.083e-20 4.664e-20 -19.294 -19.331 -0.037
CaH[14C]O[18O]O+ 5.083e-20 4.664e-20 -19.294 -19.331 -0.037
CaH[14C][18O]O2+ 5.083e-20 4.664e-20 -19.294 -19.331 -0.037
Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001
H[14C]O[18O]2- 4.801e-21 4.393e-21 -20.319 -20.357 -0.039
H[14C][18O]2O- 4.801e-21 4.393e-21 -20.319 -20.357 -0.039
H[14C][18O]O[18O]- 4.801e-21 4.393e-21 -20.319 -20.357 -0.039
[14C]O2[18O]-2 4.284e-21 3.003e-21 -20.368 -20.522 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.181 -68.180 0.001
[18O]2 0.000e+00 0.000e+00 -71.182 -71.181 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.31* -21.17 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.50* -21.00 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.95* -31.81 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.13 -15.60 -1.47 [14C]O2
[14C]O[18O](g) -16.51* -18.30 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.89* -71.18 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.81* -7.11 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.60* -4.41 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.50* -9.81 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.35* -19.21 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.15* -13.30 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.89* -65.78 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.59* -68.48 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 26.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.06e-02
Calcite 1.04e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 6.39e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.31e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 8.97e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.16e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 7.13e-07 3.38e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.46e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.00e-12 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.59e-15 4.51e-17 2.45e-13
Ca[14C]O2[18O](s) 1.59e-17 2.78e-19 1.51e-15
Ca[14C]O[18O]2(s) 3.27e-20 5.70e-22 3.10e-18
Ca[14C][18O]3(s) 2.24e-23 3.90e-25 2.12e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9926 permil
R(13C) 1.11152e-02 -5.8105 permil
R(14C) 2.47899e-13 21.082 pmc
R(18O) H2O(l) 1.99519e-03 -4.9941 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10357e-02 -12.925 permil
R(14C) CO2(aq) 2.44361e-13 20.781 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9941 permil
R(13C) HCO3- 1.11317e-02 -4.3375 permil
R(14C) HCO3- 2.48631e-13 21.144 pmc
R(18O) CO3-2 1.99519e-03 -4.9941 permil
R(13C) CO3-2 1.11157e-02 -5.7664 permil
R(14C) CO3-2 2.47918e-13 21.083 pmc
R(13C) CH4(aq) 1.10357e-02 -12.925 permil
R(14C) CH4(aq) 2.44361e-13 20.781 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11538e-02 -2.3655 permil
R(14C) Calcite 2.49617e-13 21.228 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7635e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 7.5495e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.5543e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.491e-05 6.472e-05
[14C] 1.448e-15 1.443e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.925 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 7.762e-20
CH4 7.762e-20 7.775e-20 -19.110 -19.109 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.060e-13
H2 5.299e-14 5.308e-14 -13.276 -13.275 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.832 -65.832 0.001
O[18O] 0.000e+00 0.000e+00 -68.231 -68.231 0.001
[13C](-4) 8.566e-22
[13C]H4 8.566e-22 8.580e-22 -21.067 -21.066 0.001
[13C](4) 6.491e-05
H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001
[13C]O3-2 3.111e-08 2.181e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 1.897e-32
[14C]H4 1.897e-32 1.900e-32 -31.722 -31.721 0.001
[14C](4) 1.448e-15
H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039
[14C]O2 2.434e-16 2.438e-16 -15.614 -15.613 0.001
CaH[14C]O3+ 2.470e-17 2.266e-17 -16.607 -16.645 -0.037
H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039
H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039
H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039
Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001
[14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001
[14C]O3-2 6.939e-19 4.864e-19 -18.159 -18.313 -0.154
CaH[14C]O2[18O]+ 4.928e-20 4.521e-20 -19.307 -19.345 -0.037
CaH[14C]O[18O]O+ 4.928e-20 4.521e-20 -19.307 -19.345 -0.037
CaH[14C][18O]O2+ 4.928e-20 4.521e-20 -19.307 -19.345 -0.037
Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001
H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039
H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039
H[14C][18O]O[18O]- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039
[14C]O2[18O]-2 4.153e-21 2.911e-21 -20.382 -20.536 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.231 -68.231 0.001
[18O]2 0.000e+00 0.000e+00 -71.232 -71.232 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.86* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.21* -21.07 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.51* -21.01 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.86* -31.72 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.14 -15.61 -1.47 [14C]O2
[14C]O[18O](g) -16.53* -18.31 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.94* -71.23 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.82* -7.12 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.61* -4.42 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.51* -9.82 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.25* -19.11 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.13* -13.28 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.94* -65.83 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.64* -68.53 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 27.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.11e-02
Calcite 1.09e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 6.69e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.37e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 9.40e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.21e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 7.47e-07 3.39e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.53e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.05e-12 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.63e-15 4.24e-17 2.38e-13
Ca[14C]O2[18O](s) 1.62e-17 2.61e-19 1.47e-15
Ca[14C]O[18O]2(s) 3.33e-20 5.36e-22 3.01e-18
Ca[14C][18O]3(s) 2.28e-23 3.67e-25 2.06e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9925 permil
R(13C) 1.11167e-02 -5.6799 permil
R(14C) 2.40566e-13 20.458 pmc
R(18O) H2O(l) 1.99519e-03 -4.994 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10371e-02 -12.795 permil
R(14C) CO2(aq) 2.37133e-13 20.166 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.994 permil
R(13C) HCO3- 1.11332e-02 -4.2067 permil
R(14C) HCO3- 2.41277e-13 20.519 pmc
R(18O) CO3-2 1.99519e-03 -4.994 permil
R(13C) CO3-2 1.11172e-02 -5.6357 permil
R(14C) CO3-2 2.40585e-13 20.46 pmc
R(13C) CH4(aq) 1.10371e-02 -12.795 permil
R(14C) CH4(aq) 2.37133e-13 20.166 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11552e-02 -2.2344 permil
R(14C) Calcite 2.42234e-13 20.6 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7346e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.2323e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.492e-05 6.473e-05
[14C] 1.405e-15 1.401e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.912 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.122e-20
CH4 6.122e-20 6.132e-20 -19.213 -19.212 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.987e-14
H2 4.994e-14 5.002e-14 -13.302 -13.301 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.781 -65.780 0.001
O[18O] 0.000e+00 0.000e+00 -68.180 -68.179 0.001
[13C](-4) 6.757e-22
[13C]H4 6.757e-22 6.768e-22 -21.170 -21.170 0.001
[13C](4) 6.492e-05
H[13C]O3- 5.236e-05 4.791e-05 -4.281 -4.320 -0.039
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001
[13C]O3-2 3.112e-08 2.181e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.884 -0.154
[14C](-4) 1.452e-32
[14C]H4 1.452e-32 1.454e-32 -31.838 -31.837 0.001
[14C](4) 1.405e-15
H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039
[14C]O2 2.362e-16 2.366e-16 -15.627 -15.626 0.001
CaH[14C]O3+ 2.397e-17 2.199e-17 -16.620 -16.658 -0.037
H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039
H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039
H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039
Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001
[14C]O[18O] 9.823e-19 9.839e-19 -18.008 -18.007 0.001
[14C]O3-2 6.734e-19 4.720e-19 -18.172 -18.326 -0.154
CaH[14C]O2[18O]+ 4.782e-20 4.388e-20 -19.320 -19.358 -0.037
CaH[14C]O[18O]O+ 4.782e-20 4.388e-20 -19.320 -19.358 -0.037
CaH[14C][18O]O2+ 4.782e-20 4.388e-20 -19.320 -19.358 -0.037
Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001
H[14C]O[18O]2- 4.517e-21 4.133e-21 -20.345 -20.384 -0.039
H[14C][18O]2O- 4.517e-21 4.133e-21 -20.345 -20.384 -0.039
H[14C][18O]O[18O]- 4.517e-21 4.133e-21 -20.345 -20.384 -0.039
[14C]O2[18O]-2 4.030e-21 2.825e-21 -20.395 -20.549 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.180 -68.179 0.001
[18O]2 0.000e+00 0.000e+00 -71.181 -71.180 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.31* -21.17 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.52* -21.03 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.98* -31.84 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.16 -15.63 -1.47 [14C]O2
[14C]O[18O](g) -16.54* -18.33 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.89* -71.18 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.83* -7.13 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.62* -4.43 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.52* -9.83 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.35* -19.21 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.15* -13.30 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.89* -65.78 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.59* -68.48 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 28.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.16e-02
Calcite 1.14e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 6.99e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.44e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 9.82e-11 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.27e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 7.80e-07 3.39e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.60e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.10e-12 4.75e-14 9.48e-11
Ca[14C]O3(s) 2.67e-15 4.00e-17 2.31e-13
Ca[14C]O2[18O](s) 1.65e-17 2.46e-19 1.42e-15
Ca[14C]O[18O]2(s) 3.38e-20 5.06e-22 2.92e-18
Ca[14C][18O]3(s) 2.31e-23 3.46e-25 2.00e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9923 permil
R(13C) 1.11181e-02 -5.5567 permil
R(14C) 2.33655e-13 19.871 pmc
R(18O) H2O(l) 1.99519e-03 -4.9939 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10385e-02 -12.673 permil
R(14C) CO2(aq) 2.30321e-13 19.587 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9939 permil
R(13C) HCO3- 1.11345e-02 -4.0834 permil
R(14C) HCO3- 2.34345e-13 19.929 pmc
R(18O) CO3-2 1.99519e-03 -4.9939 permil
R(13C) CO3-2 1.11186e-02 -5.5126 permil
R(14C) CO3-2 2.33673e-13 19.872 pmc
R(13C) CH4(aq) 1.10385e-02 -12.673 permil
R(14C) CH4(aq) 2.30321e-13 19.587 pmc
R(18O) Calcite 2.05263e-03 23.652 permil
R(13C) Calcite 1.11566e-02 -2.1108 permil
R(14C) Calcite 2.35275e-13 20.008 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7417e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 0 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.493e-05 6.474e-05
[14C] 1.364e-15 1.360e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.947 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.166e-19
CH4 1.166e-19 1.168e-19 -18.933 -18.932 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.173e-13
H2 5.867e-14 5.876e-14 -13.232 -13.231 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.921 -65.920 0.001
O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001
[13C](-4) 1.287e-21
[13C]H4 1.287e-21 1.290e-21 -20.890 -20.890 0.001
[13C](4) 6.493e-05
H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039
[13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001
[13C]O3-2 3.112e-08 2.181e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 2.686e-32
[14C]H4 2.686e-32 2.691e-32 -31.571 -31.570 0.001
[14C](4) 1.364e-15
H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039
[14C]O2 2.294e-16 2.298e-16 -15.639 -15.639 0.001
CaH[14C]O3+ 2.328e-17 2.136e-17 -16.633 -16.670 -0.037
H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039
H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039
H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039
Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001
[14C]O[18O] 9.541e-19 9.556e-19 -18.020 -18.020 0.001
[14C]O3-2 6.540e-19 4.584e-19 -18.184 -18.339 -0.154
CaH[14C]O2[18O]+ 4.645e-20 4.262e-20 -19.333 -19.370 -0.037
CaH[14C]O[18O]O+ 4.645e-20 4.262e-20 -19.333 -19.370 -0.037
CaH[14C][18O]O2+ 4.645e-20 4.262e-20 -19.333 -19.370 -0.037
Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001
H[14C]O[18O]2- 4.387e-21 4.014e-21 -20.358 -20.396 -0.039
H[14C][18O]2O- 4.387e-21 4.014e-21 -20.358 -20.396 -0.039
H[14C][18O]O[18O]- 4.387e-21 4.014e-21 -20.358 -20.396 -0.039
[14C]O2[18O]-2 3.915e-21 2.744e-21 -20.407 -20.562 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.320 -68.319 0.001
[18O]2 0.000e+00 0.000e+00 -71.321 -71.320 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.03* -20.89 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.54* -21.04 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.71* -31.57 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.17 -15.64 -1.47 [14C]O2
[14C]O[18O](g) -16.55* -18.34 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.03* -71.32 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.85* -7.14 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.64* -4.44 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.53* -9.84 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.07* -18.93 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.08* -13.23 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.03* -65.92 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.73* -68.62 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 29.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.21e-02
Calcite 1.19e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 7.30e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.50e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.02e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.32e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 8.14e-07 3.39e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.67e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.14e-12 4.76e-14 9.48e-11
Ca[14C]O3(s) 2.71e-15 3.78e-17 2.25e-13
Ca[14C]O2[18O](s) 1.67e-17 2.33e-19 1.38e-15
Ca[14C]O[18O]2(s) 3.43e-20 4.77e-22 2.84e-18
Ca[14C][18O]3(s) 2.34e-23 3.27e-25 1.94e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9922 permil
R(13C) 1.11194e-02 -5.4405 permil
R(14C) 2.27130e-13 19.316 pmc
R(18O) H2O(l) 1.99519e-03 -4.9937 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10398e-02 -12.558 permil
R(14C) CO2(aq) 2.23889e-13 19.04 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9937 permil
R(13C) HCO3- 1.11358e-02 -3.9669 permil
R(14C) HCO3- 2.27801e-13 19.373 pmc
R(18O) CO3-2 1.99519e-03 -4.9937 permil
R(13C) CO3-2 1.11199e-02 -5.3963 permil
R(14C) CO3-2 2.27148e-13 19.317 pmc
R(13C) CH4(aq) 1.10398e-02 -12.558 permil
R(14C) CH4(aq) 2.23889e-13 19.04 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11579e-02 -1.9941 permil
R(14C) Calcite 2.28704e-13 19.45 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7878e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 6.4393e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.493e-05 6.474e-05
[14C] 1.326e-15 1.323e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.889 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.031e-20
CH4 4.031e-20 4.038e-20 -19.395 -19.394 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.962e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 8.997e-14
H2 4.498e-14 4.506e-14 -13.347 -13.346 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.690 -65.689 0.001
O[18O] 0.000e+00 0.000e+00 -68.089 -68.088 0.001
[13C](-4) 4.450e-22
[13C]H4 4.450e-22 4.458e-22 -21.352 -21.351 0.001
[13C](4) 6.493e-05
H[13C]O3- 5.237e-05 4.792e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037
H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039
H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039
H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001
[13C]O3-2 3.112e-08 2.181e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 9.026e-33
[14C]H4 9.026e-33 9.040e-33 -32.045 -32.044 0.001
[14C](4) 1.326e-15
H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039
[14C]O2 2.230e-16 2.234e-16 -15.652 -15.651 0.001
CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037
H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039
H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039
H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039
Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001
[14C]O[18O] 9.274e-19 9.289e-19 -18.033 -18.032 0.001
[14C]O3-2 6.357e-19 4.456e-19 -18.197 -18.351 -0.154
CaH[14C]O2[18O]+ 4.515e-20 4.143e-20 -19.345 -19.383 -0.037
CaH[14C]O[18O]O+ 4.515e-20 4.143e-20 -19.345 -19.383 -0.037
CaH[14C][18O]O2+ 4.515e-20 4.143e-20 -19.345 -19.383 -0.037
Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001
H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039
H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039
H[14C][18O]O[18O]- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039
[14C]O2[18O]-2 3.805e-21 2.667e-21 -20.420 -20.574 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.819e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.089 -68.088 0.001
[18O]2 0.000e+00 0.000e+00 -71.090 -71.089 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.49* -21.35 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.55* -21.05 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -29.18* -32.04 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.18 -15.65 -1.47 [14C]O2
[14C]O[18O](g) -16.56* -18.35 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.80* -71.09 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.86* -7.16 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.65* -4.46 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.55* -9.86 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.53* -19.39 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.20* -13.35 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.80* -65.69 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.50* -68.39 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 30.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.26e-02
Calcite 1.23e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 7.60e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.56e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.07e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.38e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 8.48e-07 3.39e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.74e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.19e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.75e-15 3.57e-17 2.19e-13
Ca[14C]O2[18O](s) 1.69e-17 2.20e-19 1.35e-15
Ca[14C]O[18O]2(s) 3.47e-20 4.51e-22 2.76e-18
Ca[14C][18O]3(s) 2.37e-23 3.09e-25 1.89e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9921 permil
R(13C) 1.11206e-02 -5.3305 permil
R(14C) 2.20959e-13 18.791 pmc
R(18O) H2O(l) 1.99519e-03 -4.9936 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10410e-02 -12.448 permil
R(14C) CO2(aq) 2.17806e-13 18.523 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9936 permil
R(13C) HCO3- 1.11371e-02 -3.8568 permil
R(14C) HCO3- 2.21612e-13 18.846 pmc
R(18O) CO3-2 1.99519e-03 -4.9936 permil
R(13C) CO3-2 1.11211e-02 -5.2863 permil
R(14C) CO3-2 2.20977e-13 18.792 pmc
R(13C) CH4(aq) 1.10410e-02 -12.448 permil
R(14C) CH4(aq) 2.17806e-13 18.523 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11591e-02 -1.8838 permil
R(14C) Calcite 2.22491e-13 18.921 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7317e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -5.8842e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.494e-05 6.475e-05
[14C] 1.290e-15 1.287e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.973 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.876e-19
CH4 1.876e-19 1.879e-19 -18.727 -18.726 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.321e-13
H2 6.607e-14 6.618e-14 -13.180 -13.179 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.024 -66.023 0.001
O[18O] 0.000e+00 0.000e+00 -68.423 -68.422 0.001
[13C](-4) 2.072e-21
[13C]H4 2.072e-21 2.075e-21 -20.684 -20.683 0.001
[13C](4) 6.494e-05
H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001
[13C]O3-2 3.113e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 4.087e-32
[14C]H4 4.087e-32 4.094e-32 -31.389 -31.388 0.001
[14C](4) 1.290e-15
H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039
[14C]O2 2.170e-16 2.173e-16 -15.664 -15.663 0.001
CaH[14C]O3+ 2.202e-17 2.020e-17 -16.657 -16.695 -0.037
H[14C]O2[18O]- 2.079e-18 1.903e-18 -17.682 -17.721 -0.039
H[14C]O[18O]O- 2.079e-18 1.903e-18 -17.682 -17.721 -0.039
H[14C][18O]O2- 2.079e-18 1.903e-18 -17.682 -17.721 -0.039
Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001
[14C]O[18O] 9.022e-19 9.037e-19 -18.045 -18.044 0.001
[14C]O3-2 6.185e-19 4.335e-19 -18.209 -18.363 -0.154
CaH[14C]O2[18O]+ 4.393e-20 4.030e-20 -19.357 -19.395 -0.037
CaH[14C]O[18O]O+ 4.393e-20 4.030e-20 -19.357 -19.395 -0.037
CaH[14C][18O]O2+ 4.393e-20 4.030e-20 -19.357 -19.395 -0.037
Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001
H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039
H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039
H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039
[14C]O2[18O]-2 3.702e-21 2.595e-21 -20.432 -20.586 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.423 -68.422 0.001
[18O]2 0.000e+00 0.000e+00 -71.424 -71.423 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.82* -20.68 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.56* -21.06 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.53* -31.39 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.19 -15.66 -1.47 [14C]O2
[14C]O[18O](g) -16.58* -18.36 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.13* -71.42 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.87* -7.17 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.66* -4.47 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.56* -9.87 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.87* -18.73 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.03* -13.18 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.13* -66.02 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.83* -68.72 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 31.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.31e-02
Calcite 1.28e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 7.90e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.62e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.11e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.43e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 8.82e-07 3.39e-08 6.75e-05
Ca[13C]O[18O]2(s) 1.81e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.24e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.78e-15 3.38e-17 2.13e-13
Ca[14C]O2[18O](s) 1.71e-17 2.08e-19 1.31e-15
Ca[14C]O[18O]2(s) 3.51e-20 4.28e-22 2.69e-18
Ca[14C][18O]3(s) 2.40e-23 2.93e-25 1.84e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9919 permil
R(13C) 1.11218e-02 -5.2263 permil
R(14C) 2.15115e-13 18.294 pmc
R(18O) H2O(l) 1.99519e-03 -4.9934 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.014 permil
R(13C) CO2(aq) 1.10422e-02 -12.345 permil
R(14C) CO2(aq) 2.12045e-13 18.033 pmc
R(18O) CO2(aq) 2.07915e-03 36.88 permil
R(18O) HCO3- 1.99519e-03 -4.9934 permil
R(13C) HCO3- 1.11382e-02 -3.7525 permil
R(14C) HCO3- 2.15751e-13 18.348 pmc
R(18O) CO3-2 1.99519e-03 -4.9934 permil
R(13C) CO3-2 1.11223e-02 -5.1822 permil
R(14C) CO3-2 2.15132e-13 18.295 pmc
R(13C) CH4(aq) 1.10422e-02 -12.345 permil
R(14C) CH4(aq) 2.12045e-13 18.033 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11603e-02 -1.7793 permil
R(14C) Calcite 2.16606e-13 18.421 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5533e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -1.632e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.4322e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.495e-05 6.476e-05
[14C] 1.256e-15 1.253e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.050 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 7.769e-19
CH4 7.769e-19 7.781e-19 -18.110 -18.109 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.885e-13
H2 9.425e-14 9.440e-14 -13.026 -13.025 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.332 -66.332 0.001
O[18O] 0.000e+00 0.000e+00 -68.731 -68.731 0.001
[13C](-4) 8.578e-21
[13C]H4 8.578e-21 8.592e-21 -20.067 -20.066 0.001
[13C](4) 6.495e-05
H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001
[13C]O3-2 3.113e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 1.647e-31
[14C]H4 1.647e-31 1.650e-31 -30.783 -30.783 0.001
[14C](4) 1.256e-15
H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039
[14C]O2 2.112e-16 2.116e-16 -15.675 -15.675 0.001
CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037
H[14C]O2[18O]- 2.024e-18 1.852e-18 -17.694 -17.732 -0.039
H[14C]O[18O]O- 2.024e-18 1.852e-18 -17.694 -17.732 -0.039
H[14C][18O]O2- 2.024e-18 1.852e-18 -17.694 -17.732 -0.039
Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001
[14C]O[18O] 8.784e-19 8.798e-19 -18.056 -18.056 0.001
[14C]O3-2 6.021e-19 4.220e-19 -18.220 -18.375 -0.154
CaH[14C]O2[18O]+ 4.276e-20 3.923e-20 -19.369 -19.406 -0.037
CaH[14C]O[18O]O+ 4.276e-20 3.923e-20 -19.369 -19.406 -0.037
CaH[14C][18O]O2+ 4.276e-20 3.923e-20 -19.369 -19.406 -0.037
Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001
H[14C]O[18O]2- 4.039e-21 3.696e-21 -20.394 -20.432 -0.039
H[14C][18O]2O- 4.039e-21 3.696e-21 -20.394 -20.432 -0.039
H[14C][18O]O[18O]- 4.039e-21 3.696e-21 -20.394 -20.432 -0.039
[14C]O2[18O]-2 3.604e-21 2.526e-21 -20.443 -20.598 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.731 -68.731 0.001
[18O]2 0.000e+00 0.000e+00 -71.732 -71.732 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.21* -20.07 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.57* -21.07 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.92* -30.78 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.21 -15.67 -1.47 [14C]O2
[14C]O[18O](g) -16.59* -18.37 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.44* -71.73 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.88* -7.18 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.67* -4.48 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.57* -9.88 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.25* -18.11 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.88* -13.03 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.44* -66.33 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.14* -69.03 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 32.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.36e-02
Calcite 1.33e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 8.21e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.68e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.15e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.49e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 9.16e-07 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 1.88e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.29e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.81e-15 3.21e-17 2.07e-13
Ca[14C]O2[18O](s) 1.73e-17 1.98e-19 1.28e-15
Ca[14C]O[18O]2(s) 3.55e-20 4.05e-22 2.62e-18
Ca[14C][18O]3(s) 2.43e-23 2.77e-25 1.79e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9918 permil
R(13C) 1.11229e-02 -5.1276 permil
R(14C) 2.09572e-13 17.822 pmc
R(18O) H2O(l) 1.99519e-03 -4.9933 permil
R(18O) OH- 1.92122e-03 -41.881 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10433e-02 -12.247 permil
R(14C) CO2(aq) 2.06581e-13 17.568 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9933 permil
R(13C) HCO3- 1.11394e-02 -3.6536 permil
R(14C) HCO3- 2.10191e-13 17.875 pmc
R(18O) CO3-2 1.99519e-03 -4.9933 permil
R(13C) CO3-2 1.11234e-02 -5.0834 permil
R(14C) CO3-2 2.09589e-13 17.824 pmc
R(13C) CH4(aq) 1.10433e-02 -12.247 permil
R(14C) CH4(aq) 2.06581e-13 17.568 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11614e-02 -1.6801 permil
R(14C) Calcite 2.11025e-13 17.946 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6861e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -2.8866e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.495e-05 6.476e-05
[14C] 1.224e-15 1.220e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.052 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 8.080e-19
CH4 8.080e-19 8.093e-19 -18.093 -18.092 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.904e-13
H2 9.518e-14 9.534e-14 -13.021 -13.021 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.341 -66.340 0.001
O[18O] 0.000e+00 0.000e+00 -68.740 -68.739 0.001
[13C](-4) 8.923e-21
[13C]H4 8.923e-21 8.938e-21 -20.049 -20.049 0.001
[13C](4) 6.495e-05
H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001
[13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001
[13C]O3-2 3.113e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.863e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 1.669e-31
[14C]H4 1.669e-31 1.672e-31 -30.778 -30.777 0.001
[14C](4) 1.224e-15
H[14C]O3- 9.885e-16 9.045e-16 -15.005 -15.044 -0.039
[14C]O2 2.058e-16 2.061e-16 -15.687 -15.686 0.001
CaH[14C]O3+ 2.088e-17 1.916e-17 -16.680 -16.718 -0.037
H[14C]O2[18O]- 1.972e-18 1.805e-18 -17.705 -17.744 -0.039
H[14C]O[18O]O- 1.972e-18 1.805e-18 -17.705 -17.744 -0.039
H[14C][18O]O2- 1.972e-18 1.805e-18 -17.705 -17.744 -0.039
Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001
[14C]O[18O] 8.557e-19 8.571e-19 -18.068 -18.067 0.001
[14C]O3-2 5.866e-19 4.112e-19 -18.232 -18.386 -0.154
CaH[14C]O2[18O]+ 4.166e-20 3.822e-20 -19.380 -19.418 -0.037
CaH[14C]O[18O]O+ 4.166e-20 3.822e-20 -19.380 -19.418 -0.037
CaH[14C][18O]O2+ 4.166e-20 3.822e-20 -19.380 -19.418 -0.037
Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001
H[14C]O[18O]2- 3.935e-21 3.601e-21 -20.405 -20.444 -0.039
H[14C][18O]2O- 3.935e-21 3.601e-21 -20.405 -20.444 -0.039
H[14C][18O]O[18O]- 3.935e-21 3.601e-21 -20.405 -20.444 -0.039
[14C]O2[18O]-2 3.511e-21 2.461e-21 -20.455 -20.609 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.740 -68.739 0.001
[18O]2 0.000e+00 0.000e+00 -71.741 -71.740 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.19* -20.05 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.58* -21.09 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.92* -30.78 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.22 -15.69 -1.47 [14C]O2
[14C]O[18O](g) -16.60* -18.39 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.45* -71.74 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.89* -7.19 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.68* -4.49 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.58* -9.89 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.23* -18.09 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.87* -13.02 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.45* -66.34 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.15* -69.04 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 33.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.41e-02
Calcite 1.38e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 8.51e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.75e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.19e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.54e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 9.50e-07 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 1.95e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.33e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.84e-15 3.05e-17 2.02e-13
Ca[14C]O2[18O](s) 1.75e-17 1.88e-19 1.25e-15
Ca[14C]O[18O]2(s) 3.59e-20 3.85e-22 2.56e-18
Ca[14C][18O]3(s) 2.46e-23 2.63e-25 1.75e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9916 permil
R(13C) 1.11239e-02 -5.0337 permil
R(14C) 2.04308e-13 17.375 pmc
R(18O) H2O(l) 1.99519e-03 -4.9932 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10443e-02 -12.154 permil
R(14C) CO2(aq) 2.01392e-13 17.127 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9932 permil
R(13C) HCO3- 1.11404e-02 -3.5596 permil
R(14C) HCO3- 2.04911e-13 17.426 pmc
R(18O) CO3-2 1.99519e-03 -4.9932 permil
R(13C) CO3-2 1.11244e-02 -4.9896 permil
R(14C) CO3-2 2.04324e-13 17.376 pmc
R(13C) CH4(aq) 1.10443e-02 -12.154 permil
R(14C) CH4(aq) 2.01392e-13 17.127 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11625e-02 -1.586 permil
R(14C) Calcite 2.05724e-13 17.495 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.496e-05 6.477e-05
[14C] 1.193e-15 1.190e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.049 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 7.592e-19
CH4 7.592e-19 7.604e-19 -18.120 -18.119 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.874e-13
H2 9.371e-14 9.386e-14 -13.028 -13.028 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.327 -66.327 0.001
O[18O] 0.000e+00 0.000e+00 -68.726 -68.726 0.001
[13C](-4) 8.385e-21
[13C]H4 8.385e-21 8.398e-21 -20.077 -20.076 0.001
[13C](4) 6.496e-05
H[13C]O3- 5.239e-05 4.794e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001
[13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 1.529e-31
[14C]H4 1.529e-31 1.531e-31 -30.816 -30.815 0.001
[14C](4) 1.193e-15
H[14C]O3- 9.637e-16 8.818e-16 -15.016 -15.055 -0.039
[14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001
CaH[14C]O3+ 2.036e-17 1.868e-17 -16.691 -16.729 -0.037
H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039
H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039
H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039
Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001
[14C]O[18O] 8.342e-19 8.356e-19 -18.079 -18.078 0.001
[14C]O3-2 5.719e-19 4.008e-19 -18.243 -18.397 -0.154
CaH[14C]O2[18O]+ 4.062e-20 3.726e-20 -19.391 -19.429 -0.037
CaH[14C]O[18O]O+ 4.062e-20 3.726e-20 -19.391 -19.429 -0.037
CaH[14C][18O]O2+ 4.062e-20 3.726e-20 -19.391 -19.429 -0.037
Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001
H[14C]O[18O]2- 3.836e-21 3.510e-21 -20.416 -20.455 -0.039
H[14C][18O]2O- 3.836e-21 3.510e-21 -20.416 -20.455 -0.039
H[14C][18O]O[18O]- 3.836e-21 3.510e-21 -20.416 -20.455 -0.039
[14C]O2[18O]-2 3.423e-21 2.399e-21 -20.466 -20.620 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.726 -68.726 0.001
[18O]2 0.000e+00 0.000e+00 -71.727 -71.727 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.22* -20.08 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.59* -21.10 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.95* -30.81 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.23 -15.70 -1.47 [14C]O2
[14C]O[18O](g) -16.61* -18.40 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.44* -71.73 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.90* -7.20 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.69* -4.50 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.59* -9.90 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.26* -18.12 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.88* -13.03 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.43* -66.33 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.13* -69.03 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 34.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.46e-02
Calcite 1.43e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 8.81e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.81e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.24e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.60e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 9.84e-07 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.02e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.38e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.87e-15 2.90e-17 1.97e-13
Ca[14C]O2[18O](s) 1.77e-17 1.78e-19 1.21e-15
Ca[14C]O[18O]2(s) 3.63e-20 3.66e-22 2.49e-18
Ca[14C][18O]3(s) 2.48e-23 2.51e-25 1.71e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9915 permil
R(13C) 1.11249e-02 -4.9445 permil
R(14C) 1.99301e-13 16.949 pmc
R(18O) H2O(l) 1.99519e-03 -4.993 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10453e-02 -12.065 permil
R(14C) CO2(aq) 1.96457e-13 16.707 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.993 permil
R(13C) HCO3- 1.11414e-02 -3.4702 permil
R(14C) HCO3- 1.99890e-13 16.999 pmc
R(18O) CO3-2 1.99519e-03 -4.993 permil
R(13C) CO3-2 1.11254e-02 -4.9003 permil
R(14C) CO3-2 1.99317e-13 16.95 pmc
R(13C) CH4(aq) 1.10453e-02 -12.065 permil
R(14C) CH4(aq) 1.96457e-13 16.707 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11635e-02 -1.4964 permil
R(14C) Calcite 2.00683e-13 17.066 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6598e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-11 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.497e-05 6.478e-05
[14C] 1.164e-15 1.160e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.019 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 4.351e-19
CH4 4.351e-19 4.358e-19 -18.361 -18.361 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.631e-13
H2 8.154e-14 8.167e-14 -13.089 -13.088 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.207 -66.206 0.001
O[18O] 0.000e+00 0.000e+00 -68.606 -68.605 0.001
[13C](-4) 4.806e-21
[13C]H4 4.806e-21 4.814e-21 -20.318 -20.318 0.001
[13C](4) 6.497e-05
H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.045e-07 9.566e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.045e-07 9.566e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.045e-07 9.566e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001
[13C]O3-2 3.114e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 8.548e-32
[14C]H4 8.548e-32 8.562e-32 -31.068 -31.067 0.001
[14C](4) 1.164e-15
H[14C]O3- 9.401e-16 8.602e-16 -15.027 -15.065 -0.039
[14C]O2 1.957e-16 1.960e-16 -15.708 -15.708 0.001
CaH[14C]O3+ 1.986e-17 1.822e-17 -16.702 -16.739 -0.037
H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039
H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039
H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039
Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001
[14C]O[18O] 8.138e-19 8.151e-19 -18.089 -18.089 0.001
[14C]O3-2 5.578e-19 3.910e-19 -18.253 -18.408 -0.154
CaH[14C]O2[18O]+ 3.962e-20 3.635e-20 -19.402 -19.439 -0.037
CaH[14C]O[18O]O+ 3.962e-20 3.635e-20 -19.402 -19.439 -0.037
CaH[14C][18O]O2+ 3.962e-20 3.635e-20 -19.402 -19.439 -0.037
Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001
H[14C]O[18O]2- 3.742e-21 3.424e-21 -20.427 -20.465 -0.039
H[14C][18O]2O- 3.742e-21 3.424e-21 -20.427 -20.465 -0.039
H[14C][18O]O[18O]- 3.742e-21 3.424e-21 -20.427 -20.465 -0.039
[14C]O2[18O]-2 3.339e-21 2.340e-21 -20.476 -20.631 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.606 -68.605 0.001
[18O]2 0.000e+00 0.000e+00 -71.607 -71.606 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.46* -20.32 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.60* -21.11 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.21* -31.07 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.24 -15.71 -1.47 [14C]O2
[14C]O[18O](g) -16.62* -18.41 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.32* -71.61 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.92* -7.21 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.70* -4.51 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.60* -9.91 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.50* -18.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.94* -13.09 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.31* -66.21 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.01* -68.91 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 35.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.51e-02
Calcite 1.48e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 9.11e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.87e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.28e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.65e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.02e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.09e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.43e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.90e-15 2.76e-17 1.93e-13
Ca[14C]O2[18O](s) 1.79e-17 1.70e-19 1.19e-15
Ca[14C]O[18O]2(s) 3.66e-20 3.49e-22 2.43e-18
Ca[14C][18O]3(s) 2.51e-23 2.39e-25 1.67e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9914 permil
R(13C) 1.11259e-02 -4.8595 permil
R(14C) 1.94534e-13 16.544 pmc
R(18O) H2O(l) 1.99519e-03 -4.9929 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10463e-02 -11.981 permil
R(14C) CO2(aq) 1.91758e-13 16.307 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9929 permil
R(13C) HCO3- 1.11424e-02 -3.3851 permil
R(14C) HCO3- 1.95109e-13 16.592 pmc
R(18O) CO3-2 1.99519e-03 -4.9929 permil
R(13C) CO3-2 1.11264e-02 -4.8153 permil
R(14C) CO3-2 1.94549e-13 16.545 pmc
R(13C) CH4(aq) 1.10463e-02 -11.981 permil
R(14C) CH4(aq) 1.91758e-13 16.307 pmc
R(18O) Calcite 2.05263e-03 23.653 permil
R(13C) Calcite 1.11644e-02 -1.4112 permil
R(14C) Calcite 1.95883e-13 16.658 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5876e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.497e-05 6.478e-05
[14C] 1.136e-15 1.133e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.999 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.013e-19
CH4 3.013e-19 3.018e-19 -18.521 -18.520 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.488e-13
H2 7.438e-14 7.450e-14 -13.129 -13.128 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.127 -66.126 0.001
O[18O] 0.000e+00 0.000e+00 -68.526 -68.525 0.001
[13C](-4) 3.329e-21
[13C]H4 3.329e-21 3.334e-21 -20.478 -20.477 0.001
[13C](4) 6.497e-05
H[13C]O3- 5.240e-05 4.795e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001
[13C]O3-2 3.114e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.154
[14C](-4) 5.778e-32
[14C]H4 5.778e-32 5.788e-32 -31.238 -31.237 0.001
[14C](4) 1.136e-15
H[14C]O3- 9.176e-16 8.396e-16 -15.037 -15.076 -0.039
[14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001
CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037
H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039
H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039
H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039
Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001
[14C]O[18O] 7.943e-19 7.956e-19 -18.100 -18.099 0.001
[14C]O3-2 5.445e-19 3.817e-19 -18.264 -18.418 -0.154
CaH[14C]O2[18O]+ 3.867e-20 3.548e-20 -19.413 -19.450 -0.037
CaH[14C]O[18O]O+ 3.867e-20 3.548e-20 -19.413 -19.450 -0.037
CaH[14C][18O]O2+ 3.867e-20 3.548e-20 -19.413 -19.450 -0.037
Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001
H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039
H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039
H[14C][18O]O[18O]- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039
[14C]O2[18O]-2 3.259e-21 2.284e-21 -20.487 -20.641 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.526 -68.525 0.001
[18O]2 0.000e+00 0.000e+00 -71.527 -71.526 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.62* -20.48 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.61* -21.12 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.38* -31.24 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.25 -15.72 -1.47 [14C]O2
[14C]O[18O](g) -16.63* -18.42 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.24* -71.53 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.93* -7.22 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.72* -4.52 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.61* -9.92 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.66* -18.52 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.98* -13.13 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.23* -66.13 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.93* -68.83 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 36.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.56e-02
Calcite 1.53e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 9.42e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.93e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.32e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.71e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.05e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.16e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.48e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.93e-15 2.63e-17 1.88e-13
Ca[14C]O2[18O](s) 1.80e-17 1.62e-19 1.16e-15
Ca[14C]O[18O]2(s) 3.70e-20 3.32e-22 2.38e-18
Ca[14C][18O]3(s) 2.53e-23 2.27e-25 1.63e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9912 permil
R(13C) 1.11268e-02 -4.7785 permil
R(14C) 1.89990e-13 16.157 pmc
R(18O) H2O(l) 1.99519e-03 -4.9927 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10472e-02 -11.9 permil
R(14C) CO2(aq) 1.87278e-13 15.927 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9927 permil
R(13C) HCO3- 1.11433e-02 -3.304 permil
R(14C) HCO3- 1.90551e-13 16.205 pmc
R(18O) CO3-2 1.99519e-03 -4.9927 permil
R(13C) CO3-2 1.11273e-02 -4.7343 permil
R(14C) CO3-2 1.90005e-13 16.158 pmc
R(13C) CH4(aq) 1.10472e-02 -11.9 permil
R(14C) CH4(aq) 1.87278e-13 15.927 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11653e-02 -1.3299 permil
R(14C) Calcite 1.91307e-13 16.269 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.717e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.498e-05 6.479e-05
[14C] 1.109e-15 1.106e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.027 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 5.098e-19
CH4 5.098e-19 5.107e-19 -18.293 -18.292 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.697e-13
H2 8.483e-14 8.497e-14 -13.071 -13.071 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.241 -66.240 0.001
O[18O] 0.000e+00 0.000e+00 -68.640 -68.639 0.001
[13C](-4) 5.632e-21
[13C]H4 5.632e-21 5.641e-21 -20.249 -20.249 0.001
[13C](4) 6.498e-05
H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001
[13C]O3-2 3.114e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154
[14C](-4) 9.548e-32
[14C]H4 9.548e-32 9.564e-32 -31.020 -31.019 0.001
[14C](4) 1.109e-15
H[14C]O3- 8.961e-16 8.200e-16 -15.048 -15.086 -0.039
[14C]O2 1.866e-16 1.869e-16 -15.729 -15.728 0.001
CaH[14C]O3+ 1.893e-17 1.737e-17 -16.723 -16.760 -0.037
H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039
H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039
H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039
Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001
[14C]O[18O] 7.758e-19 7.770e-19 -18.110 -18.110 0.001
[14C]O3-2 5.318e-19 3.727e-19 -18.274 -18.429 -0.154
CaH[14C]O2[18O]+ 3.777e-20 3.465e-20 -19.423 -19.460 -0.037
CaH[14C]O[18O]O+ 3.777e-20 3.465e-20 -19.423 -19.460 -0.037
CaH[14C][18O]O2+ 3.777e-20 3.465e-20 -19.423 -19.460 -0.037
Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001
H[14C]O[18O]2- 3.567e-21 3.264e-21 -20.448 -20.486 -0.039
H[14C][18O]2O- 3.567e-21 3.264e-21 -20.448 -20.486 -0.039
H[14C][18O]O[18O]- 3.567e-21 3.264e-21 -20.448 -20.486 -0.039
[14C]O2[18O]-2 3.183e-21 2.231e-21 -20.497 -20.651 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.640 -68.639 0.001
[18O]2 0.000e+00 0.000e+00 -71.641 -71.640 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.39* -20.25 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.62* -21.13 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.16* -31.02 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.26 -15.73 -1.47 [14C]O2
[14C]O[18O](g) -16.64* -18.43 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.35* -71.64 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.94* -7.23 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.73* -4.53 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.62* -9.93 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.43* -18.29 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.92* -13.07 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.35* -66.24 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.05* -68.94 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 37.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.61e-02
Calcite 1.58e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 9.72e-05 3.03e-06 6.05e-03
CaCO[18O]2(s) 1.99e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.36e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.76e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.09e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.23e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.52e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.95e-15 2.51e-17 1.84e-13
Ca[14C]O2[18O](s) 1.82e-17 1.55e-19 1.13e-15
Ca[14C]O[18O]2(s) 3.73e-20 3.17e-22 2.32e-18
Ca[14C][18O]3(s) 2.55e-23 2.17e-25 1.59e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9911 permil
R(13C) 1.11276e-02 -4.7012 permil
R(14C) 1.85653e-13 15.788 pmc
R(18O) H2O(l) 1.99519e-03 -4.9926 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10480e-02 -11.824 permil
R(14C) CO2(aq) 1.83003e-13 15.563 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9926 permil
R(13C) HCO3- 1.11441e-02 -3.2266 permil
R(14C) HCO3- 1.86202e-13 15.835 pmc
R(18O) CO3-2 1.99519e-03 -4.9926 permil
R(13C) CO3-2 1.11281e-02 -4.657 permil
R(14C) CO3-2 1.85667e-13 15.79 pmc
R(13C) CH4(aq) 1.10480e-02 -11.824 permil
R(14C) CH4(aq) 1.83003e-13 15.563 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11662e-02 -1.2523 permil
R(14C) Calcite 1.86940e-13 15.898 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6782e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -8.2157e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.498e-05 6.479e-05
[14C] 1.084e-15 1.081e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.093 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.726e-18
CH4 1.726e-18 1.729e-18 -17.763 -17.762 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.301e-13
H2 1.151e-13 1.153e-13 -12.939 -12.938 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.506 -66.505 0.001
O[18O] 0.000e+00 0.000e+00 -68.905 -68.904 0.001
[13C](-4) 1.907e-20
[13C]H4 1.907e-20 1.910e-20 -19.720 -19.719 0.001
[13C](4) 6.498e-05
H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.307e-10 -9.730 -9.884 -0.154
[14C](-4) 3.158e-31
[14C]H4 3.158e-31 3.164e-31 -30.501 -30.500 0.001
[14C](4) 1.084e-15
H[14C]O3- 8.757e-16 8.012e-16 -15.058 -15.096 -0.039
[14C]O2 1.823e-16 1.826e-16 -15.739 -15.739 0.001
CaH[14C]O3+ 1.850e-17 1.697e-17 -16.733 -16.770 -0.037
H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039
H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039
H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039
Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001
[14C]O[18O] 7.580e-19 7.593e-19 -18.120 -18.120 0.001
[14C]O3-2 5.196e-19 3.642e-19 -18.284 -18.439 -0.154
CaH[14C]O2[18O]+ 3.691e-20 3.386e-20 -19.433 -19.470 -0.037
CaH[14C]O[18O]O+ 3.691e-20 3.386e-20 -19.433 -19.470 -0.037
CaH[14C][18O]O2+ 3.691e-20 3.386e-20 -19.433 -19.470 -0.037
Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001
H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039
H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039
H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039
[14C]O2[18O]-2 3.110e-21 2.180e-21 -20.507 -20.662 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.905 -68.904 0.001
[18O]2 0.000e+00 0.000e+00 -71.906 -71.905 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -16.86* -19.72 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.63* -21.14 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -27.64* -30.50 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.27 -15.74 -1.47 [14C]O2
[14C]O[18O](g) -16.65* -18.44 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.61* -71.91 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.95* -7.24 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.74* -4.54 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.63* -9.94 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -14.90* -17.76 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.79* -12.94 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.61* -66.51 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -66.31* -69.21 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 38.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.66e-02
Calcite 1.63e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.00e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.06e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.41e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.82e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.12e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.30e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.57e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 2.97e-15 2.40e-17 1.80e-13
Ca[14C]O2[18O](s) 1.83e-17 1.48e-19 1.11e-15
Ca[14C]O[18O]2(s) 3.76e-20 3.03e-22 2.27e-18
Ca[14C][18O]3(s) 2.57e-23 2.07e-25 1.55e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9909 permil
R(13C) 1.11285e-02 -4.6273 permil
R(14C) 1.81510e-13 15.436 pmc
R(18O) H2O(l) 1.99519e-03 -4.9925 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.015 permil
R(13C) CO2(aq) 1.10488e-02 -11.75 permil
R(14C) CO2(aq) 1.78919e-13 15.216 pmc
R(18O) CO2(aq) 2.07915e-03 36.881 permil
R(18O) HCO3- 1.99519e-03 -4.9925 permil
R(13C) HCO3- 1.11450e-02 -3.1526 permil
R(14C) HCO3- 1.82046e-13 15.482 pmc
R(18O) CO3-2 1.99519e-03 -4.9925 permil
R(13C) CO3-2 1.11290e-02 -4.5832 permil
R(14C) CO3-2 1.81524e-13 15.437 pmc
R(13C) CH4(aq) 1.10488e-02 -11.75 permil
R(14C) CH4(aq) 1.78919e-13 15.216 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11670e-02 -1.1782 permil
R(14C) Calcite 1.82768e-13 15.543 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.499e-05 6.480e-05
[14C] 1.060e-15 1.057e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.012 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.853e-19
CH4 3.853e-19 3.859e-19 -18.414 -18.414 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.582e-13
H2 7.909e-14 7.922e-14 -13.102 -13.101 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.180 -66.179 0.001
O[18O] 0.000e+00 0.000e+00 -68.579 -68.578 0.001
[13C](-4) 4.257e-21
[13C]H4 4.257e-21 4.264e-21 -20.371 -20.370 0.001
[13C](4) 6.499e-05
H[13C]O3- 5.241e-05 4.796e-05 -4.281 -4.319 -0.039
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 6.893e-32
[14C]H4 6.893e-32 6.905e-32 -31.162 -31.161 0.001
[14C](4) 1.060e-15
H[14C]O3- 8.561e-16 7.834e-16 -15.067 -15.106 -0.039
[14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001
CaH[14C]O3+ 1.809e-17 1.659e-17 -16.743 -16.780 -0.037
H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039
H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039
H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039
Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001
[14C]O[18O] 7.411e-19 7.424e-19 -18.130 -18.129 0.001
[14C]O3-2 5.080e-19 3.561e-19 -18.294 -18.448 -0.154
CaH[14C]O2[18O]+ 3.608e-20 3.310e-20 -19.443 -19.480 -0.037
CaH[14C]O[18O]O+ 3.608e-20 3.310e-20 -19.443 -19.480 -0.037
CaH[14C][18O]O2+ 3.608e-20 3.310e-20 -19.443 -19.480 -0.037
Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001
H[14C]O[18O]2- 3.408e-21 3.118e-21 -20.467 -20.506 -0.039
H[14C][18O]2O- 3.408e-21 3.118e-21 -20.467 -20.506 -0.039
H[14C][18O]O[18O]- 3.408e-21 3.118e-21 -20.467 -20.506 -0.039
[14C]O2[18O]-2 3.041e-21 2.131e-21 -20.517 -20.671 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.579 -68.578 0.001
[18O]2 0.000e+00 0.000e+00 -71.580 -71.579 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.51* -20.37 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.64* -21.15 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.30* -31.16 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.28 -15.75 -1.47 [14C]O2
[14C]O[18O](g) -16.66* -18.45 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.29* -71.58 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.96* -7.25 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.75* -4.55 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.64* -9.95 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.55* -18.41 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.95* -13.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.29* -66.18 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.99* -68.88 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 39.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.71e-02
Calcite 1.68e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.03e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.12e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.45e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.87e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.15e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.37e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.62e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 3.00e-15 2.29e-17 1.76e-13
Ca[14C]O2[18O](s) 1.85e-17 1.41e-19 1.08e-15
Ca[14C]O[18O]2(s) 3.79e-20 2.90e-22 2.22e-18
Ca[14C][18O]3(s) 2.59e-23 1.98e-25 1.52e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9908 permil
R(13C) 1.11293e-02 -4.5567 permil
R(14C) 1.77547e-13 15.099 pmc
R(18O) H2O(l) 1.99519e-03 -4.9923 permil
R(18O) OH- 1.92122e-03 -41.88 permil
R(18O) H3O+ 2.04132e-03 18.016 permil
R(13C) CO2(aq) 1.10496e-02 -11.68 permil
R(14C) CO2(aq) 1.75014e-13 14.884 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9923 permil
R(13C) HCO3- 1.11457e-02 -3.0818 permil
R(14C) HCO3- 1.78072e-13 15.144 pmc
R(18O) CO3-2 1.99519e-03 -4.9923 permil
R(13C) CO3-2 1.11297e-02 -4.5125 permil
R(14C) CO3-2 1.77561e-13 15.1 pmc
R(13C) CH4(aq) 1.10496e-02 -11.68 permil
R(14C) CH4(aq) 1.75014e-13 14.884 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11678e-02 -1.1073 permil
R(14C) Calcite 1.78778e-13 15.204 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7563e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 -4.6629e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.499e-05 6.480e-05
[14C] 1.037e-15 1.034e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.949 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.214e-19
CH4 1.214e-19 1.216e-19 -18.916 -18.915 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.185e-13
H2 5.926e-14 5.936e-14 -13.227 -13.227 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -65.929 -65.929 0.001
O[18O] 0.000e+00 0.000e+00 -68.328 -68.328 0.001
[13C](-4) 1.342e-21
[13C]H4 1.342e-21 1.344e-21 -20.872 -20.872 0.001
[13C](4) 6.499e-05
H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.864e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 2.125e-32
[14C]H4 2.125e-32 2.129e-32 -31.673 -31.672 0.001
[14C](4) 1.037e-15
H[14C]O3- 8.375e-16 7.663e-16 -15.077 -15.116 -0.039
[14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001
CaH[14C]O3+ 1.769e-17 1.623e-17 -16.752 -16.790 -0.037
H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039
H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039
H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039
Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001
[14C]O[18O] 7.250e-19 7.261e-19 -18.140 -18.139 0.001
[14C]O3-2 4.970e-19 3.483e-19 -18.304 -18.458 -0.154
CaH[14C]O2[18O]+ 3.530e-20 3.238e-20 -19.452 -19.490 -0.037
CaH[14C]O[18O]O+ 3.530e-20 3.238e-20 -19.452 -19.490 -0.037
CaH[14C][18O]O2+ 3.530e-20 3.238e-20 -19.452 -19.490 -0.037
Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001
H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039
H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039
H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039
[14C]O2[18O]-2 2.975e-21 2.085e-21 -20.527 -20.681 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.328 -68.328 0.001
[18O]2 0.000e+00 0.000e+00 -71.329 -71.329 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -18.01* -20.87 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.65* -21.16 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.81* -31.67 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.29 -15.76 -1.47 [14C]O2
[14C]O[18O](g) -16.67* -18.46 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.04* -71.33 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.97* -7.26 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.76* -4.56 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.65* -9.96 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -16.05* -18.91 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.08* -13.23 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.04* -65.93 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.74* -68.63 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 40.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.76e-02
Calcite 1.73e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.06e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.18e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.49e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.93e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.19e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.44e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.67e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 3.02e-15 2.20e-17 1.72e-13
Ca[14C]O2[18O](s) 1.86e-17 1.35e-19 1.06e-15
Ca[14C]O[18O]2(s) 3.82e-20 2.77e-22 2.17e-18
Ca[14C][18O]3(s) 2.61e-23 1.90e-25 1.49e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9907 permil
R(13C) 1.11300e-02 -4.4891 permil
R(14C) 1.73754e-13 14.776 pmc
R(18O) H2O(l) 1.99519e-03 -4.9922 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10504e-02 -11.613 permil
R(14C) CO2(aq) 1.71275e-13 14.566 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9922 permil
R(13C) HCO3- 1.11465e-02 -3.0141 permil
R(14C) HCO3- 1.74268e-13 14.82 pmc
R(18O) CO3-2 1.99519e-03 -4.9922 permil
R(13C) CO3-2 1.11305e-02 -4.4449 permil
R(14C) CO3-2 1.73768e-13 14.778 pmc
R(13C) CH4(aq) 1.10504e-02 -11.613 permil
R(14C) CH4(aq) 1.71275e-13 14.566 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11686e-02 -1.0394 permil
R(14C) Calcite 1.74959e-13 14.879 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.712e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 0 0
Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.500e-05 6.481e-05
[14C] 1.015e-15 1.012e-15
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -2.010 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 3.723e-19
CH4 3.723e-19 3.729e-19 -18.429 -18.428 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.568e-13
H2 7.842e-14 7.855e-14 -13.106 -13.105 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.173 -66.172 0.001
O[18O] 0.000e+00 0.000e+00 -68.572 -68.571 0.001
[13C](-4) 4.114e-21
[13C]H4 4.114e-21 4.121e-21 -20.386 -20.385 0.001
[13C](4) 6.500e-05
H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.981 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.981 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.570e-08 -6.981 -7.019 -0.039
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.183e-08 -7.507 -7.661 -0.154
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 6.377e-32
[14C]H4 6.377e-32 6.387e-32 -31.195 -31.195 0.001
[14C](4) 1.015e-15
H[14C]O3- 8.196e-16 7.499e-16 -15.086 -15.125 -0.039
[14C]O2 1.706e-16 1.709e-16 -15.768 -15.767 0.001
CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037
H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039
H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039
H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039
Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001
[14C]O[18O] 7.095e-19 7.106e-19 -18.149 -18.148 0.001
[14C]O3-2 4.863e-19 3.409e-19 -18.313 -18.467 -0.154
CaH[14C]O2[18O]+ 3.454e-20 3.169e-20 -19.462 -19.499 -0.037
CaH[14C]O[18O]O+ 3.454e-20 3.169e-20 -19.462 -19.499 -0.037
CaH[14C][18O]O2+ 3.454e-20 3.169e-20 -19.462 -19.499 -0.037
Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001
H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039
H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039
H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039
[14C]O2[18O]-2 2.911e-21 2.040e-21 -20.536 -20.690 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.572 -68.571 0.001
[18O]2 0.000e+00 0.000e+00 -71.573 -71.572 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.52* -20.38 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.66* -21.17 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.33* -31.19 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.30 -15.77 -1.47 [14C]O2
[14C]O[18O](g) -16.68* -18.47 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.28* -71.57 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.98* -7.27 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.76* -4.57 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.66* -9.97 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.57* -18.43 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -9.95* -13.10 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.28* -66.17 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.98* -68.87 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 41.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.81e-02
Calcite 1.77e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.09e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.24e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.53e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 1.98e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.22e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.51e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.71e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 3.04e-15 2.10e-17 1.68e-13
Ca[14C]O2[18O](s) 1.87e-17 1.30e-19 1.04e-15
Ca[14C]O[18O]2(s) 3.84e-20 2.66e-22 2.13e-18
Ca[14C][18O]3(s) 2.63e-23 1.82e-25 1.46e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9905 permil
R(13C) 1.11307e-02 -4.4243 permil
R(14C) 1.70120e-13 14.467 pmc
R(18O) H2O(l) 1.99519e-03 -4.9921 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10511e-02 -11.549 permil
R(14C) CO2(aq) 1.67692e-13 14.261 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9921 permil
R(13C) HCO3- 1.11472e-02 -2.9492 permil
R(14C) HCO3- 1.70623e-13 14.51 pmc
R(18O) CO3-2 1.99519e-03 -4.9921 permil
R(13C) CO3-2 1.11312e-02 -4.3801 permil
R(14C) CO3-2 1.70133e-13 14.468 pmc
R(13C) CH4(aq) 1.10511e-02 -11.549 permil
R(14C) CH4(aq) 1.67692e-13 14.261 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11693e-02 -0.97441 permil
R(14C) Calcite 1.71299e-13 14.568 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.500e-05 6.481e-05
[14C] 9.934e-16 9.905e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.971 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.799e-19
CH4 1.799e-19 1.802e-19 -18.745 -18.744 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.935e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 1.308e-13
H2 6.538e-14 6.549e-14 -13.185 -13.184 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -66.015 -66.014 0.001
O[18O] 0.000e+00 0.000e+00 -68.414 -68.413 0.001
[13C](-4) 1.988e-21
[13C]H4 1.988e-21 1.992e-21 -20.702 -20.701 0.001
[13C](4) 6.500e-05
H[13C]O3- 5.242e-05 4.797e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001
[13C]O3-2 3.115e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 3.017e-32
[14C]H4 3.017e-32 3.022e-32 -31.520 -31.520 0.001
[14C](4) 9.934e-16
H[14C]O3- 8.024e-16 7.342e-16 -15.096 -15.134 -0.039
[14C]O2 1.670e-16 1.673e-16 -15.777 -15.776 0.001
CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037
H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039
H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039
H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039
Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001
[14C]O[18O] 6.946e-19 6.958e-19 -18.158 -18.158 0.001
[14C]O3-2 4.762e-19 3.338e-19 -18.322 -18.477 -0.154
CaH[14C]O2[18O]+ 3.382e-20 3.103e-20 -19.471 -19.508 -0.037
CaH[14C]O[18O]O+ 3.382e-20 3.103e-20 -19.471 -19.508 -0.037
CaH[14C][18O]O2+ 3.382e-20 3.103e-20 -19.471 -19.508 -0.037
Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001
H[14C]O[18O]2- 3.194e-21 2.923e-21 -20.496 -20.534 -0.039
H[14C][18O]2O- 3.194e-21 2.923e-21 -20.496 -20.534 -0.039
H[14C][18O]O[18O]- 3.194e-21 2.923e-21 -20.496 -20.534 -0.039
[14C]O2[18O]-2 2.850e-21 1.998e-21 -20.545 -20.699 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -68.414 -68.413 0.001
[18O]2 0.000e+00 0.000e+00 -71.415 -71.414 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -17.84* -20.70 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.67* -21.18 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -28.66* -31.52 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.31 -15.78 -1.47 [14C]O2
[14C]O[18O](g) -16.69* -18.48 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -69.12* -71.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.98* -7.28 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.77* -4.58 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.67* -9.98 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -15.88* -18.74 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.03* -13.18 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -63.12* -66.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -65.82* -68.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 42.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.86e-02
Calcite 1.82e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.12e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.31e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.58e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.04e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.25e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.58e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.76e-12 4.76e-14 9.49e-11
Ca[14C]O3(s) 3.06e-15 2.02e-17 1.65e-13
Ca[14C]O2[18O](s) 1.88e-17 1.24e-19 1.02e-15
Ca[14C]O[18O]2(s) 3.87e-20 2.55e-22 2.08e-18
Ca[14C][18O]3(s) 2.65e-23 1.74e-25 1.43e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9904 permil
R(13C) 1.11314e-02 -4.3621 permil
R(14C) 1.66634e-13 14.171 pmc
R(18O) H2O(l) 1.99519e-03 -4.9919 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10518e-02 -11.487 permil
R(14C) CO2(aq) 1.64256e-13 13.969 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9919 permil
R(13C) HCO3- 1.11479e-02 -2.887 permil
R(14C) HCO3- 1.67127e-13 14.213 pmc
R(18O) CO3-2 1.99519e-03 -4.9919 permil
R(13C) CO3-2 1.11319e-02 -4.3179 permil
R(14C) CO3-2 1.66647e-13 14.172 pmc
R(13C) CH4(aq) 1.10518e-02 -11.487 permil
R(14C) CH4(aq) 1.64256e-13 13.969 pmc
R(18O) Calcite 2.05263e-03 23.654 permil
R(13C) Calcite 1.11700e-02 -0.91205 permil
R(14C) Calcite 1.67789e-13 14.269 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.5898e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0
Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.500e-05 6.481e-05
[14C] 9.731e-16 9.702e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -1.694 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 1.097e-21
CH4 1.097e-21 1.098e-21 -20.960 -20.959 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.654e-14
H2 1.827e-14 1.830e-14 -13.738 -13.738 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.907 -64.907 0.001
O[18O] 0.000e+00 0.000e+00 -67.306 -67.306 0.001
[13C](-4) 1.212e-23
[13C]H4 1.212e-23 1.214e-23 -22.917 -22.916 0.001
[13C](4) 6.500e-05
H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 1.801e-34
[14C]H4 1.801e-34 1.804e-34 -33.744 -33.744 0.001
[14C](4) 9.731e-16
H[14C]O3- 7.860e-16 7.192e-16 -15.105 -15.143 -0.039
[14C]O2 1.636e-16 1.639e-16 -15.786 -15.785 0.001
CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037
H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039
H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039
H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039
Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001
[14C]O[18O] 6.804e-19 6.815e-19 -18.167 -18.167 0.001
[14C]O3-2 4.664e-19 3.269e-19 -18.331 -18.486 -0.154
CaH[14C]O2[18O]+ 3.313e-20 3.039e-20 -19.480 -19.517 -0.037
CaH[14C]O[18O]O+ 3.313e-20 3.039e-20 -19.480 -19.517 -0.037
CaH[14C][18O]O2+ 3.313e-20 3.039e-20 -19.480 -19.517 -0.037
Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001
H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039
H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039
H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039
[14C]O2[18O]-2 2.792e-21 1.957e-21 -20.554 -20.708 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -67.306 -67.306 0.001
[18O]2 0.000e+00 0.000e+00 -70.307 -70.307 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -20.06* -22.92 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.68* -21.19 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -30.88* -33.74 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.32 -15.79 -1.47 [14C]O2
[14C]O[18O](g) -16.70* -18.49 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -68.02* -70.31 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -14.99* -7.29 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.78* -4.59 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.68* -9.99 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -18.10* -20.96 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -10.59* -13.74 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -62.01* -64.91 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -64.71* -67.61 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 43.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.91e-02
Calcite 1.87e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.15e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.37e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.62e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.09e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.29e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.64e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.81e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.08e-15 1.94e-17 1.62e-13
Ca[14C]O2[18O](s) 1.90e-17 1.19e-19 9.95e-16
Ca[14C]O[18O]2(s) 3.89e-20 2.45e-22 2.04e-18
Ca[14C][18O]3(s) 2.66e-23 1.67e-25 1.40e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9903 permil
R(13C) 1.11321e-02 -4.3025 permil
R(14C) 1.63289e-13 13.886 pmc
R(18O) H2O(l) 1.99519e-03 -4.9918 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(13C) CO2(aq) 1.10524e-02 -11.428 permil
R(14C) CO2(aq) 1.60959e-13 13.688 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9918 permil
R(13C) HCO3- 1.11486e-02 -2.8272 permil
R(14C) HCO3- 1.63771e-13 13.927 pmc
R(18O) CO3-2 1.99519e-03 -4.9918 permil
R(13C) CO3-2 1.11326e-02 -4.2583 permil
R(14C) CO3-2 1.63302e-13 13.888 pmc
R(13C) CH4(aq) 1.10524e-02 -11.428 permil
R(14C) CH4(aq) 0.00000e+00 0 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11707e-02 -0.85219 permil
R(14C) Calcite 1.64421e-13 13.983 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8424e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 13C CH4(aq)/CO2(aq) 1 0 0
Alpha 14C CH4(aq)/CO2(aq) 0 -1000 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.501e-05 6.482e-05
[14C] 9.535e-16 9.508e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = -0.411 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 6.035e-32
CH4 6.035e-32 6.045e-32 -31.219 -31.219 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 9.952e-17
H2 4.976e-17 4.984e-17 -16.303 -16.302 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -59.778 -59.777 0.001
O[18O] 0.000e+00 0.000e+00 -62.177 -62.176 0.001
[13C](-4) 6.671e-34
[13C]H4 6.671e-34 6.682e-34 -33.176 -33.175 0.001
[13C](4) 6.501e-05
H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -44.013 -44.012 0.001
[14C](4) 9.535e-16
H[14C]O3- 7.702e-16 7.047e-16 -15.113 -15.152 -0.039
[14C]O2 1.603e-16 1.606e-16 -15.795 -15.794 0.001
CaH[14C]O3+ 1.627e-17 1.493e-17 -16.789 -16.826 -0.037
H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039
H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039
H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039
Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001
[14C]O[18O] 6.667e-19 6.678e-19 -18.176 -18.175 0.001
[14C]O3-2 4.570e-19 3.204e-19 -18.340 -18.494 -0.154
CaH[14C]O2[18O]+ 3.246e-20 2.978e-20 -19.489 -19.526 -0.037
CaH[14C]O[18O]O+ 3.246e-20 2.978e-20 -19.489 -19.526 -0.037
CaH[14C][18O]O2+ 3.246e-20 2.978e-20 -19.489 -19.526 -0.037
Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001
H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039
H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039
H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039
[14C]O2[18O]-2 2.736e-21 1.917e-21 -20.563 -20.717 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -62.177 -62.176 0.001
[18O]2 0.000e+00 0.000e+00 -65.178 -65.177 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -30.32* -33.18 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.69* -21.19 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -41.15* -44.01 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.33 -15.79 -1.47 [14C]O2
[14C]O[18O](g) -16.71* -18.49 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -62.89* -65.18 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.00* -7.30 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.79* -4.60 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.69* -10.00 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -28.36* -31.22 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -13.15* -16.30 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -56.88* -59.78 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -59.58* -62.48 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 44.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 1.96e-02
Calcite 1.92e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.18e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.43e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.66e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.15e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.32e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.71e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.86e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.10e-15 1.86e-17 1.58e-13
Ca[14C]O2[18O](s) 1.91e-17 1.15e-19 9.76e-16
Ca[14C]O[18O]2(s) 3.92e-20 2.35e-22 2.00e-18
Ca[14C][18O]3(s) 2.68e-23 1.61e-25 1.37e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9901 permil
R(13C) 1.11327e-02 -4.2452 permil
R(14C) 1.60075e-13 13.613 pmc
R(18O) H2O(l) 1.99519e-03 -4.9916 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(18O) O2(aq) 1.99519e-03 -4.9916 permil
R(13C) CO2(aq) 1.10531e-02 -11.371 permil
R(14C) CO2(aq) 1.57791e-13 13.419 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9916 permil
R(13C) HCO3- 1.11492e-02 -2.7699 permil
R(14C) HCO3- 1.60548e-13 13.653 pmc
R(18O) CO3-2 1.99519e-03 -4.9916 permil
R(13C) CO3-2 1.11332e-02 -4.201 permil
R(14C) CO3-2 1.60088e-13 13.614 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11713e-02 -0.79469 permil
R(14C) Calcite 1.61185e-13 13.707 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6559e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.501e-05 6.482e-05
[14C] 9.348e-16 9.321e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.195 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.072 -124.071 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.091e-40
H2 3.046e-40 3.051e-40 -39.516 -39.516 0.001
O(0) 8.943e-14
O2 4.454e-14 4.461e-14 -13.351 -13.351 0.001
O[18O] 1.777e-16 1.780e-16 -15.750 -15.750 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.029 -126.028 0.001
[13C](4) 6.501e-05
H[13C]O3- 5.243e-05 4.798e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.874 -136.873 0.001
[14C](4) 9.348e-16
H[14C]O3- 7.550e-16 6.909e-16 -15.122 -15.161 -0.039
[14C]O2 1.572e-16 1.574e-16 -15.804 -15.803 0.001
CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037
H[14C]O2[18O]- 1.506e-18 1.378e-18 -17.822 -17.861 -0.039
H[14C]O[18O]O- 1.506e-18 1.378e-18 -17.822 -17.861 -0.039
H[14C][18O]O2- 1.506e-18 1.378e-18 -17.822 -17.861 -0.039
Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001
[14C]O[18O] 6.536e-19 6.547e-19 -18.185 -18.184 0.001
[14C]O3-2 4.481e-19 3.140e-19 -18.349 -18.503 -0.154
CaH[14C]O2[18O]+ 3.182e-20 2.920e-20 -19.497 -19.535 -0.037
CaH[14C]O[18O]O+ 3.182e-20 2.920e-20 -19.497 -19.535 -0.037
CaH[14C][18O]O2+ 3.182e-20 2.920e-20 -19.497 -19.535 -0.037
Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001
H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039
H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039
H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039
[14C]O2[18O]-2 2.682e-21 1.880e-21 -20.572 -20.726 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.781e-16
O[18O] 1.777e-16 1.780e-16 -15.750 -15.750 0.001
[18O]2 1.773e-19 1.776e-19 -18.751 -18.751 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.17* -126.03 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.70* -21.20 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.01* -136.87 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.33 -15.80 -1.47 [14C]O2
[14C]O[18O](g) -16.72* -18.50 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.46* -18.75 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.01* -7.31 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.80* -4.61 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.70* -10.01 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.21* -124.07 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.37* -39.52 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.46* -13.35 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.16* -16.05 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 45.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.01e-02
Calcite 1.97e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.21e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.49e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.70e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.20e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.36e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.78e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.90e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.12e-15 1.79e-17 1.55e-13
Ca[14C]O2[18O](s) 1.92e-17 1.10e-19 9.57e-16
Ca[14C]O[18O]2(s) 3.94e-20 2.26e-22 1.96e-18
Ca[14C][18O]3(s) 2.69e-23 1.55e-25 1.34e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.99 permil
R(13C) 1.11334e-02 -4.1901 permil
R(14C) 1.56985e-13 13.35 pmc
R(18O) H2O(l) 1.99519e-03 -4.9915 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.016 permil
R(18O) O2(aq) 1.99519e-03 -4.9915 permil
R(13C) CO2(aq) 1.10537e-02 -11.316 permil
R(14C) CO2(aq) 1.54745e-13 13.16 pmc
R(18O) CO2(aq) 2.07916e-03 36.882 permil
R(18O) HCO3- 1.99519e-03 -4.9915 permil
R(13C) HCO3- 1.11498e-02 -2.7147 permil
R(14C) HCO3- 1.57449e-13 13.39 pmc
R(18O) CO3-2 1.99519e-03 -4.9915 permil
R(13C) CO3-2 1.11338e-02 -4.1459 permil
R(14C) CO3-2 1.56998e-13 13.351 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11719e-02 -0.7394 permil
R(14C) Calcite 1.58074e-13 13.443 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.275e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.865e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.501e-05 6.482e-05
[14C] 9.167e-16 9.141e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.184 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.980 -123.979 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.425e-40
H2 3.212e-40 3.218e-40 -39.493 -39.492 0.001
O(0) 8.039e-14
O2 4.004e-14 4.010e-14 -13.398 -13.397 0.001
O[18O] 1.598e-16 1.600e-16 -15.797 -15.796 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.936 -125.935 0.001
[13C](4) 6.501e-05
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.790 -136.789 0.001
[14C](4) 9.167e-16
H[14C]O3- 7.405e-16 6.775e-16 -15.130 -15.169 -0.039
[14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001
CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037
H[14C]O2[18O]- 1.477e-18 1.352e-18 -17.831 -17.869 -0.039
H[14C]O[18O]O- 1.477e-18 1.352e-18 -17.831 -17.869 -0.039
H[14C][18O]O2- 1.477e-18 1.352e-18 -17.831 -17.869 -0.039
Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001
[14C]O[18O] 6.410e-19 6.420e-19 -18.193 -18.192 0.001
[14C]O3-2 4.394e-19 3.080e-19 -18.357 -18.511 -0.154
CaH[14C]O2[18O]+ 3.121e-20 2.863e-20 -19.506 -19.543 -0.037
CaH[14C]O[18O]O+ 3.121e-20 2.863e-20 -19.506 -19.543 -0.037
CaH[14C][18O]O2+ 3.121e-20 2.863e-20 -19.506 -19.543 -0.037
Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001
H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.531 -20.569 -0.039
H[14C][18O]2O- 2.948e-21 2.697e-21 -20.531 -20.569 -0.039
H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.531 -20.569 -0.039
[14C]O2[18O]-2 2.630e-21 1.843e-21 -20.580 -20.734 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.601e-16
O[18O] 1.598e-16 1.600e-16 -15.797 -15.796 0.001
[18O]2 1.594e-19 1.596e-19 -18.798 -18.797 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.08* -125.94 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.71* -21.21 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.93* -136.79 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.34 -15.81 -1.47 [14C]O2
[14C]O[18O](g) -16.72* -18.51 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.51* -18.80 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.02* -7.32 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.81* -4.62 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.71* -10.02 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.12* -123.98 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.34* -39.49 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.50* -13.40 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.20* -16.10 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 46.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.06e-02
Calcite 2.02e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.24e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.55e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.75e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.26e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.39e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.85e-09 6.95e-11 1.39e-07
Ca[13C][18O]3(s) 1.95e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.13e-15 1.72e-17 1.52e-13
Ca[14C]O2[18O](s) 1.93e-17 1.06e-19 9.39e-16
Ca[14C]O[18O]2(s) 3.96e-20 2.17e-22 1.93e-18
Ca[14C][18O]3(s) 2.71e-23 1.49e-25 1.32e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9898 permil
R(13C) 1.11339e-02 -4.1371 permil
R(14C) 1.54013e-13 13.098 pmc
R(18O) H2O(l) 1.99519e-03 -4.9914 permil
R(18O) OH- 1.92122e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9914 permil
R(13C) CO2(aq) 1.10543e-02 -11.263 permil
R(14C) CO2(aq) 1.51815e-13 12.911 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9914 permil
R(13C) HCO3- 1.11504e-02 -2.6616 permil
R(14C) HCO3- 1.54468e-13 13.136 pmc
R(18O) CO3-2 1.99519e-03 -4.9914 permil
R(13C) CO3-2 1.11344e-02 -4.0929 permil
R(14C) CO3-2 1.54025e-13 13.099 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11725e-02 -0.6862 permil
R(14C) Calcite 1.55080e-13 13.188 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6139e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.502e-05 6.483e-05
[14C] 8.994e-16 8.968e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.171 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.881 -123.881 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.798e-40
H2 3.399e-40 3.405e-40 -39.469 -39.468 0.001
O(0) 7.179e-14
O2 3.575e-14 3.581e-14 -13.447 -13.446 0.001
O[18O] 1.427e-16 1.429e-16 -15.846 -15.845 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.838 -125.837 0.001
[13C](4) 6.502e-05
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.700 -136.699 0.001
[14C](4) 8.994e-16
H[14C]O3- 7.264e-16 6.647e-16 -15.139 -15.177 -0.039
[14C]O2 1.512e-16 1.515e-16 -15.820 -15.820 0.001
CaH[14C]O3+ 1.535e-17 1.408e-17 -16.814 -16.851 -0.037
H[14C]O2[18O]- 1.449e-18 1.326e-18 -17.839 -17.877 -0.039
H[14C]O[18O]O- 1.449e-18 1.326e-18 -17.839 -17.877 -0.039
H[14C][18O]O2- 1.449e-18 1.326e-18 -17.839 -17.877 -0.039
Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001
[14C]O[18O] 6.289e-19 6.299e-19 -18.201 -18.201 0.001
[14C]O3-2 4.311e-19 3.022e-19 -18.365 -18.520 -0.154
CaH[14C]O2[18O]+ 3.062e-20 2.809e-20 -19.514 -19.551 -0.037
CaH[14C]O[18O]O+ 3.062e-20 2.809e-20 -19.514 -19.551 -0.037
CaH[14C][18O]O2+ 3.062e-20 2.809e-20 -19.514 -19.551 -0.037
Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001
H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039
H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039
H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039
[14C]O2[18O]-2 2.580e-21 1.809e-21 -20.588 -20.743 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.430e-16
O[18O] 1.427e-16 1.429e-16 -15.846 -15.845 0.001
[18O]2 1.423e-19 1.426e-19 -18.847 -18.846 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.98* -125.84 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.72* -21.22 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.84* -136.70 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.35 -15.82 -1.47 [14C]O2
[14C]O[18O](g) -16.73* -18.52 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.56* -18.85 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.03* -7.33 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.82* -4.63 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.72* -10.03 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.02* -123.88 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.32* -39.47 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.55* -13.45 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.25* -16.15 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 47.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.11e-02
Calcite 2.07e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.27e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.62e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.79e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.31e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.42e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.92e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.00e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.15e-15 1.66e-17 1.50e-13
Ca[14C]O2[18O](s) 1.94e-17 1.02e-19 9.21e-16
Ca[14C]O[18O]2(s) 3.98e-20 2.09e-22 1.89e-18
Ca[14C][18O]3(s) 2.72e-23 1.43e-25 1.29e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9897 permil
R(13C) 1.11345e-02 -4.086 permil
R(14C) 1.51150e-13 12.854 pmc
R(18O) H2O(l) 1.99519e-03 -4.9912 permil
R(18O) OH- 1.92123e-03 -41.879 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9912 permil
R(13C) CO2(aq) 1.10548e-02 -11.213 permil
R(14C) CO2(aq) 1.48993e-13 12.671 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9912 permil
R(13C) HCO3- 1.11510e-02 -2.6105 permil
R(14C) HCO3- 1.51597e-13 12.892 pmc
R(18O) CO3-2 1.99519e-03 -4.9912 permil
R(13C) CO3-2 1.11350e-02 -4.0418 permil
R(14C) CO3-2 1.51162e-13 12.855 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11731e-02 -0.63499 permil
R(14C) Calcite 1.52198e-13 12.943 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2244e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7594e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.502e-05 6.483e-05
[14C] 8.827e-16 8.801e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.160 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.789 -123.788 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.170e-40
H2 3.585e-40 3.591e-40 -39.445 -39.445 0.001
O(0) 6.454e-14
O2 3.214e-14 3.219e-14 -13.493 -13.492 0.001
O[18O] 1.283e-16 1.285e-16 -15.892 -15.891 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.745 -125.744 0.001
[13C](4) 6.502e-05
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001
[13C]O3-2 3.116e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.616 -136.615 0.001
[14C](4) 8.827e-16
H[14C]O3- 7.129e-16 6.523e-16 -15.147 -15.186 -0.039
[14C]O2 1.484e-16 1.487e-16 -15.829 -15.828 0.001
CaH[14C]O3+ 1.506e-17 1.382e-17 -16.822 -16.860 -0.037
H[14C]O2[18O]- 1.422e-18 1.302e-18 -17.847 -17.886 -0.039
H[14C]O[18O]O- 1.422e-18 1.302e-18 -17.847 -17.886 -0.039
H[14C][18O]O2- 1.422e-18 1.302e-18 -17.847 -17.886 -0.039
Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001
[14C]O[18O] 6.172e-19 6.182e-19 -18.210 -18.209 0.001
[14C]O3-2 4.231e-19 2.965e-19 -18.374 -18.528 -0.154
CaH[14C]O2[18O]+ 3.005e-20 2.757e-20 -19.522 -19.560 -0.037
CaH[14C]O[18O]O+ 3.005e-20 2.757e-20 -19.522 -19.560 -0.037
CaH[14C][18O]O2+ 3.005e-20 2.757e-20 -19.522 -19.560 -0.037
Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001
H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039
H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039
H[14C][18O]O[18O]- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039
[14C]O2[18O]-2 2.532e-21 1.775e-21 -20.596 -20.751 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.285e-16
O[18O] 1.283e-16 1.285e-16 -15.892 -15.891 0.001
[18O]2 1.280e-19 1.282e-19 -18.893 -18.892 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.88* -125.74 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.72* -21.23 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.75* -136.61 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.36 -15.83 -1.47 [14C]O2
[14C]O[18O](g) -16.74* -18.53 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.60* -18.89 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.04* -7.33 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.83* -4.63 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.72* -10.03 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.93* -123.79 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.29* -39.44 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.60* -13.49 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.30* -16.19 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 48.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.16e-02
Calcite 2.12e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.30e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.68e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.83e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.37e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.46e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 2.99e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.05e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.17e-15 1.60e-17 1.47e-13
Ca[14C]O2[18O](s) 1.95e-17 9.83e-20 9.04e-16
Ca[14C]O[18O]2(s) 4.00e-20 2.02e-22 1.86e-18
Ca[14C][18O]3(s) 2.74e-23 1.38e-25 1.27e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99519e-03 -4.9896 permil
R(13C) 1.11351e-02 -4.0368 permil
R(14C) 1.48393e-13 12.62 pmc
R(18O) H2O(l) 1.99519e-03 -4.9911 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9911 permil
R(13C) CO2(aq) 1.10554e-02 -11.164 permil
R(14C) CO2(aq) 1.46275e-13 12.44 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9911 permil
R(13C) HCO3- 1.11516e-02 -2.5612 permil
R(14C) HCO3- 1.48831e-13 12.657 pmc
R(18O) CO3-2 1.99519e-03 -4.9911 permil
R(13C) CO3-2 1.11356e-02 -3.9926 permil
R(14C) CO3-2 1.48404e-13 12.621 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11737e-02 -0.58563 permil
R(14C) Calcite 1.49421e-13 12.707 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2823e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.502e-05 6.483e-05
[14C] 8.666e-16 8.640e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.139 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.625 -123.624 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.881e-40
H2 3.940e-40 3.947e-40 -39.404 -39.404 0.001
O(0) 5.343e-14
O2 2.661e-14 2.665e-14 -13.575 -13.574 0.001
O[18O] 1.062e-16 1.064e-16 -15.974 -15.973 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.581 -125.580 0.001
[13C](4) 6.502e-05
H[13C]O3- 5.244e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.865e-10 1.308e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.460 -136.459 0.001
[14C](4) 8.666e-16
H[14C]O3- 6.999e-16 6.404e-16 -15.155 -15.194 -0.039
[14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001
CaH[14C]O3+ 1.479e-17 1.356e-17 -16.830 -16.868 -0.037
H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039
H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039
H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039
Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001
[14C]O[18O] 6.059e-19 6.069e-19 -18.218 -18.217 0.001
[14C]O3-2 4.154e-19 2.911e-19 -18.382 -18.536 -0.154
CaH[14C]O2[18O]+ 2.950e-20 2.706e-20 -19.530 -19.568 -0.037
CaH[14C]O[18O]O+ 2.950e-20 2.706e-20 -19.530 -19.568 -0.037
CaH[14C][18O]O2+ 2.950e-20 2.706e-20 -19.530 -19.568 -0.037
Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001
H[14C]O[18O]2- 2.786e-21 2.549e-21 -20.555 -20.594 -0.039
H[14C][18O]2O- 2.786e-21 2.549e-21 -20.555 -20.594 -0.039
H[14C][18O]O[18O]- 2.786e-21 2.549e-21 -20.555 -20.594 -0.039
[14C]O2[18O]-2 2.486e-21 1.743e-21 -20.604 -20.759 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.064e-16
O[18O] 1.062e-16 1.064e-16 -15.974 -15.973 0.001
[18O]2 1.059e-19 1.061e-19 -18.975 -18.974 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.72* -125.58 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.73* -21.24 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.60* -136.46 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.37 -15.84 -1.47 [14C]O2
[14C]O[18O](g) -16.75* -18.54 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.68* -18.97 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.04* -7.34 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.83* -4.64 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.73* -10.04 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.76* -123.62 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.25* -39.40 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.68* -13.57 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.38* -16.27 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 49.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.21e-02
Calcite 2.17e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.33e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.74e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.87e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.42e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.49e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.06e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.10e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.18e-15 1.54e-17 1.44e-13
Ca[14C]O2[18O](s) 1.96e-17 9.48e-20 8.88e-16
Ca[14C]O[18O]2(s) 4.02e-20 1.95e-22 1.82e-18
Ca[14C][18O]3(s) 2.75e-23 1.33e-25 1.25e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9894 permil
R(13C) 1.11356e-02 -3.9894 permil
R(14C) 1.45734e-13 12.393 pmc
R(18O) H2O(l) 1.99519e-03 -4.9909 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9909 permil
R(13C) CO2(aq) 1.10559e-02 -11.117 permil
R(14C) CO2(aq) 1.43654e-13 12.217 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9909 permil
R(13C) HCO3- 1.11521e-02 -2.5137 permil
R(14C) HCO3- 1.46164e-13 12.43 pmc
R(18O) CO3-2 1.99519e-03 -4.9909 permil
R(13C) CO3-2 1.11361e-02 -3.9452 permil
R(14C) CO3-2 1.45745e-13 12.394 pmc
R(18O) Calcite 2.05263e-03 23.655 permil
R(13C) Calcite 1.11742e-02 -0.53805 permil
R(14C) Calcite 1.46744e-13 12.479 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2519e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7848e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.503e-05 6.484e-05
[14C] 8.510e-16 8.485e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.180 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.871e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.947 -123.946 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.545e-40
H2 3.273e-40 3.278e-40 -39.485 -39.484 0.001
O(0) 7.746e-14
O2 3.857e-14 3.864e-14 -13.414 -13.413 0.001
O[18O] 1.539e-16 1.542e-16 -15.813 -15.812 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.904 -125.903 0.001
[13C](4) 6.503e-05
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.790 -136.789 0.001
[14C](4) 8.510e-16
H[14C]O3- 6.874e-16 6.290e-16 -15.163 -15.201 -0.039
[14C]O2 1.431e-16 1.433e-16 -15.844 -15.844 0.001
CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.875 -0.037
H[14C]O2[18O]- 1.371e-18 1.255e-18 -17.863 -17.901 -0.039
H[14C]O[18O]O- 1.371e-18 1.255e-18 -17.863 -17.901 -0.039
H[14C][18O]O2- 1.371e-18 1.255e-18 -17.863 -17.901 -0.039
Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001
[14C]O[18O] 5.950e-19 5.960e-19 -18.225 -18.225 0.001
[14C]O3-2 4.079e-19 2.859e-19 -18.389 -18.544 -0.154
CaH[14C]O2[18O]+ 2.897e-20 2.658e-20 -19.538 -19.575 -0.037
CaH[14C]O[18O]O+ 2.897e-20 2.658e-20 -19.538 -19.575 -0.037
CaH[14C][18O]O2+ 2.897e-20 2.658e-20 -19.538 -19.575 -0.037
Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001
H[14C]O[18O]2- 2.736e-21 2.504e-21 -20.563 -20.601 -0.039
H[14C][18O]2O- 2.736e-21 2.504e-21 -20.563 -20.601 -0.039
H[14C][18O]O[18O]- 2.736e-21 2.504e-21 -20.563 -20.601 -0.039
[14C]O2[18O]-2 2.442e-21 1.711e-21 -20.612 -20.767 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.586e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.542e-16
O[18O] 1.539e-16 1.542e-16 -15.813 -15.812 0.001
[18O]2 1.536e-19 1.538e-19 -18.814 -18.813 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.04* -125.90 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.74* -21.24 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.93* -136.79 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.37 -15.84 -1.47 [14C]O2
[14C]O[18O](g) -16.76* -18.54 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.52* -18.81 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.05* -7.35 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.84* -4.65 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.74* -10.05 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.09* -123.95 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.33* -39.48 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.52* -13.41 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.22* -16.11 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 50.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.26e-02
Calcite 2.22e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.37e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.80e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.92e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.48e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.53e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.13e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.14e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.20e-15 1.48e-17 1.42e-13
Ca[14C]O2[18O](s) 1.97e-17 9.14e-20 8.73e-16
Ca[14C]O[18O]2(s) 4.04e-20 1.88e-22 1.79e-18
Ca[14C][18O]3(s) 2.76e-23 1.28e-25 1.23e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9893 permil
R(13C) 1.11361e-02 -3.9437 permil
R(14C) 1.43168e-13 12.175 pmc
R(18O) H2O(l) 1.99519e-03 -4.9908 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9908 permil
R(13C) CO2(aq) 1.10564e-02 -11.071 permil
R(14C) CO2(aq) 1.41125e-13 12.002 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9908 permil
R(13C) HCO3- 1.11526e-02 -2.4679 permil
R(14C) HCO3- 1.43591e-13 12.211 pmc
R(18O) CO3-2 1.99519e-03 -4.9908 permil
R(13C) CO3-2 1.11366e-02 -3.8995 permil
R(14C) CO3-2 1.43179e-13 12.176 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.11747e-02 -0.49214 permil
R(14C) Calcite 1.44161e-13 12.26 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2349e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7026e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.503e-05 6.484e-05
[14C] 8.360e-16 8.336e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.156 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.756 -123.755 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 7.307e-40
H2 3.653e-40 3.659e-40 -39.437 -39.437 0.001
O(0) 6.215e-14
O2 3.095e-14 3.100e-14 -13.509 -13.509 0.001
O[18O] 1.235e-16 1.237e-16 -15.908 -15.908 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.712 -125.712 0.001
[13C](4) 6.503e-05
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.046e-07 9.575e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.606 -136.606 0.001
[14C](4) 8.360e-16
H[14C]O3- 6.753e-16 6.179e-16 -15.171 -15.209 -0.039
[14C]O2 1.406e-16 1.408e-16 -15.852 -15.851 0.001
CaH[14C]O3+ 1.427e-17 1.309e-17 -16.846 -16.883 -0.037
H[14C]O2[18O]- 1.347e-18 1.233e-18 -17.871 -17.909 -0.039
H[14C]O[18O]O- 1.347e-18 1.233e-18 -17.871 -17.909 -0.039
H[14C][18O]O2- 1.347e-18 1.233e-18 -17.871 -17.909 -0.039
Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001
[14C]O[18O] 5.846e-19 5.855e-19 -18.233 -18.232 0.001
[14C]O3-2 4.007e-19 2.809e-19 -18.397 -18.551 -0.154
CaH[14C]O2[18O]+ 2.846e-20 2.611e-20 -19.546 -19.583 -0.037
CaH[14C]O[18O]O+ 2.846e-20 2.611e-20 -19.546 -19.583 -0.037
CaH[14C][18O]O2+ 2.846e-20 2.611e-20 -19.546 -19.583 -0.037
Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001
H[14C]O[18O]2- 2.688e-21 2.460e-21 -20.571 -20.609 -0.039
H[14C][18O]2O- 2.688e-21 2.460e-21 -20.571 -20.609 -0.039
H[14C][18O]O[18O]- 2.688e-21 2.460e-21 -20.571 -20.609 -0.039
[14C]O2[18O]-2 2.399e-21 1.681e-21 -20.620 -20.774 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.238e-16
O[18O] 1.235e-16 1.237e-16 -15.908 -15.908 0.001
[18O]2 1.232e-19 1.234e-19 -18.909 -18.909 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -122.85* -125.71 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.75* -21.25 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.75* -136.61 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.38 -15.85 -1.47 [14C]O2
[14C]O[18O](g) -16.76* -18.55 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.62* -18.91 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.06* -7.36 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.85* -4.66 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.75* -10.06 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -120.90* -123.76 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.29* -39.44 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.62* -13.51 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.32* -16.21 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 51.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.31e-02
Calcite 2.27e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.40e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.86e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 1.96e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.53e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.56e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.20e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.19e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.21e-15 1.43e-17 1.39e-13
Ca[14C]O2[18O](s) 1.98e-17 8.83e-20 8.57e-16
Ca[14C]O[18O]2(s) 4.06e-20 1.81e-22 1.76e-18
Ca[14C][18O]3(s) 2.78e-23 1.24e-25 1.20e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9891 permil
R(13C) 1.11366e-02 -3.8995 permil
R(14C) 1.40692e-13 11.965 pmc
R(18O) H2O(l) 1.99519e-03 -4.9907 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9907 permil
R(13C) CO2(aq) 1.10569e-02 -11.028 permil
R(14C) CO2(aq) 1.38684e-13 11.794 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9907 permil
R(13C) HCO3- 1.11531e-02 -2.4237 permil
R(14C) HCO3- 1.41107e-13 12 pmc
R(18O) CO3-2 1.99519e-03 -4.9907 permil
R(13C) CO3-2 1.11371e-02 -3.8553 permil
R(14C) CO3-2 1.40703e-13 11.966 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.11752e-02 -0.44782 permil
R(14C) Calcite 1.41667e-13 12.048 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8207e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.503e-05 6.484e-05
[14C] 8.216e-16 8.192e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.178 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.937 -123.936 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 6.583e-40
H2 3.292e-40 3.297e-40 -39.483 -39.482 0.001
O(0) 7.657e-14
O2 3.813e-14 3.820e-14 -13.419 -13.418 0.001
O[18O] 1.522e-16 1.524e-16 -15.818 -15.817 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -125.894 -125.893 0.001
[13C](4) 6.503e-05
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -136.795 -136.794 0.001
[14C](4) 8.216e-16
H[14C]O3- 6.636e-16 6.072e-16 -15.178 -15.217 -0.039
[14C]O2 1.381e-16 1.384e-16 -15.860 -15.859 0.001
CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037
H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039
H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039
H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039
Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001
[14C]O[18O] 5.745e-19 5.754e-19 -18.241 -18.240 0.001
[14C]O3-2 3.938e-19 2.760e-19 -18.405 -18.559 -0.154
CaH[14C]O2[18O]+ 2.797e-20 2.566e-20 -19.553 -19.591 -0.037
CaH[14C]O[18O]O+ 2.797e-20 2.566e-20 -19.553 -19.591 -0.037
CaH[14C][18O]O2+ 2.797e-20 2.566e-20 -19.553 -19.591 -0.037
Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001
H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039
H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039
H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039
[14C]O2[18O]-2 2.357e-21 1.652e-21 -20.628 -20.782 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 1.525e-16
O[18O] 1.522e-16 1.524e-16 -15.818 -15.817 0.001
[18O]2 1.518e-19 1.520e-19 -18.819 -18.818 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.03* -125.89 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.76* -21.26 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -133.93* -136.79 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.39 -15.86 -1.47 [14C]O2
[14C]O[18O](g) -16.77* -18.56 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.53* -18.82 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.07* -7.36 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.86* -4.66 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.75* -10.06 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.08* -123.94 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.33* -39.48 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.53* -13.42 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.23* -16.12 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 52.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.36e-02
Calcite 2.32e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.43e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.93e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.00e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.59e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.59e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.27e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.24e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.22e-15 1.38e-17 1.37e-13
Ca[14C]O2[18O](s) 1.99e-17 8.53e-20 8.43e-16
Ca[14C]O[18O]2(s) 4.08e-20 1.75e-22 1.73e-18
Ca[14C][18O]3(s) 2.79e-23 1.20e-25 1.18e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.989 permil
R(13C) 1.11371e-02 -3.8568 permil
R(14C) 1.38299e-13 11.761 pmc
R(18O) H2O(l) 1.99519e-03 -4.9905 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.017 permil
R(18O) O2(aq) 1.99519e-03 -4.9905 permil
R(13C) CO2(aq) 1.10574e-02 -10.985 permil
R(14C) CO2(aq) 1.36326e-13 11.593 pmc
R(18O) CO2(aq) 2.07916e-03 36.883 permil
R(18O) HCO3- 1.99519e-03 -4.9905 permil
R(13C) HCO3- 1.11536e-02 -2.3809 permil
R(14C) HCO3- 1.38708e-13 11.796 pmc
R(18O) CO3-2 1.99519e-03 -4.9905 permil
R(13C) CO3-2 1.11376e-02 -3.8126 permil
R(14C) CO3-2 1.38310e-13 11.762 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.11757e-02 -0.405 permil
R(14C) Calcite 1.39258e-13 11.843 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6618e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.504e-05 6.485e-05
[14C] 8.076e-16 8.053e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.226 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.870e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.321 -124.321 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.277e-40
H2 2.638e-40 2.643e-40 -39.579 -39.578 0.001
O(0) 1.192e-13
O2 5.935e-14 5.945e-14 -13.227 -13.226 0.001
O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.278 -126.277 0.001
[13C](4) 6.504e-05
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.187 -137.186 0.001
[14C](4) 8.076e-16
H[14C]O3- 6.523e-16 5.969e-16 -15.186 -15.224 -0.039
[14C]O2 1.358e-16 1.360e-16 -15.867 -15.866 0.001
CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037
H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.886 -17.924 -0.039
H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.886 -17.924 -0.039
H[14C][18O]O2- 1.302e-18 1.191e-18 -17.886 -17.924 -0.039
Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001
[14C]O[18O] 5.647e-19 5.656e-19 -18.248 -18.247 0.001
[14C]O3-2 3.871e-19 2.713e-19 -18.412 -18.567 -0.154
CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037
CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037
CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037
Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001
H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039
H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039
H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039
[14C]O2[18O]-2 2.317e-21 1.624e-21 -20.635 -20.789 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.373e-16
O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001
[18O]2 2.363e-19 2.367e-19 -18.627 -18.626 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.42* -126.28 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.76* -21.27 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.33* -137.19 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.40 -15.87 -1.47 [14C]O2
[14C]O[18O](g) -16.78* -18.57 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.34* -18.63 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.07* -7.37 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.86* -4.67 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.76* -10.07 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.46* -124.32 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.43* -39.58 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.33* -13.23 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.03* -15.93 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 53.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.41e-02
Calcite 2.36e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.46e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 2.99e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.04e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.64e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.63e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.34e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.29e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.24e-15 1.34e-17 1.35e-13
Ca[14C]O2[18O](s) 1.99e-17 8.24e-20 8.29e-16
Ca[14C]O[18O]2(s) 4.09e-20 1.69e-22 1.70e-18
Ca[14C][18O]3(s) 2.80e-23 1.16e-25 1.16e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9889 permil
R(13C) 1.11375e-02 -3.8156 permil
R(14C) 1.35987e-13 11.565 pmc
R(18O) H2O(l) 1.99519e-03 -4.9904 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9904 permil
R(13C) CO2(aq) 1.10578e-02 -10.944 permil
R(14C) CO2(aq) 1.34046e-13 11.4 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9904 permil
R(13C) HCO3- 1.11540e-02 -2.3396 permil
R(14C) HCO3- 1.36389e-13 11.599 pmc
R(18O) CO3-2 1.99519e-03 -4.9904 permil
R(13C) CO3-2 1.11380e-02 -3.7714 permil
R(14C) CO3-2 1.35998e-13 11.566 pmc
R(18O) Calcite 2.05263e-03 23.656 permil
R(13C) Calcite 1.11761e-02 -0.36361 permil
R(14C) Calcite 1.36930e-13 11.645 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7782e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.504e-05 6.485e-05
[14C] 7.941e-16 7.918e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.231 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.869e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.359 -124.358 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 5.164e-40
H2 2.582e-40 2.586e-40 -39.588 -39.587 0.001
O(0) 1.244e-13
O2 6.198e-14 6.208e-14 -13.208 -13.207 0.001
O[18O] 2.473e-16 2.477e-16 -15.607 -15.606 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.315 -126.315 0.001
[13C](4) 6.504e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.232 -137.231 0.001
[14C](4) 7.941e-16
H[14C]O3- 6.414e-16 5.869e-16 -15.193 -15.231 -0.039
[14C]O2 1.335e-16 1.337e-16 -15.874 -15.874 0.001
CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.905 -0.037
H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039
H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039
H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039
Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001
[14C]O[18O] 5.553e-19 5.562e-19 -18.256 -18.255 0.001
[14C]O3-2 3.806e-19 2.668e-19 -18.420 -18.574 -0.154
CaH[14C]O2[18O]+ 2.703e-20 2.480e-20 -19.568 -19.606 -0.037
CaH[14C]O[18O]O+ 2.703e-20 2.480e-20 -19.568 -19.606 -0.037
CaH[14C][18O]O2+ 2.703e-20 2.480e-20 -19.568 -19.606 -0.037
Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001
H[14C]O[18O]2- 2.553e-21 2.336e-21 -20.593 -20.631 -0.039
H[14C][18O]2O- 2.553e-21 2.336e-21 -20.593 -20.631 -0.039
H[14C][18O]O[18O]- 2.553e-21 2.336e-21 -20.593 -20.631 -0.039
[14C]O2[18O]-2 2.278e-21 1.597e-21 -20.642 -20.797 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.478e-16
O[18O] 2.473e-16 2.477e-16 -15.607 -15.606 0.001
[18O]2 2.467e-19 2.471e-19 -18.608 -18.607 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.45* -126.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.77* -21.27 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.37* -137.23 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.41 -15.87 -1.47 [14C]O2
[14C]O[18O](g) -16.79* -18.57 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.32* -18.61 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.08* -7.38 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.87* -4.68 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.77* -10.08 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.50* -124.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.44* -39.59 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.31* -13.21 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -13.01* -15.91 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 54.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.46e-02
Calcite 2.41e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.49e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.05e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.09e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.70e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.66e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.41e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.33e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.25e-15 1.29e-17 1.32e-13
Ca[14C]O2[18O](s) 2.00e-17 7.97e-20 8.15e-16
Ca[14C]O[18O]2(s) 4.11e-20 1.64e-22 1.67e-18
Ca[14C][18O]3(s) 2.81e-23 1.12e-25 1.14e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9887 permil
R(13C) 1.11380e-02 -3.7757 permil
R(14C) 1.33751e-13 11.374 pmc
R(18O) H2O(l) 1.99519e-03 -4.9903 permil
R(18O) OH- 1.92123e-03 -41.878 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9903 permil
R(13C) CO2(aq) 1.10583e-02 -10.905 permil
R(14C) CO2(aq) 1.31842e-13 11.212 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9903 permil
R(13C) HCO3- 1.11545e-02 -2.2997 permil
R(14C) HCO3- 1.34146e-13 11.408 pmc
R(18O) CO3-2 1.99519e-03 -4.9903 permil
R(13C) CO3-2 1.11385e-02 -3.7315 permil
R(14C) CO3-2 1.33761e-13 11.375 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.11766e-02 -0.32359 permil
R(14C) Calcite 1.34678e-13 11.453 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.266e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8924e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.504e-05 6.485e-05
[14C] 7.811e-16 7.788e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.245 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.868e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.472 -124.472 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.837e-40
H2 2.419e-40 2.423e-40 -39.616 -39.616 0.001
O(0) 1.418e-13
O2 7.062e-14 7.074e-14 -13.151 -13.150 0.001
O[18O] 2.818e-16 2.823e-16 -15.550 -15.549 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.429 -126.428 0.001
[13C](4) 6.504e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.117e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.352 -137.352 0.001
[14C](4) 7.811e-16
H[14C]O3- 6.309e-16 5.772e-16 -15.200 -15.239 -0.039
[14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001
CaH[14C]O3+ 1.333e-17 1.223e-17 -16.875 -16.913 -0.037
H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039
H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039
H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039
Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001
[14C]O[18O] 5.461e-19 5.470e-19 -18.263 -18.262 0.001
[14C]O3-2 3.744e-19 2.624e-19 -18.427 -18.581 -0.154
CaH[14C]O2[18O]+ 2.659e-20 2.439e-20 -19.575 -19.613 -0.037
CaH[14C]O[18O]O+ 2.659e-20 2.439e-20 -19.575 -19.613 -0.037
CaH[14C][18O]O2+ 2.659e-20 2.439e-20 -19.575 -19.613 -0.037
Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001
H[14C]O[18O]2- 2.511e-21 2.298e-21 -20.600 -20.639 -0.039
H[14C][18O]2O- 2.511e-21 2.298e-21 -20.600 -20.639 -0.039
H[14C][18O]O[18O]- 2.511e-21 2.298e-21 -20.600 -20.639 -0.039
[14C]O2[18O]-2 2.241e-21 1.571e-21 -20.650 -20.804 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 2.824e-16
O[18O] 2.818e-16 2.823e-16 -15.550 -15.549 0.001
[18O]2 2.811e-19 2.816e-19 -18.551 -18.550 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.57* -126.43 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.78* -21.28 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.49* -137.35 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.41 -15.88 -1.47 [14C]O2
[14C]O[18O](g) -16.79* -18.58 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.26* -18.55 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.09* -7.39 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.88* -4.69 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.78* -10.09 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.61* -124.47 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.47* -39.62 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.26* -13.15 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.96* -15.85 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 55.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.51e-02
Calcite 2.46e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.52e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.11e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.13e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.75e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.70e-06 3.39e-08 6.76e-05
Ca[13C]O[18O]2(s) 3.48e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.38e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.26e-15 1.25e-17 1.30e-13
Ca[14C]O2[18O](s) 2.01e-17 7.71e-20 8.02e-16
Ca[14C]O[18O]2(s) 4.12e-20 1.58e-22 1.65e-18
Ca[14C][18O]3(s) 2.82e-23 1.08e-25 1.13e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9886 permil
R(13C) 1.11384e-02 -3.7371 permil
R(14C) 1.31587e-13 11.19 pmc
R(18O) H2O(l) 1.99519e-03 -4.9901 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9901 permil
R(13C) CO2(aq) 1.10587e-02 -10.866 permil
R(14C) CO2(aq) 1.29709e-13 11.031 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9901 permil
R(13C) HCO3- 1.11549e-02 -2.261 permil
R(14C) HCO3- 1.31975e-13 11.223 pmc
R(18O) CO3-2 1.99519e-03 -4.9901 permil
R(13C) CO3-2 1.11389e-02 -3.6929 permil
R(14C) CO3-2 1.31597e-13 11.191 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.11770e-02 -0.28486 permil
R(14C) Calcite 1.32499e-13 11.268 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8204e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.504e-05 6.485e-05
[14C] 7.684e-16 7.662e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.270 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.667 -124.667 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.324e-40
H2 2.162e-40 2.166e-40 -39.665 -39.664 0.001
O(0) 1.775e-13
O2 8.839e-14 8.853e-14 -13.054 -13.053 0.001
O[18O] 3.527e-16 3.533e-16 -15.453 -15.452 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.624 -126.623 0.001
[13C](4) 6.504e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.554 -137.554 0.001
[14C](4) 7.684e-16
H[14C]O3- 6.207e-16 5.679e-16 -15.207 -15.246 -0.039
[14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001
CaH[14C]O3+ 1.311e-17 1.203e-17 -16.882 -16.920 -0.037
H[14C]O2[18O]- 1.238e-18 1.133e-18 -17.907 -17.946 -0.039
H[14C]O[18O]O- 1.238e-18 1.133e-18 -17.907 -17.946 -0.039
H[14C][18O]O2- 1.238e-18 1.133e-18 -17.907 -17.946 -0.039
Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001
[14C]O[18O] 5.373e-19 5.382e-19 -18.270 -18.269 0.001
[14C]O3-2 3.683e-19 2.582e-19 -18.434 -18.588 -0.154
CaH[14C]O2[18O]+ 2.616e-20 2.400e-20 -19.582 -19.620 -0.037
CaH[14C]O[18O]O+ 2.616e-20 2.400e-20 -19.582 -19.620 -0.037
CaH[14C][18O]O2+ 2.616e-20 2.400e-20 -19.582 -19.620 -0.037
Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001
H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039
H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039
H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039
[14C]O2[18O]-2 2.205e-21 1.545e-21 -20.657 -20.811 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 3.534e-16
O[18O] 3.527e-16 3.533e-16 -15.453 -15.452 0.001
[18O]2 3.519e-19 3.524e-19 -18.454 -18.453 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.76* -126.62 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.78* -21.29 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.69* -137.55 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.42 -15.89 -1.47 [14C]O2
[14C]O[18O](g) -16.80* -18.59 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.16* -18.45 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.10* -7.39 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.89* -4.69 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.78* -10.09 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.81* -124.67 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.51* -39.66 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.16* -13.05 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.86* -15.75 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 56.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.56e-02
Calcite 2.51e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.55e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.18e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.17e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.81e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.73e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.55e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.43e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.28e-15 1.21e-17 1.28e-13
Ca[14C]O2[18O](s) 2.02e-17 7.47e-20 7.89e-16
Ca[14C]O[18O]2(s) 4.14e-20 1.53e-22 1.62e-18
Ca[14C][18O]3(s) 2.83e-23 1.05e-25 1.11e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9885 permil
R(13C) 1.11388e-02 -3.6997 permil
R(14C) 1.29492e-13 11.012 pmc
R(18O) H2O(l) 1.99519e-03 -4.99 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.99 permil
R(13C) CO2(aq) 1.10591e-02 -10.829 permil
R(14C) CO2(aq) 1.27644e-13 10.855 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.99 permil
R(13C) HCO3- 1.11553e-02 -2.2236 permil
R(14C) HCO3- 1.29874e-13 11.045 pmc
R(18O) CO3-2 1.99519e-03 -4.99 permil
R(13C) CO3-2 1.11393e-02 -3.6555 permil
R(14C) CO3-2 1.29502e-13 11.013 pmc
R(18O) Calcite 2.05264e-03 23.656 permil
R(13C) Calcite 1.11774e-02 -0.24736 permil
R(14C) Calcite 1.30389e-13 11.089 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7859e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.505e-05 6.486e-05
[14C] 7.562e-16 7.540e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.273 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.693 -124.692 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.261e-40
H2 2.131e-40 2.134e-40 -39.672 -39.671 0.001
O(0) 1.828e-13
O2 9.102e-14 9.117e-14 -13.041 -13.040 0.001
O[18O] 3.632e-16 3.638e-16 -15.440 -15.439 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.649 -126.648 0.001
[13C](4) 6.505e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.587 -137.586 0.001
[14C](4) 7.562e-16
H[14C]O3- 6.108e-16 5.589e-16 -15.214 -15.253 -0.039
[14C]O2 1.271e-16 1.274e-16 -15.896 -15.895 0.001
CaH[14C]O3+ 1.290e-17 1.184e-17 -16.889 -16.927 -0.037
H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039
H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039
H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039
Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001
[14C]O[18O] 5.287e-19 5.296e-19 -18.277 -18.276 0.001
[14C]O3-2 3.624e-19 2.540e-19 -18.441 -18.595 -0.154
CaH[14C]O2[18O]+ 2.574e-20 2.362e-20 -19.589 -19.627 -0.037
CaH[14C]O[18O]O+ 2.574e-20 2.362e-20 -19.589 -19.627 -0.037
CaH[14C][18O]O2+ 2.574e-20 2.362e-20 -19.589 -19.627 -0.037
Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001
H[14C]O[18O]2- 2.431e-21 2.225e-21 -20.614 -20.653 -0.039
H[14C][18O]2O- 2.431e-21 2.225e-21 -20.614 -20.653 -0.039
H[14C][18O]O[18O]- 2.431e-21 2.225e-21 -20.614 -20.653 -0.039
[14C]O2[18O]-2 2.169e-21 1.521e-21 -20.664 -20.818 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 3.639e-16
O[18O] 3.632e-16 3.638e-16 -15.440 -15.439 0.001
[18O]2 3.623e-19 3.629e-19 -18.441 -18.440 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.79* -126.65 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.79* -21.30 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.73* -137.59 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.43 -15.89 -1.47 [14C]O2
[14C]O[18O](g) -16.81* -18.59 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.15* -18.44 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.10* -7.40 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.89* -4.70 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.79* -10.10 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.83* -124.69 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.52* -39.67 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.15* -13.04 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.85* -15.74 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 57.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.61e-02
Calcite 2.56e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.58e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.24e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.21e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.86e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.76e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.62e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.48e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.29e-15 1.17e-17 1.26e-13
Ca[14C]O2[18O](s) 2.02e-17 7.23e-20 7.77e-16
Ca[14C]O[18O]2(s) 4.15e-20 1.48e-22 1.59e-18
Ca[14C][18O]3(s) 2.84e-23 1.02e-25 1.09e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9883 permil
R(13C) 1.11392e-02 -3.6635 permil
R(14C) 1.27462e-13 10.84 pmc
R(18O) H2O(l) 1.99519e-03 -4.9898 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9898 permil
R(13C) CO2(aq) 1.10595e-02 -10.793 permil
R(14C) CO2(aq) 1.25643e-13 10.685 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9898 permil
R(13C) HCO3- 1.11557e-02 -2.1874 permil
R(14C) HCO3- 1.27839e-13 10.872 pmc
R(18O) CO3-2 1.99519e-03 -4.9898 permil
R(13C) CO3-2 1.11397e-02 -3.6193 permil
R(14C) CO3-2 1.27472e-13 10.841 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11778e-02 -0.21104 permil
R(14C) Calcite 1.28346e-13 10.915 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2623e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8067e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.505e-05 6.486e-05
[14C] 7.443e-16 7.422e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.279 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.746 -124.745 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.132e-40
H2 2.066e-40 2.070e-40 -39.685 -39.684 0.001
O(0) 1.943e-13
O2 9.677e-14 9.693e-14 -13.014 -13.014 0.001
O[18O] 3.862e-16 3.868e-16 -15.413 -15.413 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.702 -126.702 0.001
[13C](4) 6.505e-05
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.647 -137.646 0.001
[14C](4) 7.443e-16
H[14C]O3- 6.012e-16 5.501e-16 -15.221 -15.260 -0.039
[14C]O2 1.252e-16 1.254e-16 -15.903 -15.902 0.001
CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037
H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039
H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039
H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039
Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001
[14C]O[18O] 5.204e-19 5.213e-19 -18.284 -18.283 0.001
[14C]O3-2 3.568e-19 2.501e-19 -18.448 -18.602 -0.154
CaH[14C]O2[18O]+ 2.534e-20 2.325e-20 -19.596 -19.634 -0.037
CaH[14C]O[18O]O+ 2.534e-20 2.325e-20 -19.596 -19.634 -0.037
CaH[14C][18O]O2+ 2.534e-20 2.325e-20 -19.596 -19.634 -0.037
Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001
H[14C]O[18O]2- 2.393e-21 2.190e-21 -20.621 -20.660 -0.039
H[14C][18O]2O- 2.393e-21 2.190e-21 -20.621 -20.660 -0.039
H[14C][18O]O[18O]- 2.393e-21 2.190e-21 -20.621 -20.660 -0.039
[14C]O2[18O]-2 2.135e-21 1.497e-21 -20.671 -20.825 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 3.869e-16
O[18O] 3.862e-16 3.868e-16 -15.413 -15.413 0.001
[18O]2 3.852e-19 3.859e-19 -18.414 -18.414 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.84* -126.70 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.80* -21.30 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.79* -137.65 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.43 -15.90 -1.47 [14C]O2
[14C]O[18O](g) -16.81* -18.60 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.12* -18.41 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.11* -7.41 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.90* -4.71 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.80* -10.11 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.89* -124.75 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.53* -39.68 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.12* -13.01 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.82* -15.71 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 58.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.66e-02
Calcite 2.61e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.61e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.30e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.26e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.92e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.80e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.69e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.52e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.30e-15 1.14e-17 1.24e-13
Ca[14C]O2[18O](s) 2.03e-17 7.01e-20 7.65e-16
Ca[14C]O[18O]2(s) 4.17e-20 1.44e-22 1.57e-18
Ca[14C][18O]3(s) 2.85e-23 9.84e-26 1.07e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9882 permil
R(13C) 1.11396e-02 -3.6284 permil
R(14C) 1.25495e-13 10.672 pmc
R(18O) H2O(l) 1.99519e-03 -4.9897 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9897 permil
R(13C) CO2(aq) 1.10599e-02 -10.758 permil
R(14C) CO2(aq) 1.23704e-13 10.52 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9897 permil
R(13C) HCO3- 1.11561e-02 -2.1522 permil
R(14C) HCO3- 1.25866e-13 10.704 pmc
R(18O) CO3-2 1.99519e-03 -4.9897 permil
R(13C) CO3-2 1.11401e-02 -3.5842 permil
R(14C) CO3-2 1.25505e-13 10.673 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11782e-02 -0.17583 permil
R(14C) Calcite 1.26365e-13 10.746 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2627e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6981e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.505e-05 6.486e-05
[14C] 7.328e-16 7.307e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.286 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.867e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.798 -124.797 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 4.011e-40
H2 2.006e-40 2.009e-40 -39.698 -39.697 0.001
O(0) 2.062e-13
O2 1.027e-13 1.029e-13 -12.988 -12.988 0.001
O[18O] 4.099e-16 4.105e-16 -15.387 -15.387 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.754 -126.753 0.001
[13C](4) 6.505e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.705 -137.705 0.001
[14C](4) 7.328e-16
H[14C]O3- 5.919e-16 5.416e-16 -15.228 -15.266 -0.039
[14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001
CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.940 -0.037
H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039
H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039
H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039
Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001
[14C]O[18O] 5.124e-19 5.133e-19 -18.290 -18.290 0.001
[14C]O3-2 3.513e-19 2.462e-19 -18.454 -18.609 -0.154
CaH[14C]O2[18O]+ 2.495e-20 2.289e-20 -19.603 -19.640 -0.037
CaH[14C]O[18O]O+ 2.495e-20 2.289e-20 -19.603 -19.640 -0.037
CaH[14C][18O]O2+ 2.495e-20 2.289e-20 -19.603 -19.640 -0.037
Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001
H[14C]O[18O]2- 2.356e-21 2.156e-21 -20.628 -20.666 -0.039
H[14C][18O]2O- 2.356e-21 2.156e-21 -20.628 -20.666 -0.039
H[14C][18O]O[18O]- 2.356e-21 2.156e-21 -20.628 -20.666 -0.039
[14C]O2[18O]-2 2.102e-21 1.474e-21 -20.677 -20.832 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 4.107e-16
O[18O] 4.099e-16 4.105e-16 -15.387 -15.387 0.001
[18O]2 4.089e-19 4.096e-19 -18.388 -18.388 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.89* -126.75 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.81* -21.31 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.84* -137.70 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.44 -15.91 -1.47 [14C]O2
[14C]O[18O](g) -16.82* -18.61 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.10* -18.39 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.12* -7.41 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.91* -4.71 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.80* -10.11 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.94* -124.80 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.55* -39.70 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.10* -12.99 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.80* -15.69 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 59.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.71e-02
Calcite 2.66e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.64e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.36e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.30e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 2.97e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.83e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.76e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.57e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.31e-15 1.10e-17 1.22e-13
Ca[14C]O2[18O](s) 2.04e-17 6.80e-20 7.53e-16
Ca[14C]O[18O]2(s) 4.18e-20 1.40e-22 1.55e-18
Ca[14C][18O]3(s) 2.86e-23 9.55e-26 1.06e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.988 permil
R(13C) 1.11400e-02 -3.5944 permil
R(14C) 1.23588e-13 10.51 pmc
R(18O) H2O(l) 1.99519e-03 -4.9896 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99519e-03 -4.9896 permil
R(13C) CO2(aq) 1.10603e-02 -10.725 permil
R(14C) CO2(aq) 1.21825e-13 10.36 pmc
R(18O) CO2(aq) 2.07916e-03 36.884 permil
R(18O) HCO3- 1.99519e-03 -4.9896 permil
R(13C) HCO3- 1.11565e-02 -2.1182 permil
R(14C) HCO3- 1.23954e-13 10.541 pmc
R(18O) CO3-2 1.99519e-03 -4.9896 permil
R(13C) CO3-2 1.11405e-02 -3.5502 permil
R(14C) CO3-2 1.23598e-13 10.511 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11786e-02 -0.1417 permil
R(14C) Calcite 1.24445e-13 10.583 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.4866e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.505e-05 6.486e-05
[14C] 7.217e-16 7.196e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.296 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.882 -124.881 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.822e-40
H2 1.911e-40 1.914e-40 -39.719 -39.718 0.001
O(0) 2.272e-13
O2 1.131e-13 1.133e-13 -12.946 -12.946 0.001
O[18O] 4.515e-16 4.522e-16 -15.345 -15.345 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.838 -126.837 0.001
[13C](4) 6.505e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.796 -137.795 0.001
[14C](4) 7.217e-16
H[14C]O3- 5.829e-16 5.334e-16 -15.234 -15.273 -0.039
[14C]O2 1.214e-16 1.216e-16 -15.916 -15.915 0.001
CaH[14C]O3+ 1.231e-17 1.130e-17 -16.910 -16.947 -0.037
H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039
H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039
H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039
Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001
[14C]O[18O] 5.046e-19 5.055e-19 -18.297 -18.296 0.001
[14C]O3-2 3.459e-19 2.425e-19 -18.461 -18.615 -0.154
CaH[14C]O2[18O]+ 2.457e-20 2.254e-20 -19.610 -19.647 -0.037
CaH[14C]O[18O]O+ 2.457e-20 2.254e-20 -19.610 -19.647 -0.037
CaH[14C][18O]O2+ 2.457e-20 2.254e-20 -19.610 -19.647 -0.037
Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001
H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039
H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039
H[14C][18O]O[18O]- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039
[14C]O2[18O]-2 2.071e-21 1.451e-21 -20.684 -20.838 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 4.524e-16
O[18O] 4.515e-16 4.522e-16 -15.345 -15.345 0.001
[18O]2 4.504e-19 4.511e-19 -18.346 -18.346 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.98* -126.84 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.81* -21.32 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.94* -137.80 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
[14C]O[18O](g) -16.83* -18.62 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.06* -18.35 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.12* -7.42 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.91* -4.72 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.81* -10.12 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.02* -124.88 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.57* -39.72 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.05* -12.95 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.75* -15.65 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 60.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.76e-02
Calcite 2.71e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.67e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.42e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.34e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.03e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.86e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.83e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.62e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.32e-15 1.07e-17 1.20e-13
Ca[14C]O2[18O](s) 2.04e-17 6.59e-20 7.42e-16
Ca[14C]O[18O]2(s) 4.20e-20 1.35e-22 1.52e-18
Ca[14C][18O]3(s) 2.87e-23 9.26e-26 1.04e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9879 permil
R(13C) 1.11404e-02 -3.5614 permil
R(14C) 1.21739e-13 10.353 pmc
R(18O) H2O(l) 1.99520e-03 -4.9894 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.018 permil
R(18O) O2(aq) 1.99520e-03 -4.9894 permil
R(13C) CO2(aq) 1.10607e-02 -10.692 permil
R(14C) CO2(aq) 1.20001e-13 10.205 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9894 permil
R(13C) HCO3- 1.11569e-02 -2.0851 permil
R(14C) HCO3- 1.22098e-13 10.383 pmc
R(18O) CO3-2 1.99520e-03 -4.9894 permil
R(13C) CO3-2 1.11409e-02 -3.5172 permil
R(14C) CO3-2 1.21748e-13 10.354 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11790e-02 -0.10858 permil
R(14C) Calcite 1.22582e-13 10.425 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.256e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 7.109e-16 7.088e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.298 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.896 -124.895 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.792e-40
H2 1.896e-40 1.899e-40 -39.722 -39.721 0.001
O(0) 2.308e-13
O2 1.149e-13 1.151e-13 -12.940 -12.939 0.001
O[18O] 4.586e-16 4.594e-16 -15.339 -15.338 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.852 -126.851 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.816 -137.816 0.001
[14C](4) 7.109e-16
H[14C]O3- 5.742e-16 5.254e-16 -15.241 -15.280 -0.039
[14C]O2 1.195e-16 1.197e-16 -15.922 -15.922 0.001
CaH[14C]O3+ 1.213e-17 1.113e-17 -16.916 -16.954 -0.037
H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039
H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039
H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039
Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001
[14C]O[18O] 4.971e-19 4.979e-19 -18.304 -18.303 0.001
[14C]O3-2 3.407e-19 2.388e-19 -18.468 -18.622 -0.154
CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037
CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037
CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037
Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001
H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039
H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039
H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039
[14C]O2[18O]-2 2.040e-21 1.430e-21 -20.690 -20.845 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 4.596e-16
O[18O] 4.586e-16 4.594e-16 -15.339 -15.338 0.001
[18O]2 4.575e-19 4.583e-19 -18.340 -18.339 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.99* -126.85 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.82* -21.32 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.96* -137.82 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
[14C]O[18O](g) -16.83* -18.62 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.05* -18.34 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.13* -7.43 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.92* -4.73 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.82* -10.13 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.03* -124.89 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.57* -39.72 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.05* -12.94 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.75* -15.64 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 61.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.81e-02
Calcite 2.76e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.70e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.49e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.38e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.08e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.90e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.90e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.67e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.33e-15 1.04e-17 1.19e-13
Ca[14C]O2[18O](s) 2.05e-17 6.40e-20 7.31e-16
Ca[14C]O[18O]2(s) 4.21e-20 1.31e-22 1.50e-18
Ca[14C][18O]3(s) 2.88e-23 8.99e-26 1.03e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9878 permil
R(13C) 1.11407e-02 -3.5294 permil
R(14C) 1.19943e-13 10.2 pmc
R(18O) H2O(l) 1.99520e-03 -4.9893 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9893 permil
R(13C) CO2(aq) 1.10610e-02 -10.66 permil
R(14C) CO2(aq) 1.18231e-13 10.055 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9893 permil
R(13C) HCO3- 1.11572e-02 -2.053 permil
R(14C) HCO3- 1.20298e-13 10.23 pmc
R(18O) CO3-2 1.99520e-03 -4.9893 permil
R(13C) CO3-2 1.11412e-02 -3.4852 permil
R(14C) CO3-2 1.19953e-13 10.201 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11793e-02 -0.076447 permil
R(14C) Calcite 1.20775e-13 10.271 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7594e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 7.004e-16 6.984e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.293 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.862e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.851 -124.850 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.891e-40
H2 1.946e-40 1.949e-40 -39.711 -39.710 0.001
O(0) 2.192e-13
O2 1.091e-13 1.093e-13 -12.962 -12.961 0.001
O[18O] 4.355e-16 4.362e-16 -15.361 -15.360 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.807 -126.806 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.778 -137.777 0.001
[14C](4) 7.004e-16
H[14C]O3- 5.657e-16 5.176e-16 -15.247 -15.286 -0.039
[14C]O2 1.178e-16 1.180e-16 -15.929 -15.928 0.001
CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037
H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039
H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039
H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039
Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001
[14C]O[18O] 4.897e-19 4.905e-19 -18.310 -18.309 0.001
[14C]O3-2 3.357e-19 2.353e-19 -18.474 -18.628 -0.154
CaH[14C]O2[18O]+ 2.384e-20 2.188e-20 -19.623 -19.660 -0.037
CaH[14C]O[18O]O+ 2.384e-20 2.188e-20 -19.623 -19.660 -0.037
CaH[14C][18O]O2+ 2.384e-20 2.188e-20 -19.623 -19.660 -0.037
Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001
H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039
H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039
H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039
[14C]O2[18O]-2 2.009e-21 1.408e-21 -20.697 -20.851 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 4.364e-16
O[18O] 4.355e-16 4.362e-16 -15.361 -15.360 0.001
[18O]2 4.345e-19 4.352e-19 -18.362 -18.361 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -123.95* -126.81 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.82* -21.33 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -134.92* -137.78 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.46 -15.93 -1.47 [14C]O2
[14C]O[18O](g) -16.84* -18.63 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.07* -18.36 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.14* -7.43 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.93* -4.73 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.82* -10.13 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -121.99* -124.85 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.56* -39.71 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.07* -12.96 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.77* -15.66 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 62.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.86e-02
Calcite 2.81e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.73e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.55e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.43e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.14e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.93e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 3.97e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.71e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.34e-15 1.01e-17 1.17e-13
Ca[14C]O2[18O](s) 2.06e-17 6.21e-20 7.20e-16
Ca[14C]O[18O]2(s) 4.22e-20 1.28e-22 1.48e-18
Ca[14C][18O]3(s) 2.89e-23 8.73e-26 1.01e-21
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9876 permil
R(13C) 1.11411e-02 -3.4983 permil
R(14C) 1.18200e-13 10.052 pmc
R(18O) H2O(l) 1.99520e-03 -4.9891 permil
R(18O) OH- 1.92123e-03 -41.877 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9891 permil
R(13C) CO2(aq) 1.10614e-02 -10.629 permil
R(14C) CO2(aq) 1.16513e-13 9.9085 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9891 permil
R(13C) HCO3- 1.11576e-02 -2.0219 permil
R(14C) HCO3- 1.18549e-13 10.082 pmc
R(18O) CO3-2 1.99520e-03 -4.9891 permil
R(13C) CO3-2 1.11416e-02 -3.4541 permil
R(14C) CO3-2 1.18209e-13 10.053 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11797e-02 -0.045243 permil
R(14C) Calcite 1.19019e-13 10.122 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6922e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 6.902e-16 6.882e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.311 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.863e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.996 -124.995 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.579e-40
H2 1.790e-40 1.793e-40 -39.747 -39.747 0.001
O(0) 2.590e-13
O2 1.290e-13 1.292e-13 -12.889 -12.889 0.001
O[18O] 5.148e-16 5.156e-16 -15.288 -15.288 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.952 -126.951 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.929 -137.929 0.001
[14C](4) 6.902e-16
H[14C]O3- 5.575e-16 5.101e-16 -15.254 -15.292 -0.039
[14C]O2 1.161e-16 1.163e-16 -15.935 -15.935 0.001
CaH[14C]O3+ 1.178e-17 1.080e-17 -16.929 -16.966 -0.037
H[14C]O2[18O]- 1.112e-18 1.018e-18 -17.954 -17.992 -0.039
H[14C]O[18O]O- 1.112e-18 1.018e-18 -17.954 -17.992 -0.039
H[14C][18O]O2- 1.112e-18 1.018e-18 -17.954 -17.992 -0.039
Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001
[14C]O[18O] 4.826e-19 4.834e-19 -18.316 -18.316 0.001
[14C]O3-2 3.308e-19 2.319e-19 -18.480 -18.635 -0.154
CaH[14C]O2[18O]+ 2.350e-20 2.156e-20 -19.629 -19.666 -0.037
CaH[14C]O[18O]O+ 2.350e-20 2.156e-20 -19.629 -19.666 -0.037
CaH[14C][18O]O2+ 2.350e-20 2.156e-20 -19.629 -19.666 -0.037
Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001
H[14C]O[18O]2- 2.219e-21 2.031e-21 -20.654 -20.692 -0.039
H[14C][18O]2O- 2.219e-21 2.031e-21 -20.654 -20.692 -0.039
H[14C][18O]O[18O]- 2.219e-21 2.031e-21 -20.654 -20.692 -0.039
[14C]O2[18O]-2 1.980e-21 1.388e-21 -20.703 -20.858 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.158e-16
O[18O] 5.148e-16 5.156e-16 -15.288 -15.288 0.001
[18O]2 5.135e-19 5.144e-19 -18.289 -18.289 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.09* -126.95 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.83* -21.33 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.07* -137.93 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.47 -15.93 -1.47 [14C]O2
[14C]O[18O](g) -16.85* -18.63 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.00* -18.29 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.14* -7.44 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.93* -4.74 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.83* -10.14 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.14* -125.00 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.60* -39.75 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.00* -12.89 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.70* -15.59 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 63.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.91e-02
Calcite 2.86e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.76e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.61e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.47e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.19e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 1.97e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.04e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.76e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.35e-15 9.80e-18 1.15e-13
Ca[14C]O2[18O](s) 2.06e-17 6.03e-20 7.10e-16
Ca[14C]O[18O]2(s) 4.23e-20 1.24e-22 1.46e-18
Ca[14C][18O]3(s) 2.90e-23 8.48e-26 9.97e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9875 permil
R(13C) 1.11414e-02 -3.4681 permil
R(14C) 1.16507e-13 9.908 pmc
R(18O) H2O(l) 1.99520e-03 -4.989 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.989 permil
R(13C) CO2(aq) 1.10617e-02 -10.599 permil
R(14C) CO2(aq) 1.14844e-13 9.7666 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.989 permil
R(13C) HCO3- 1.11579e-02 -1.9916 permil
R(14C) HCO3- 1.16851e-13 9.9373 pmc
R(18O) CO3-2 1.99520e-03 -4.989 permil
R(13C) CO3-2 1.11419e-02 -3.4239 permil
R(14C) CO3-2 1.16516e-13 9.9088 pmc
R(18O) Calcite 2.05264e-03 23.657 permil
R(13C) Calcite 1.11800e-02 -0.014933 permil
R(14C) Calcite 1.17314e-13 9.9767 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2305e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7798e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 6.804e-16 6.784e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.302 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.927 -124.926 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.724e-40
H2 1.862e-40 1.865e-40 -39.730 -39.729 0.001
O(0) 2.393e-13
O2 1.192e-13 1.194e-13 -12.924 -12.923 0.001
O[18O] 4.755e-16 4.763e-16 -15.323 -15.322 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.883 -126.882 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.867 -137.866 0.001
[14C](4) 6.804e-16
H[14C]O3- 5.495e-16 5.028e-16 -15.260 -15.299 -0.039
[14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001
CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037
H[14C]O2[18O]- 1.096e-18 1.003e-18 -17.960 -17.999 -0.039
H[14C]O[18O]O- 1.096e-18 1.003e-18 -17.960 -17.999 -0.039
H[14C][18O]O2- 1.096e-18 1.003e-18 -17.960 -17.999 -0.039
Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001
[14C]O[18O] 4.757e-19 4.765e-19 -18.323 -18.322 0.001
[14C]O3-2 3.261e-19 2.286e-19 -18.487 -18.641 -0.154
CaH[14C]O2[18O]+ 2.316e-20 2.125e-20 -19.635 -19.673 -0.037
CaH[14C]O[18O]O+ 2.316e-20 2.125e-20 -19.635 -19.673 -0.037
CaH[14C][18O]O2+ 2.316e-20 2.125e-20 -19.635 -19.673 -0.037
Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001
H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039
H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039
H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039
[14C]O2[18O]-2 1.952e-21 1.368e-21 -20.710 -20.864 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 4.764e-16
O[18O] 4.755e-16 4.763e-16 -15.323 -15.322 0.001
[18O]2 4.743e-19 4.751e-19 -18.324 -18.323 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.02* -126.88 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.84* -21.34 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.01* -137.87 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.47 -15.94 -1.47 [14C]O2
[14C]O[18O](g) -16.85* -18.64 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.03* -18.32 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.15* -7.45 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.94* -4.75 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.84* -10.15 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.07* -124.93 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.58* -39.73 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.03* -12.92 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.73* -15.62 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 64.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.96e-02
Calcite 2.91e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.79e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.67e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.51e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.25e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.00e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.11e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.81e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.36e-15 9.52e-18 1.14e-13
Ca[14C]O2[18O](s) 2.07e-17 5.86e-20 7.00e-16
Ca[14C]O[18O]2(s) 4.25e-20 1.20e-22 1.44e-18
Ca[14C][18O]3(s) 2.91e-23 8.24e-26 9.83e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9873 permil
R(13C) 1.11418e-02 -3.4388 permil
R(14C) 1.14861e-13 9.7681 pmc
R(18O) H2O(l) 1.99520e-03 -4.9889 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9889 permil
R(13C) CO2(aq) 1.10620e-02 -10.57 permil
R(14C) CO2(aq) 1.13222e-13 9.6287 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9889 permil
R(13C) HCO3- 1.11583e-02 -1.9622 permil
R(14C) HCO3- 1.15201e-13 9.7969 pmc
R(18O) CO3-2 1.99520e-03 -4.9889 permil
R(13C) CO3-2 1.11422e-02 -3.3945 permil
R(14C) CO3-2 1.14870e-13 9.7688 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11804e-02 0.014522 permil
R(14C) Calcite 1.15658e-13 9.8358 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2854e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6541e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.506e-05 6.487e-05
[14C] 6.707e-16 6.688e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.309 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -124.984 -124.983 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.603e-40
H2 1.802e-40 1.805e-40 -39.744 -39.744 0.001
O(0) 2.555e-13
O2 1.273e-13 1.275e-13 -12.895 -12.895 0.001
O[18O] 5.078e-16 5.087e-16 -15.294 -15.294 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.940 -126.939 0.001
[13C](4) 6.506e-05
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.118e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -137.930 -137.929 0.001
[14C](4) 6.707e-16
H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039
[14C]O2 1.128e-16 1.130e-16 -15.948 -15.947 0.001
CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037
H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039
H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039
H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039
Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001
[14C]O[18O] 4.690e-19 4.698e-19 -18.329 -18.328 0.001
[14C]O3-2 3.215e-19 2.253e-19 -18.493 -18.647 -0.154
CaH[14C]O2[18O]+ 2.283e-20 2.095e-20 -19.641 -19.679 -0.037
CaH[14C]O[18O]O+ 2.283e-20 2.095e-20 -19.641 -19.679 -0.037
CaH[14C][18O]O2+ 2.283e-20 2.095e-20 -19.641 -19.679 -0.037
Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001
H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039
H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039
H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039
[14C]O2[18O]-2 1.924e-21 1.349e-21 -20.716 -20.870 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.089e-16
O[18O] 5.078e-16 5.087e-16 -15.294 -15.294 0.001
[18O]2 5.066e-19 5.075e-19 -18.295 -18.295 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.08* -126.94 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.84* -21.35 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.07* -137.93 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
[14C]O[18O](g) -16.86* -18.65 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -16.00* -18.29 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.15* -7.45 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.94* -4.75 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.84* -10.15 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.12* -124.98 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.59* -39.74 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -10.00* -12.89 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.70* -15.59 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 65.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.01e-02
Calcite 2.95e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.82e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.73e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.55e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.30e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.03e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.17e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.86e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.37e-15 9.26e-18 1.12e-13
Ca[14C]O2[18O](s) 2.07e-17 5.70e-20 6.90e-16
Ca[14C]O[18O]2(s) 4.26e-20 1.17e-22 1.42e-18
Ca[14C][18O]3(s) 2.91e-23 8.01e-26 9.69e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9872 permil
R(13C) 1.11421e-02 -3.4102 permil
R(14C) 1.13262e-13 9.632 pmc
R(18O) H2O(l) 1.99520e-03 -4.9887 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9887 permil
R(13C) CO2(aq) 1.10623e-02 -10.542 permil
R(14C) CO2(aq) 1.11646e-13 9.4946 pmc
R(18O) CO2(aq) 2.07916e-03 36.885 permil
R(18O) HCO3- 1.99520e-03 -4.9887 permil
R(13C) HCO3- 1.11586e-02 -1.9337 permil
R(14C) HCO3- 1.13597e-13 9.6605 pmc
R(18O) CO3-2 1.99520e-03 -4.9887 permil
R(13C) CO3-2 1.11426e-02 -3.366 permil
R(14C) CO3-2 1.13271e-13 9.6328 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11807e-02 0.043157 permil
R(14C) Calcite 1.14047e-13 9.6988 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.614e-16 6.595e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.320 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.072 -125.071 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.426e-40
H2 1.713e-40 1.716e-40 -39.766 -39.765 0.001
O(0) 2.826e-13
O2 1.408e-13 1.410e-13 -12.852 -12.851 0.001
O[18O] 5.617e-16 5.626e-16 -15.250 -15.250 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.028 -127.027 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.024 -138.023 0.001
[14C](4) 6.614e-16
H[14C]O3- 5.342e-16 4.888e-16 -15.272 -15.311 -0.039
[14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001
CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037
H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039
H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039
H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039
Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001
[14C]O[18O] 4.625e-19 4.632e-19 -18.335 -18.334 0.001
[14C]O3-2 3.170e-19 2.222e-19 -18.499 -18.653 -0.154
CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.648 -19.685 -0.037
CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.648 -19.685 -0.037
CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.648 -19.685 -0.037
Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001
H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039
[14C]O2[18O]-2 1.898e-21 1.330e-21 -20.722 -20.876 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.628e-16
O[18O] 5.617e-16 5.626e-16 -15.250 -15.250 0.001
[18O]2 5.603e-19 5.613e-19 -18.252 -18.251 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.17* -127.03 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.85* -21.35 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.16* -138.02 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
[14C]O[18O](g) -16.87* -18.65 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.96* -18.25 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.16* -7.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.95* -4.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.85* -10.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.21* -125.07 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.62* -39.77 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.96* -12.85 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.66* -15.55 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 66.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.06e-02
Calcite 3.00e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.85e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.80e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.60e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.36e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.07e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.24e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.90e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.38e-15 9.00e-18 1.11e-13
Ca[14C]O2[18O](s) 2.08e-17 5.54e-20 6.81e-16
Ca[14C]O[18O]2(s) 4.27e-20 1.14e-22 1.40e-18
Ca[14C][18O]3(s) 2.92e-23 7.79e-26 9.56e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9871 permil
R(13C) 1.11424e-02 -3.3825 permil
R(14C) 1.11706e-13 9.4997 pmc
R(18O) H2O(l) 1.99520e-03 -4.9886 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9886 permil
R(13C) CO2(aq) 1.10626e-02 -10.514 permil
R(14C) CO2(aq) 1.10112e-13 9.3642 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9886 permil
R(13C) HCO3- 1.11589e-02 -1.9059 permil
R(14C) HCO3- 1.12036e-13 9.5278 pmc
R(18O) CO3-2 1.99520e-03 -4.9886 permil
R(13C) CO3-2 1.11429e-02 -3.3382 permil
R(14C) CO3-2 1.11715e-13 9.5005 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11810e-02 0.071005 permil
R(14C) Calcite 1.12481e-13 9.5656 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7292e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.523e-16 6.504e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.330 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.152 -125.151 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.272e-40
H2 1.636e-40 1.639e-40 -39.786 -39.786 0.001
O(0) 3.100e-13
O2 1.544e-13 1.546e-13 -12.811 -12.811 0.001
O[18O] 6.160e-16 6.171e-16 -15.210 -15.210 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.108 -127.107 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.110 -138.109 0.001
[14C](4) 6.523e-16
H[14C]O3- 5.269e-16 4.821e-16 -15.278 -15.317 -0.039
[14C]O2 1.097e-16 1.099e-16 -15.960 -15.959 0.001
CaH[14C]O3+ 1.113e-17 1.021e-17 -16.953 -16.991 -0.037
H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039
H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039
H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039
Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001
[14C]O[18O] 4.561e-19 4.569e-19 -18.341 -18.340 0.001
[14C]O3-2 3.127e-19 2.192e-19 -18.505 -18.659 -0.154
CaH[14C]O2[18O]+ 2.221e-20 2.037e-20 -19.654 -19.691 -0.037
CaH[14C]O[18O]O+ 2.221e-20 2.037e-20 -19.654 -19.691 -0.037
CaH[14C][18O]O2+ 2.221e-20 2.037e-20 -19.654 -19.691 -0.037
Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001
H[14C]O[18O]2- 2.097e-21 1.919e-21 -20.678 -20.717 -0.039
H[14C][18O]2O- 2.097e-21 1.919e-21 -20.678 -20.717 -0.039
H[14C][18O]O[18O]- 2.097e-21 1.919e-21 -20.678 -20.717 -0.039
[14C]O2[18O]-2 1.871e-21 1.312e-21 -20.728 -20.882 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.173e-16
O[18O] 6.160e-16 6.171e-16 -15.210 -15.210 0.001
[18O]2 6.146e-19 6.156e-19 -18.211 -18.211 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.25* -127.11 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.86* -21.36 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.25* -138.11 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.49 -15.96 -1.47 [14C]O2
[14C]O[18O](g) -16.87* -18.66 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.92* -18.21 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.17* -7.46 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.96* -4.76 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.85* -10.16 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.29* -125.15 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.64* -39.79 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.92* -12.81 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.62* -15.51 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 67.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.11e-02
Calcite 3.05e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.88e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.86e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.64e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.41e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.10e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.31e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 2.95e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.39e-15 8.76e-18 1.09e-13
Ca[14C]O2[18O](s) 2.09e-17 5.39e-20 6.72e-16
Ca[14C]O[18O]2(s) 4.28e-20 1.11e-22 1.38e-18
Ca[14C][18O]3(s) 2.93e-23 7.58e-26 9.43e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9869 permil
R(13C) 1.11427e-02 -3.3555 permil
R(14C) 1.10193e-13 9.371 pmc
R(18O) H2O(l) 1.99520e-03 -4.9885 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.019 permil
R(18O) O2(aq) 1.99520e-03 -4.9885 permil
R(13C) CO2(aq) 1.10629e-02 -10.487 permil
R(14C) CO2(aq) 1.08620e-13 9.2373 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9885 permil
R(13C) HCO3- 1.11592e-02 -1.8788 permil
R(14C) HCO3- 1.10518e-13 9.3987 pmc
R(18O) CO3-2 1.99520e-03 -4.9885 permil
R(13C) CO3-2 1.11432e-02 -3.3112 permil
R(14C) CO3-2 1.10201e-13 9.3718 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11813e-02 0.0981 permil
R(14C) Calcite 1.10957e-13 9.436 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8774e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.435e-16 6.416e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.321 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.076 -125.075 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.418e-40
H2 1.709e-40 1.712e-40 -39.767 -39.767 0.001
O(0) 2.841e-13
O2 1.415e-13 1.417e-13 -12.849 -12.849 0.001
O[18O] 5.646e-16 5.655e-16 -15.248 -15.248 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.032 -127.031 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.040 -138.039 0.001
[14C](4) 6.435e-16
H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039
[14C]O2 1.082e-16 1.084e-16 -15.966 -15.965 0.001
CaH[14C]O3+ 1.098e-17 1.007e-17 -16.959 -16.997 -0.037
H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039
H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039
H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039
Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001
[14C]O[18O] 4.499e-19 4.507e-19 -18.347 -18.346 0.001
[14C]O3-2 3.084e-19 2.162e-19 -18.511 -18.665 -0.154
CaH[14C]O2[18O]+ 2.191e-20 2.010e-20 -19.659 -19.697 -0.037
CaH[14C]O[18O]O+ 2.191e-20 2.010e-20 -19.659 -19.697 -0.037
CaH[14C][18O]O2+ 2.191e-20 2.010e-20 -19.659 -19.697 -0.037
Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001
H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039
H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039
H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039
[14C]O2[18O]-2 1.846e-21 1.294e-21 -20.734 -20.888 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.657e-16
O[18O] 5.646e-16 5.655e-16 -15.248 -15.248 0.001
[18O]2 5.632e-19 5.642e-19 -18.249 -18.249 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.17* -127.03 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.86* -21.37 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.18* -138.04 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.50 -15.97 -1.47 [14C]O2
[14C]O[18O](g) -16.88* -18.67 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.96* -18.25 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.17* -7.47 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.96* -4.77 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.86* -10.17 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.22* -125.08 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.62* -39.77 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.96* -12.85 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.66* -15.55 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 68.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.16e-02
Calcite 3.10e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.91e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.92e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.68e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.47e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.14e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.38e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.00e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.40e-15 8.52e-18 1.08e-13
Ca[14C]O2[18O](s) 2.09e-17 5.25e-20 6.63e-16
Ca[14C]O[18O]2(s) 4.29e-20 1.08e-22 1.36e-18
Ca[14C][18O]3(s) 2.94e-23 7.37e-26 9.31e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9868 permil
R(13C) 1.11430e-02 -3.3292 permil
R(14C) 1.08720e-13 9.2458 pmc
R(18O) H2O(l) 1.99520e-03 -4.9883 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9883 permil
R(13C) CO2(aq) 1.10632e-02 -10.461 permil
R(14C) CO2(aq) 1.07168e-13 9.1138 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9883 permil
R(13C) HCO3- 1.11595e-02 -1.8525 permil
R(14C) HCO3- 1.09041e-13 9.2731 pmc
R(18O) CO3-2 1.99520e-03 -4.9883 permil
R(13C) CO3-2 1.11435e-02 -3.2849 permil
R(14C) CO3-2 1.08728e-13 9.2465 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11816e-02 0.12447 permil
R(14C) Calcite 1.09473e-13 9.3099 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2786e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.349e-16 6.330e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.332 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.169 -125.168 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.240e-40
H2 1.620e-40 1.623e-40 -39.790 -39.790 0.001
O(0) 3.160e-13
O2 1.574e-13 1.576e-13 -12.803 -12.802 0.001
O[18O] 6.280e-16 6.291e-16 -15.202 -15.201 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.125 -127.124 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.138 -138.138 0.001
[14C](4) 6.349e-16
H[14C]O3- 5.128e-16 4.692e-16 -15.290 -15.329 -0.039
[14C]O2 1.068e-16 1.069e-16 -15.972 -15.971 0.001
CaH[14C]O3+ 1.083e-17 9.938e-18 -16.965 -17.003 -0.037
H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039
H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039
H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039
Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001
[14C]O[18O] 4.439e-19 4.446e-19 -18.353 -18.352 0.001
[14C]O3-2 3.043e-19 2.133e-19 -18.517 -18.671 -0.154
CaH[14C]O2[18O]+ 2.161e-20 1.983e-20 -19.665 -19.703 -0.037
CaH[14C]O[18O]O+ 2.161e-20 1.983e-20 -19.665 -19.703 -0.037
CaH[14C][18O]O2+ 2.161e-20 1.983e-20 -19.665 -19.703 -0.037
Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001
H[14C]O[18O]2- 2.041e-21 1.868e-21 -20.690 -20.729 -0.039
H[14C][18O]2O- 2.041e-21 1.868e-21 -20.690 -20.729 -0.039
H[14C][18O]O[18O]- 2.041e-21 1.868e-21 -20.690 -20.729 -0.039
[14C]O2[18O]-2 1.821e-21 1.277e-21 -20.740 -20.894 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.293e-16
O[18O] 6.280e-16 6.291e-16 -15.202 -15.201 0.001
[18O]2 6.265e-19 6.275e-19 -18.203 -18.202 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.26* -127.12 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.87* -21.37 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.28* -138.14 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.50 -15.97 -1.47 [14C]O2
[14C]O[18O](g) -16.88* -18.67 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.91* -18.20 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.18* -7.48 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.97* -4.78 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.87* -10.18 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.31* -125.17 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.64* -39.79 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.91* -12.80 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.61* -15.50 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 69.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.21e-02
Calcite 3.15e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.94e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 3.98e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.72e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.52e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.17e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.45e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.05e-12 4.76e-14 9.50e-11
Ca[14C]O3(s) 3.40e-15 8.30e-18 1.06e-13
Ca[14C]O2[18O](s) 2.10e-17 5.11e-20 6.54e-16
Ca[14C]O[18O]2(s) 4.30e-20 1.05e-22 1.34e-18
Ca[14C][18O]3(s) 2.94e-23 7.18e-26 9.18e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9867 permil
R(13C) 1.11433e-02 -3.3036 permil
R(14C) 1.07286e-13 9.1238 pmc
R(18O) H2O(l) 1.99520e-03 -4.9882 permil
R(18O) OH- 1.92123e-03 -41.876 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9882 permil
R(13C) CO2(aq) 1.10635e-02 -10.436 permil
R(14C) CO2(aq) 1.05755e-13 8.9936 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9882 permil
R(13C) HCO3- 1.11598e-02 -1.8269 permil
R(14C) HCO3- 1.07603e-13 9.1508 pmc
R(18O) CO3-2 1.99520e-03 -4.9882 permil
R(13C) CO3-2 1.11438e-02 -3.2594 permil
R(14C) CO3-2 1.07294e-13 9.1245 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11819e-02 0.15015 permil
R(14C) Calcite 1.08029e-13 9.187 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6496e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.265e-16 6.247e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.342 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.246 -125.245 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.099e-40
H2 1.550e-40 1.552e-40 -39.810 -39.809 0.001
O(0) 3.455e-13
O2 1.721e-13 1.723e-13 -12.764 -12.764 0.001
O[18O] 6.866e-16 6.877e-16 -15.163 -15.163 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.202 -127.201 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.222 -138.221 0.001
[14C](4) 6.265e-16
H[14C]O3- 5.060e-16 4.630e-16 -15.296 -15.334 -0.039
[14C]O2 1.053e-16 1.055e-16 -15.977 -15.977 0.001
CaH[14C]O3+ 1.069e-17 9.807e-18 -16.971 -17.008 -0.037
H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039
H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039
H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039
Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001
[14C]O[18O] 4.381e-19 4.388e-19 -18.358 -18.358 0.001
[14C]O3-2 3.003e-19 2.105e-19 -18.522 -18.677 -0.154
CaH[14C]O2[18O]+ 2.133e-20 1.957e-20 -19.671 -19.708 -0.037
CaH[14C]O[18O]O+ 2.133e-20 1.957e-20 -19.671 -19.708 -0.037
CaH[14C][18O]O2+ 2.133e-20 1.957e-20 -19.671 -19.708 -0.037
Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001
H[14C]O[18O]2- 2.014e-21 1.843e-21 -20.696 -20.734 -0.039
H[14C][18O]2O- 2.014e-21 1.843e-21 -20.696 -20.734 -0.039
H[14C][18O]O[18O]- 2.014e-21 1.843e-21 -20.696 -20.734 -0.039
[14C]O2[18O]-2 1.797e-21 1.260e-21 -20.745 -20.900 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.879e-16
O[18O] 6.866e-16 6.877e-16 -15.163 -15.163 0.001
[18O]2 6.849e-19 6.861e-19 -18.164 -18.164 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.34* -127.20 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.87* -21.38 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.36* -138.22 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.51 -15.98 -1.47 [14C]O2
[14C]O[18O](g) -16.89* -18.68 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.87* -18.16 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.18* -7.48 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.97* -4.78 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.87* -10.18 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.39* -125.25 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.66* -39.81 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.87* -12.76 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.57* -15.46 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 70.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.26e-02
Calcite 3.20e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 1.97e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.04e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.77e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.58e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.20e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.52e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.09e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.41e-15 8.08e-18 1.05e-13
Ca[14C]O2[18O](s) 2.10e-17 4.98e-20 6.45e-16
Ca[14C]O[18O]2(s) 4.31e-20 1.02e-22 1.32e-18
Ca[14C][18O]3(s) 2.95e-23 6.99e-26 9.06e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9865 permil
R(13C) 1.11435e-02 -3.2787 permil
R(14C) 1.05889e-13 9.005 pmc
R(18O) H2O(l) 1.99520e-03 -4.988 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.988 permil
R(13C) CO2(aq) 1.10638e-02 -10.411 permil
R(14C) CO2(aq) 1.04378e-13 8.8765 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.988 permil
R(13C) HCO3- 1.11601e-02 -1.8019 permil
R(14C) HCO3- 1.06202e-13 9.0316 pmc
R(18O) CO3-2 1.99520e-03 -4.988 permil
R(13C) CO3-2 1.11440e-02 -3.2344 permil
R(14C) CO3-2 1.05897e-13 9.0057 pmc
R(18O) Calcite 2.05264e-03 23.658 permil
R(13C) Calcite 1.11822e-02 0.17515 permil
R(14C) Calcite 1.06623e-13 9.0674 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7735e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.507e-05 6.488e-05
[14C] 6.183e-16 6.165e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.347 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.865e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.288 -125.287 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.025e-40
H2 1.513e-40 1.515e-40 -39.820 -39.820 0.001
O(0) 3.626e-13
O2 1.806e-13 1.809e-13 -12.743 -12.743 0.001
O[18O] 7.205e-16 7.217e-16 -15.142 -15.142 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.244 -127.243 0.001
[13C](4) 6.507e-05
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.269 -138.269 0.001
[14C](4) 6.183e-16
H[14C]O3- 4.995e-16 4.570e-16 -15.302 -15.340 -0.039
[14C]O2 1.040e-16 1.041e-16 -15.983 -15.982 0.001
CaH[14C]O3+ 1.055e-17 9.679e-18 -16.977 -17.014 -0.037
H[14C]O2[18O]- 9.965e-19 9.118e-19 -18.002 -18.040 -0.039
H[14C]O[18O]O- 9.965e-19 9.118e-19 -18.002 -18.040 -0.039
H[14C][18O]O2- 9.965e-19 9.118e-19 -18.002 -18.040 -0.039
Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001
[14C]O[18O] 4.324e-19 4.331e-19 -18.364 -18.363 0.001
[14C]O3-2 2.964e-19 2.077e-19 -18.528 -18.682 -0.154
CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037
CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037
CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037
Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001
H[14C]O[18O]2- 1.988e-21 1.819e-21 -20.702 -20.740 -0.039
H[14C][18O]2O- 1.988e-21 1.819e-21 -20.702 -20.740 -0.039
H[14C][18O]O[18O]- 1.988e-21 1.819e-21 -20.702 -20.740 -0.039
[14C]O2[18O]-2 1.774e-21 1.243e-21 -20.751 -20.905 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.220e-16
O[18O] 7.205e-16 7.217e-16 -15.142 -15.142 0.001
[18O]2 7.188e-19 7.200e-19 -18.143 -18.143 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.38* -127.24 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.88* -21.38 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.41* -138.27 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.51 -15.98 -1.47 [14C]O2
[14C]O[18O](g) -16.90* -18.68 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.85* -18.14 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.19* -7.49 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.98* -4.79 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.88* -10.19 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.43* -125.29 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.67* -39.82 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.85* -12.74 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.55* -15.44 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 71.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.31e-02
Calcite 3.25e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.00e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.11e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.81e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.63e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.24e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.59e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.14e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.42e-15 7.88e-18 1.03e-13
Ca[14C]O2[18O](s) 2.11e-17 4.85e-20 6.37e-16
Ca[14C]O[18O]2(s) 4.32e-20 9.96e-23 1.31e-18
Ca[14C][18O]3(s) 2.96e-23 6.81e-26 8.95e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9864 permil
R(13C) 1.11438e-02 -3.2544 permil
R(14C) 1.04528e-13 8.8893 pmc
R(18O) H2O(l) 1.99520e-03 -4.9879 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9879 permil
R(13C) CO2(aq) 1.10641e-02 -10.387 permil
R(14C) CO2(aq) 1.03036e-13 8.7624 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9879 permil
R(13C) HCO3- 1.11603e-02 -1.7776 permil
R(14C) HCO3- 1.04837e-13 8.9156 pmc
R(18O) CO3-2 1.99520e-03 -4.9879 permil
R(13C) CO3-2 1.11443e-02 -3.2102 permil
R(14C) CO3-2 1.04536e-13 8.89 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11824e-02 0.19952 permil
R(14C) Calcite 1.05253e-13 8.9509 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.778e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 6.104e-16 6.086e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.354 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.866e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.343 -125.342 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.931e-40
H2 1.466e-40 1.468e-40 -39.834 -39.833 0.001
O(0) 3.862e-13
O2 1.923e-13 1.926e-13 -12.716 -12.715 0.001
O[18O] 7.675e-16 7.687e-16 -15.115 -15.114 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.299 -127.298 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.330 -138.329 0.001
[14C](4) 6.104e-16
H[14C]O3- 4.930e-16 4.511e-16 -15.307 -15.346 -0.039
[14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001
CaH[14C]O3+ 1.041e-17 9.555e-18 -16.982 -17.020 -0.037
H[14C]O2[18O]- 9.837e-19 9.001e-19 -18.007 -18.046 -0.039
H[14C]O[18O]O- 9.837e-19 9.001e-19 -18.007 -18.046 -0.039
H[14C][18O]O2- 9.837e-19 9.001e-19 -18.007 -18.046 -0.039
Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001
[14C]O[18O] 4.268e-19 4.275e-19 -18.370 -18.369 0.001
[14C]O3-2 2.926e-19 2.051e-19 -18.534 -18.688 -0.154
CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037
CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037
CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037
Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001
H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039
H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039
H[14C][18O]O[18O]- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039
[14C]O2[18O]-2 1.751e-21 1.227e-21 -20.757 -20.911 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.690e-16
O[18O] 7.675e-16 7.687e-16 -15.115 -15.114 0.001
[18O]2 7.656e-19 7.669e-19 -18.116 -18.115 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.44* -127.30 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.88* -21.39 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.47* -138.33 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
[14C]O[18O](g) -16.90* -18.69 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.82* -18.12 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.20* -7.49 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.99* -4.79 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.88* -10.19 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.48* -125.34 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.68* -39.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.82* -12.72 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.52* -15.42 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 72.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.36e-02
Calcite 3.30e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.03e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.17e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.85e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.69e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.27e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.66e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.19e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.43e-15 7.68e-18 1.02e-13
Ca[14C]O2[18O](s) 2.11e-17 4.73e-20 6.29e-16
Ca[14C]O[18O]2(s) 4.33e-20 9.70e-23 1.29e-18
Ca[14C][18O]3(s) 2.96e-23 6.64e-26 8.83e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9862 permil
R(13C) 1.11441e-02 -3.2307 permil
R(14C) 1.03202e-13 8.7765 pmc
R(18O) H2O(l) 1.99520e-03 -4.9878 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9878 permil
R(13C) CO2(aq) 1.10643e-02 -10.364 permil
R(14C) CO2(aq) 1.01729e-13 8.6512 pmc
R(18O) CO2(aq) 2.07916e-03 36.886 permil
R(18O) HCO3- 1.99520e-03 -4.9878 permil
R(13C) HCO3- 1.11606e-02 -1.7539 permil
R(14C) HCO3- 1.03507e-13 8.8024 pmc
R(18O) CO3-2 1.99520e-03 -4.9878 permil
R(13C) CO3-2 1.11446e-02 -3.1865 permil
R(14C) CO3-2 1.03210e-13 8.7772 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11827e-02 0.22326 permil
R(14C) Calcite 1.03917e-13 8.8373 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.572e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 6.027e-16 6.009e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.356 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.356 -125.355 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.909e-40
H2 1.455e-40 1.457e-40 -39.837 -39.837 0.001
O(0) 3.921e-13
O2 1.953e-13 1.956e-13 -12.709 -12.709 0.001
O[18O] 7.793e-16 7.805e-16 -15.108 -15.108 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.312 -127.311 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.348 -138.348 0.001
[14C](4) 6.027e-16
H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039
[14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001
CaH[14C]O3+ 1.028e-17 9.434e-18 -16.988 -17.025 -0.037
H[14C]O2[18O]- 9.712e-19 8.887e-19 -18.013 -18.051 -0.039
H[14C]O[18O]O- 9.712e-19 8.887e-19 -18.013 -18.051 -0.039
H[14C][18O]O2- 9.712e-19 8.887e-19 -18.013 -18.051 -0.039
Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001
[14C]O[18O] 4.214e-19 4.221e-19 -18.375 -18.375 0.001
[14C]O3-2 2.889e-19 2.025e-19 -18.539 -18.694 -0.154
CaH[14C]O2[18O]+ 2.052e-20 1.882e-20 -19.688 -19.725 -0.037
CaH[14C]O[18O]O+ 2.052e-20 1.882e-20 -19.688 -19.725 -0.037
CaH[14C][18O]O2+ 2.052e-20 1.882e-20 -19.688 -19.725 -0.037
Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001
H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039
H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039
H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039
[14C]O2[18O]-2 1.729e-21 1.212e-21 -20.762 -20.917 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.808e-16
O[18O] 7.793e-16 7.805e-16 -15.108 -15.108 0.001
[18O]2 7.774e-19 7.787e-19 -18.109 -18.109 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.45* -127.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.89* -21.39 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.49* -138.35 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
[14C]O[18O](g) -16.91* -18.69 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.82* -18.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.20* -7.50 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -12.99* -4.80 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.89* -10.20 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.50* -125.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.82* -12.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.52* -15.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 73.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.41e-02
Calcite 3.35e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.06e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.23e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.89e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.74e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.31e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.73e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.24e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.43e-15 7.48e-18 1.01e-13
Ca[14C]O2[18O](s) 2.12e-17 4.61e-20 6.21e-16
Ca[14C]O[18O]2(s) 4.34e-20 9.46e-23 1.27e-18
Ca[14C][18O]3(s) 2.97e-23 6.47e-26 8.72e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9861 permil
R(13C) 1.11443e-02 -3.2077 permil
R(14C) 1.01909e-13 8.6665 pmc
R(18O) H2O(l) 1.99520e-03 -4.9876 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9876 permil
R(13C) CO2(aq) 1.10646e-02 -10.341 permil
R(14C) CO2(aq) 1.00454e-13 8.5428 pmc
R(18O) CO2(aq) 2.07916e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9876 permil
R(13C) HCO3- 1.11608e-02 -1.7308 permil
R(14C) HCO3- 1.02210e-13 8.6921 pmc
R(18O) CO3-2 1.99520e-03 -4.9876 permil
R(13C) CO3-2 1.11448e-02 -3.1634 permil
R(14C) CO3-2 1.01917e-13 8.6672 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11830e-02 0.24641 permil
R(14C) Calcite 1.02615e-13 8.7266 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.951e-16 5.934e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.360 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.387 -125.386 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.858e-40
H2 1.429e-40 1.431e-40 -39.845 -39.844 0.001
O(0) 4.064e-13
O2 2.024e-13 2.027e-13 -12.694 -12.693 0.001
O[18O] 8.076e-16 8.089e-16 -15.093 -15.092 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.343 -127.342 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.385 -138.384 0.001
[14C](4) 5.951e-16
H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039
[14C]O2 1.001e-16 1.002e-16 -16.000 -15.999 0.001
CaH[14C]O3+ 1.015e-17 9.316e-18 -16.993 -17.031 -0.037
H[14C]O2[18O]- 9.590e-19 8.775e-19 -18.018 -18.057 -0.039
H[14C]O[18O]O- 9.590e-19 8.775e-19 -18.018 -18.057 -0.039
H[14C][18O]O2- 9.590e-19 8.775e-19 -18.018 -18.057 -0.039
Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001
[14C]O[18O] 4.161e-19 4.168e-19 -18.381 -18.380 0.001
[14C]O3-2 2.852e-19 1.999e-19 -18.545 -18.699 -0.154
CaH[14C]O2[18O]+ 2.026e-20 1.859e-20 -19.693 -19.731 -0.037
CaH[14C]O[18O]O+ 2.026e-20 1.859e-20 -19.693 -19.731 -0.037
CaH[14C][18O]O2+ 2.026e-20 1.859e-20 -19.693 -19.731 -0.037
Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001
H[14C]O[18O]2- 1.913e-21 1.751e-21 -20.718 -20.757 -0.039
H[14C][18O]2O- 1.913e-21 1.751e-21 -20.718 -20.757 -0.039
H[14C][18O]O[18O]- 1.913e-21 1.751e-21 -20.718 -20.757 -0.039
[14C]O2[18O]-2 1.707e-21 1.197e-21 -20.768 -20.922 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.092e-16
O[18O] 8.076e-16 8.089e-16 -15.093 -15.092 0.001
[18O]2 8.057e-19 8.070e-19 -18.094 -18.093 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.48* -127.34 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.90* -21.40 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.52* -138.38 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.53 -16.00 -1.47 [14C]O2
[14C]O[18O](g) -16.91* -18.70 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.80* -18.09 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.21* -7.50 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.00* -4.80 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.89* -10.20 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.53* -125.39 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.80* -12.69 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.50* -15.39 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 74.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.46e-02
Calcite 3.40e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.09e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.29e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.94e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.80e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.34e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.80e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.28e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.44e-15 7.30e-18 9.96e-14
Ca[14C]O2[18O](s) 2.12e-17 4.49e-20 6.13e-16
Ca[14C]O[18O]2(s) 4.35e-20 9.23e-23 1.26e-18
Ca[14C][18O]3(s) 2.98e-23 6.31e-26 8.61e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.986 permil
R(13C) 1.11446e-02 -3.1852 permil
R(14C) 1.00647e-13 8.5593 pmc
R(18O) H2O(l) 1.99520e-03 -4.9875 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.02 permil
R(18O) O2(aq) 1.99520e-03 -4.9875 permil
R(13C) CO2(aq) 1.10648e-02 -10.318 permil
R(14C) CO2(aq) 9.92111e-14 8.4371 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9875 permil
R(13C) HCO3- 1.11611e-02 -1.7083 permil
R(14C) HCO3- 1.00945e-13 8.5846 pmc
R(18O) CO3-2 1.99520e-03 -4.9875 permil
R(13C) CO3-2 1.11451e-02 -3.1409 permil
R(14C) CO3-2 1.00655e-13 8.5599 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11832e-02 0.26899 permil
R(14C) Calcite 1.01345e-13 8.6186 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.273e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6859e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.877e-16 5.860e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.365 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.864e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.429 -125.429 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.788e-40
H2 1.394e-40 1.397e-40 -39.856 -39.855 0.001
O(0) 4.268e-13
O2 2.125e-13 2.129e-13 -12.673 -12.672 0.001
O[18O] 8.481e-16 8.495e-16 -15.072 -15.071 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.385 -127.385 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.433 -138.432 0.001
[14C](4) 5.877e-16
H[14C]O3- 4.747e-16 4.344e-16 -15.324 -15.362 -0.039
[14C]O2 9.883e-17 9.899e-17 -16.005 -16.004 0.001
CaH[14C]O3+ 1.003e-17 9.200e-18 -16.999 -17.036 -0.037
H[14C]O2[18O]- 9.472e-19 8.667e-19 -18.024 -18.062 -0.039
H[14C]O[18O]O- 9.472e-19 8.667e-19 -18.024 -18.062 -0.039
H[14C][18O]O2- 9.472e-19 8.667e-19 -18.024 -18.062 -0.039
Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001
[14C]O[18O] 4.110e-19 4.116e-19 -18.386 -18.385 0.001
[14C]O3-2 2.817e-19 1.975e-19 -18.550 -18.705 -0.154
CaH[14C]O2[18O]+ 2.001e-20 1.836e-20 -19.699 -19.736 -0.037
CaH[14C]O[18O]O+ 2.001e-20 1.836e-20 -19.699 -19.736 -0.037
CaH[14C][18O]O2+ 2.001e-20 1.836e-20 -19.699 -19.736 -0.037
Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001
H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039
H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039
H[14C][18O]O[18O]- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039
[14C]O2[18O]-2 1.686e-21 1.182e-21 -20.773 -20.927 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.498e-16
O[18O] 8.481e-16 8.495e-16 -15.072 -15.071 0.001
[18O]2 8.461e-19 8.474e-19 -18.073 -18.072 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.52* -127.38 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.90* -21.40 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.57* -138.43 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.54 -16.00 -1.47 [14C]O2
[14C]O[18O](g) -16.92* -18.70 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.78* -18.07 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.21* -7.51 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.00* -4.81 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.90* -10.21 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.57* -125.43 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.70* -39.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.78* -12.67 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.48* -15.37 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 75.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.51e-02
Calcite 3.45e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.12e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.36e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 2.98e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.85e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.37e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.87e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.33e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.45e-15 7.12e-18 9.84e-14
Ca[14C]O2[18O](s) 2.12e-17 4.38e-20 6.06e-16
Ca[14C]O[18O]2(s) 4.36e-20 9.00e-23 1.24e-18
Ca[14C][18O]3(s) 2.98e-23 6.16e-26 8.51e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9858 permil
R(13C) 1.11448e-02 -3.1632 permil
R(14C) 9.94172e-14 8.4546 pmc
R(18O) H2O(l) 1.99520e-03 -4.9873 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04133e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9873 permil
R(13C) CO2(aq) 1.10651e-02 -10.297 permil
R(14C) CO2(aq) 9.79983e-14 8.334 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9873 permil
R(13C) HCO3- 1.11613e-02 -1.6863 permil
R(14C) HCO3- 9.97109e-14 8.4796 pmc
R(18O) CO3-2 1.99520e-03 -4.9873 permil
R(13C) CO3-2 1.11453e-02 -3.119 permil
R(14C) CO3-2 9.94249e-14 8.4553 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11835e-02 0.29102 permil
R(14C) Calcite 1.00106e-13 8.5133 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2495e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7651e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.806e-16 5.789e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.369 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.861e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.464 -125.463 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.734e-40
H2 1.367e-40 1.369e-40 -39.864 -39.864 0.001
O(0) 4.439e-13
O2 2.211e-13 2.214e-13 -12.655 -12.655 0.001
O[18O] 8.822e-16 8.836e-16 -15.054 -15.054 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.420 -127.419 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.472 -138.472 0.001
[14C](4) 5.806e-16
H[14C]O3- 4.689e-16 4.291e-16 -15.329 -15.367 -0.039
[14C]O2 9.762e-17 9.778e-17 -16.010 -16.010 0.001
CaH[14C]O3+ 9.906e-18 9.088e-18 -17.004 -17.042 -0.037
H[14C]O2[18O]- 9.356e-19 8.561e-19 -18.029 -18.067 -0.039
H[14C]O[18O]O- 9.356e-19 8.561e-19 -18.029 -18.067 -0.039
H[14C][18O]O2- 9.356e-19 8.561e-19 -18.029 -18.067 -0.039
Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001
[14C]O[18O] 4.059e-19 4.066e-19 -18.392 -18.391 0.001
[14C]O3-2 2.783e-19 1.950e-19 -18.556 -18.710 -0.154
CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037
CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037
CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037
Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001
H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039
H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039
H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039
[14C]O2[18O]-2 1.666e-21 1.167e-21 -20.778 -20.933 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.839e-16
O[18O] 8.822e-16 8.836e-16 -15.054 -15.054 0.001
[18O]2 8.800e-19 8.815e-19 -18.056 -18.055 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.56* -127.42 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.91* -21.41 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.61* -138.47 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.54 -16.01 -1.47 [14C]O2
[14C]O[18O](g) -16.92* -18.71 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.76* -18.05 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.22* -7.52 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.01* -4.82 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.91* -10.22 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.60* -125.46 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.71* -39.86 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.76* -12.65 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.46* -15.35 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 76.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.56e-02
Calcite 3.49e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.15e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.42e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.02e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.91e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.41e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 4.94e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.38e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.46e-15 6.95e-18 9.72e-14
Ca[14C]O2[18O](s) 2.13e-17 4.28e-20 5.99e-16
Ca[14C]O[18O]2(s) 4.37e-20 8.78e-23 1.23e-18
Ca[14C][18O]3(s) 2.99e-23 6.01e-26 8.41e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9857 permil
R(13C) 1.11451e-02 -3.1418 permil
R(14C) 9.82166e-14 8.3525 pmc
R(18O) H2O(l) 1.99520e-03 -4.9872 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9872 permil
R(13C) CO2(aq) 1.10653e-02 -10.275 permil
R(14C) CO2(aq) 9.68149e-14 8.2333 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9872 permil
R(13C) HCO3- 1.11616e-02 -1.6648 permil
R(14C) HCO3- 9.85068e-14 8.3772 pmc
R(18O) CO3-2 1.99520e-03 -4.9872 permil
R(13C) CO3-2 1.11456e-02 -3.0975 permil
R(14C) CO3-2 9.82243e-14 8.3532 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11837e-02 0.31252 permil
R(14C) Calcite 9.88974e-14 8.4104 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.768e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.735e-16 5.719e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.365 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.863e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.431 -125.430 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.787e-40
H2 1.393e-40 1.396e-40 -39.856 -39.855 0.001
O(0) 4.273e-13
O2 2.128e-13 2.132e-13 -12.672 -12.671 0.001
O[18O] 8.492e-16 8.506e-16 -15.071 -15.070 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.387 -127.386 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.445 -138.444 0.001
[14C](4) 5.735e-16
H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039
[14C]O2 9.644e-17 9.660e-17 -16.016 -16.015 0.001
CaH[14C]O3+ 9.786e-18 8.978e-18 -17.009 -17.047 -0.037
H[14C]O2[18O]- 9.243e-19 8.457e-19 -18.034 -18.073 -0.039
H[14C]O[18O]O- 9.243e-19 8.457e-19 -18.034 -18.073 -0.039
H[14C][18O]O2- 9.243e-19 8.457e-19 -18.034 -18.073 -0.039
Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001
[14C]O[18O] 4.010e-19 4.017e-19 -18.397 -18.396 0.001
[14C]O3-2 2.749e-19 1.927e-19 -18.561 -18.715 -0.154
CaH[14C]O2[18O]+ 1.953e-20 1.791e-20 -19.709 -19.747 -0.037
CaH[14C]O[18O]O+ 1.953e-20 1.791e-20 -19.709 -19.747 -0.037
CaH[14C][18O]O2+ 1.953e-20 1.791e-20 -19.709 -19.747 -0.037
Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001
H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039
H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039
H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039
[14C]O2[18O]-2 1.645e-21 1.153e-21 -20.784 -20.938 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.509e-16
O[18O] 8.492e-16 8.506e-16 -15.071 -15.070 0.001
[18O]2 8.471e-19 8.485e-19 -18.072 -18.071 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.53* -127.39 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.91* -21.42 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.58* -138.44 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.55 -16.02 -1.47 [14C]O2
[14C]O[18O](g) -16.93* -18.72 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.78* -18.07 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.22* -7.52 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.01* -4.82 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.91* -10.22 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.57* -125.43 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.71* -39.86 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.78* -12.67 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.48* -15.37 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 77.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.61e-02
Calcite 3.54e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.18e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.48e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.06e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 3.96e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.44e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.01e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.43e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.46e-15 6.78e-18 9.60e-14
Ca[14C]O2[18O](s) 2.13e-17 4.18e-20 5.91e-16
Ca[14C]O[18O]2(s) 4.38e-20 8.57e-23 1.21e-18
Ca[14C][18O]3(s) 2.99e-23 5.87e-26 8.31e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9856 permil
R(13C) 1.11453e-02 -3.1209 permil
R(14C) 9.70447e-14 8.2529 pmc
R(18O) H2O(l) 1.99520e-03 -4.9871 permil
R(18O) OH- 1.92123e-03 -41.875 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9871 permil
R(13C) CO2(aq) 1.10656e-02 -10.255 permil
R(14C) CO2(aq) 9.56597e-14 8.1351 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9871 permil
R(13C) HCO3- 1.11618e-02 -1.6439 permil
R(14C) HCO3- 9.73314e-14 8.2773 pmc
R(18O) CO3-2 1.99520e-03 -4.9871 permil
R(13C) CO3-2 1.11458e-02 -3.0766 permil
R(14C) CO3-2 9.70523e-14 8.2535 pmc
R(18O) Calcite 2.05264e-03 23.659 permil
R(13C) Calcite 1.11839e-02 0.3335 permil
R(14C) Calcite 9.77174e-14 8.3101 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7478e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.508e-05 6.489e-05
[14C] 5.667e-16 5.650e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.363 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.863e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.411 -125.410 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.818e-40
H2 1.409e-40 1.411e-40 -39.851 -39.850 0.001
O(0) 4.179e-13
O2 2.081e-13 2.084e-13 -12.682 -12.681 0.001
O[18O] 8.304e-16 8.318e-16 -15.081 -15.080 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.367 -127.366 0.001
[13C](4) 6.508e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.186e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.430 -138.430 0.001
[14C](4) 5.667e-16
H[14C]O3- 4.577e-16 4.188e-16 -15.339 -15.378 -0.039
[14C]O2 9.529e-17 9.545e-17 -16.021 -16.020 0.001
CaH[14C]O3+ 9.669e-18 8.871e-18 -17.015 -17.052 -0.037
H[14C]O2[18O]- 9.133e-19 8.356e-19 -18.039 -18.078 -0.039
H[14C]O[18O]O- 9.133e-19 8.356e-19 -18.039 -18.078 -0.039
H[14C][18O]O2- 9.133e-19 8.356e-19 -18.039 -18.078 -0.039
Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001
[14C]O[18O] 3.962e-19 3.969e-19 -18.402 -18.401 0.001
[14C]O3-2 2.716e-19 1.904e-19 -18.566 -18.720 -0.154
CaH[14C]O2[18O]+ 1.929e-20 1.770e-20 -19.715 -19.752 -0.037
CaH[14C]O[18O]O+ 1.929e-20 1.770e-20 -19.715 -19.752 -0.037
CaH[14C][18O]O2+ 1.929e-20 1.770e-20 -19.715 -19.752 -0.037
Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001
H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039
H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039
H[14C][18O]O[18O]- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039
[14C]O2[18O]-2 1.626e-21 1.140e-21 -20.789 -20.943 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.321e-16
O[18O] 8.304e-16 8.318e-16 -15.081 -15.080 0.001
[18O]2 8.284e-19 8.298e-19 -18.082 -18.081 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.51* -127.37 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.92* -21.42 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.57* -138.43 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.55 -16.02 -1.47 [14C]O2
[14C]O[18O](g) -16.93* -18.72 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.79* -18.08 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.23* -7.53 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.02* -4.83 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.92* -10.23 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.55* -125.41 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.70* -39.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.79* -12.68 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.49* -15.38 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 78.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.66e-02
Calcite 3.59e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.21e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.54e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.11e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.02e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.47e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.08e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.48e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.47e-15 6.62e-18 9.49e-14
Ca[14C]O2[18O](s) 2.14e-17 4.08e-20 5.84e-16
Ca[14C]O[18O]2(s) 4.39e-20 8.37e-23 1.20e-18
Ca[14C][18O]3(s) 3.00e-23 5.73e-26 8.21e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9854 permil
R(13C) 1.11455e-02 -3.1005 permil
R(14C) 9.59004e-14 8.1556 pmc
R(18O) H2O(l) 1.99520e-03 -4.9869 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9869 permil
R(13C) CO2(aq) 1.10658e-02 -10.234 permil
R(14C) CO2(aq) 9.45318e-14 8.0392 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9869 permil
R(13C) HCO3- 1.11620e-02 -1.6235 permil
R(14C) HCO3- 9.61838e-14 8.1797 pmc
R(18O) CO3-2 1.99520e-03 -4.9869 permil
R(13C) CO3-2 1.11460e-02 -3.0562 permil
R(14C) CO3-2 9.59079e-14 8.1562 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11842e-02 0.35399 permil
R(14C) Calcite 9.65651e-14 8.2121 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2258e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8245e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.600e-16 5.584e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.361 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.861e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.402 -125.401 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.833e-40
H2 1.417e-40 1.419e-40 -39.849 -39.848 0.001
O(0) 4.134e-13
O2 2.059e-13 2.062e-13 -12.686 -12.686 0.001
O[18O] 8.216e-16 8.230e-16 -15.085 -15.085 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.358 -127.357 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.119e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.426 -138.426 0.001
[14C](4) 5.600e-16
H[14C]O3- 4.523e-16 4.139e-16 -15.345 -15.383 -0.039
[14C]O2 9.417e-17 9.432e-17 -16.026 -16.025 0.001
CaH[14C]O3+ 9.555e-18 8.766e-18 -17.020 -17.057 -0.037
H[14C]O2[18O]- 9.025e-19 8.258e-19 -18.045 -18.083 -0.039
H[14C]O[18O]O- 9.025e-19 8.258e-19 -18.045 -18.083 -0.039
H[14C][18O]O2- 9.025e-19 8.258e-19 -18.045 -18.083 -0.039
Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001
[14C]O[18O] 3.916e-19 3.922e-19 -18.407 -18.406 0.001
[14C]O3-2 2.684e-19 1.881e-19 -18.571 -18.726 -0.154
CaH[14C]O2[18O]+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037
CaH[14C]O[18O]O+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037
CaH[14C][18O]O2+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037
Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001
H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039
H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039
H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039
[14C]O2[18O]-2 1.607e-21 1.126e-21 -20.794 -20.948 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.233e-16
O[18O] 8.216e-16 8.230e-16 -15.085 -15.085 0.001
[18O]2 8.197e-19 8.210e-19 -18.086 -18.086 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.50* -127.36 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.92* -21.43 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.57* -138.43 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.56 -16.03 -1.47 [14C]O2
[14C]O[18O](g) -16.94* -18.73 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.80* -18.09 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.23* -7.53 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.02* -4.83 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.92* -10.23 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.54* -125.40 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.70* -39.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.79* -12.69 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.49* -15.39 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 79.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.71e-02
Calcite 3.64e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.24e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.60e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.15e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.07e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.51e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.15e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.52e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.48e-15 6.47e-18 9.38e-14
Ca[14C]O2[18O](s) 2.14e-17 3.98e-20 5.78e-16
Ca[14C]O[18O]2(s) 4.39e-20 8.18e-23 1.19e-18
Ca[14C][18O]3(s) 3.01e-23 5.59e-26 8.11e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9853 permil
R(13C) 1.11458e-02 -3.0805 permil
R(14C) 9.47828e-14 8.0605 pmc
R(18O) H2O(l) 1.99520e-03 -4.9868 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9868 permil
R(13C) CO2(aq) 1.10660e-02 -10.214 permil
R(14C) CO2(aq) 9.34301e-14 7.9455 pmc
R(18O) CO2(aq) 2.07917e-03 36.887 permil
R(18O) HCO3- 1.99520e-03 -4.9868 permil
R(13C) HCO3- 1.11623e-02 -1.6035 permil
R(14C) HCO3- 9.50628e-14 8.0843 pmc
R(18O) CO3-2 1.99520e-03 -4.9868 permil
R(13C) CO3-2 1.11463e-02 -3.0363 permil
R(14C) CO3-2 9.47902e-14 8.0612 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11844e-02 0.374 permil
R(14C) Calcite 9.54398e-14 8.1164 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2906e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7139e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.535e-16 5.519e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.357 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.862e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.369 -125.368 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.887e-40
H2 1.444e-40 1.446e-40 -39.841 -39.840 0.001
O(0) 3.981e-13
O2 1.982e-13 1.986e-13 -12.703 -12.702 0.001
O[18O] 7.911e-16 7.924e-16 -15.102 -15.101 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.325 -127.324 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.399 -138.398 0.001
[14C](4) 5.535e-16
H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039
[14C]O2 9.307e-17 9.322e-17 -16.031 -16.030 0.001
CaH[14C]O3+ 9.444e-18 8.664e-18 -17.025 -17.062 -0.037
H[14C]O2[18O]- 8.920e-19 8.162e-19 -18.050 -18.088 -0.039
H[14C]O[18O]O- 8.920e-19 8.162e-19 -18.050 -18.088 -0.039
H[14C][18O]O2- 8.920e-19 8.162e-19 -18.050 -18.088 -0.039
Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001
[14C]O[18O] 3.870e-19 3.876e-19 -18.412 -18.412 0.001
[14C]O3-2 2.653e-19 1.859e-19 -18.576 -18.731 -0.154
CaH[14C]O2[18O]+ 1.884e-20 1.729e-20 -19.725 -19.762 -0.037
CaH[14C]O[18O]O+ 1.884e-20 1.729e-20 -19.725 -19.762 -0.037
CaH[14C][18O]O2+ 1.884e-20 1.729e-20 -19.725 -19.762 -0.037
Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001
H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039
H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039
H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039
[14C]O2[18O]-2 1.588e-21 1.113e-21 -20.799 -20.953 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.927e-16
O[18O] 7.911e-16 7.924e-16 -15.102 -15.101 0.001
[18O]2 7.892e-19 7.905e-19 -18.103 -18.102 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.46* -127.32 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.93* -21.43 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.54* -138.40 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.56 -16.03 -1.47 [14C]O2
[14C]O[18O](g) -16.94* -18.73 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.81* -18.10 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.24* -7.54 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.03* -4.84 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.93* -10.24 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.51* -125.37 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.81* -12.70 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.51* -15.40 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 80.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.76e-02
Calcite 3.69e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.27e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.67e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.19e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.13e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.54e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.22e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.57e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.48e-15 6.32e-18 9.27e-14
Ca[14C]O2[18O](s) 2.14e-17 3.89e-20 5.71e-16
Ca[14C]O[18O]2(s) 4.40e-20 7.99e-23 1.17e-18
Ca[14C][18O]3(s) 3.01e-23 5.47e-26 8.02e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9851 permil
R(13C) 1.11460e-02 -3.061 permil
R(14C) 9.36909e-14 7.9677 pmc
R(18O) H2O(l) 1.99520e-03 -4.9867 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9867 permil
R(13C) CO2(aq) 1.10662e-02 -10.195 permil
R(14C) CO2(aq) 9.23538e-14 7.854 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9867 permil
R(13C) HCO3- 1.11625e-02 -1.584 permil
R(14C) HCO3- 9.39677e-14 7.9912 pmc
R(18O) CO3-2 1.99520e-03 -4.9867 permil
R(13C) CO3-2 1.11465e-02 -3.0168 permil
R(14C) CO3-2 9.36982e-14 7.9683 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11846e-02 0.39355 permil
R(14C) Calcite 9.43404e-14 8.0229 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6741e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.471e-16 5.455e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.356 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.859e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.355 -125.354 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.911e-40
H2 1.455e-40 1.458e-40 -39.837 -39.836 0.001
O(0) 3.916e-13
O2 1.950e-13 1.953e-13 -12.710 -12.709 0.001
O[18O] 7.782e-16 7.795e-16 -15.109 -15.108 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.311 -127.310 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.389 -138.389 0.001
[14C](4) 5.471e-16
H[14C]O3- 4.419e-16 4.043e-16 -15.355 -15.393 -0.039
[14C]O2 9.200e-17 9.215e-17 -16.036 -16.036 0.001
CaH[14C]O3+ 9.335e-18 8.564e-18 -17.030 -17.067 -0.037
H[14C]O2[18O]- 8.817e-19 8.068e-19 -18.055 -18.093 -0.039
H[14C]O[18O]O- 8.817e-19 8.068e-19 -18.055 -18.093 -0.039
H[14C][18O]O2- 8.817e-19 8.068e-19 -18.055 -18.093 -0.039
Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001
[14C]O[18O] 3.825e-19 3.832e-19 -18.417 -18.417 0.001
[14C]O3-2 2.622e-19 1.838e-19 -18.581 -18.736 -0.154
CaH[14C]O2[18O]+ 1.863e-20 1.709e-20 -19.730 -19.767 -0.037
CaH[14C]O[18O]O+ 1.863e-20 1.709e-20 -19.730 -19.767 -0.037
CaH[14C][18O]O2+ 1.863e-20 1.709e-20 -19.730 -19.767 -0.037
Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001
H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039
H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039
H[14C][18O]O[18O]- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039
[14C]O2[18O]-2 1.570e-21 1.100e-21 -20.804 -20.959 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.798e-16
O[18O] 7.782e-16 7.795e-16 -15.109 -15.108 0.001
[18O]2 7.763e-19 7.776e-19 -18.110 -18.109 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.45* -127.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.93* -21.44 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.53* -138.39 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.57 -16.04 -1.47 [14C]O2
[14C]O[18O](g) -16.95* -18.74 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.82* -18.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.24* -7.54 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.03* -4.84 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.93* -10.24 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.49* -125.35 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.82* -12.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.52* -15.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 81.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.81e-02
Calcite 3.74e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.30e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.73e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.23e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.18e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.58e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.29e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.62e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.49e-15 6.17e-18 9.17e-14
Ca[14C]O2[18O](s) 2.15e-17 3.80e-20 5.64e-16
Ca[14C]O[18O]2(s) 4.41e-20 7.81e-23 1.16e-18
Ca[14C][18O]3(s) 3.02e-23 5.34e-26 7.93e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.985 permil
R(13C) 1.11462e-02 -3.042 permil
R(14C) 9.26239e-14 7.8769 pmc
R(18O) H2O(l) 1.99520e-03 -4.9865 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.021 permil
R(18O) O2(aq) 1.99520e-03 -4.9865 permil
R(13C) CO2(aq) 1.10664e-02 -10.176 permil
R(14C) CO2(aq) 9.13021e-14 7.7645 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9865 permil
R(13C) HCO3- 1.11627e-02 -1.5649 permil
R(14C) HCO3- 9.28976e-14 7.9002 pmc
R(18O) CO3-2 1.99520e-03 -4.9865 permil
R(13C) CO3-2 1.11467e-02 -2.9977 permil
R(14C) CO3-2 9.26312e-14 7.8776 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11848e-02 0.41265 permil
R(14C) Calcite 9.32660e-14 7.9315 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8278e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.409e-16 5.393e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.356 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.860e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.356 -125.355 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.909e-40
H2 1.454e-40 1.457e-40 -39.837 -39.837 0.001
O(0) 3.922e-13
O2 1.953e-13 1.957e-13 -12.709 -12.708 0.001
O[18O] 7.795e-16 7.808e-16 -15.108 -15.107 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.312 -127.311 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.396 -138.395 0.001
[14C](4) 5.409e-16
H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039
[14C]O2 9.095e-17 9.110e-17 -16.041 -16.040 0.001
CaH[14C]O3+ 9.229e-18 8.467e-18 -17.035 -17.072 -0.037
H[14C]O2[18O]- 8.717e-19 7.976e-19 -18.060 -18.098 -0.039
H[14C]O[18O]O- 8.717e-19 7.976e-19 -18.060 -18.098 -0.039
H[14C][18O]O2- 8.717e-19 7.976e-19 -18.060 -18.098 -0.039
Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001
[14C]O[18O] 3.782e-19 3.788e-19 -18.422 -18.422 0.001
[14C]O3-2 2.593e-19 1.817e-19 -18.586 -18.741 -0.154
CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037
CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037
CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037
Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001
H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039
H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039
H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039
[14C]O2[18O]-2 1.552e-21 1.088e-21 -20.809 -20.964 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.810e-16
O[18O] 7.795e-16 7.808e-16 -15.108 -15.107 0.001
[18O]2 7.776e-19 7.789e-19 -18.109 -18.109 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.45* -127.31 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.94* -21.44 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.53* -138.39 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.57 -16.04 -1.47 [14C]O2
[14C]O[18O](g) -16.95* -18.74 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.82* -18.11 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.25* -7.55 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.04* -4.85 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.94* -10.25 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.50* -125.36 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.82* -12.71 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.52* -15.41 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 82.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.86e-02
Calcite 3.79e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.33e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.79e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.28e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.24e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.61e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.36e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.67e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.49e-15 6.04e-18 9.06e-14
Ca[14C]O2[18O](s) 2.15e-17 3.72e-20 5.58e-16
Ca[14C]O[18O]2(s) 4.42e-20 7.63e-23 1.15e-18
Ca[14C][18O]3(s) 3.02e-23 5.22e-26 7.84e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9849 permil
R(13C) 1.11464e-02 -3.0234 permil
R(14C) 9.15810e-14 7.7882 pmc
R(18O) H2O(l) 1.99520e-03 -4.9864 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9864 permil
R(13C) CO2(aq) 1.10666e-02 -10.158 permil
R(14C) CO2(aq) 9.02740e-14 7.6771 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9864 permil
R(13C) HCO3- 1.11629e-02 -1.5463 permil
R(14C) HCO3- 9.18516e-14 7.8113 pmc
R(18O) CO3-2 1.99520e-03 -4.9864 permil
R(13C) CO3-2 1.11469e-02 -2.9791 permil
R(14C) CO3-2 9.15881e-14 7.7888 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11850e-02 0.43133 permil
R(14C) Calcite 9.22158e-14 7.8422 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6165e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.348e-16 5.332e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.351 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.860e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.322 -125.321 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.967e-40
H2 1.483e-40 1.486e-40 -39.829 -39.828 0.001
O(0) 3.770e-13
O2 1.878e-13 1.881e-13 -12.726 -12.726 0.001
O[18O] 7.493e-16 7.505e-16 -15.125 -15.125 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.278 -127.277 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.366 -138.366 0.001
[14C](4) 5.348e-16
H[14C]O3- 4.320e-16 3.952e-16 -15.365 -15.403 -0.039
[14C]O2 8.992e-17 9.007e-17 -16.046 -16.045 0.001
CaH[14C]O3+ 9.125e-18 8.372e-18 -17.040 -17.077 -0.037
H[14C]O2[18O]- 8.619e-19 7.886e-19 -18.065 -18.103 -0.039
H[14C]O[18O]O- 8.619e-19 7.886e-19 -18.065 -18.103 -0.039
H[14C][18O]O2- 8.619e-19 7.886e-19 -18.065 -18.103 -0.039
Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001
[14C]O[18O] 3.739e-19 3.745e-19 -18.427 -18.426 0.001
[14C]O3-2 2.563e-19 1.797e-19 -18.591 -18.746 -0.154
CaH[14C]O2[18O]+ 1.821e-20 1.670e-20 -19.740 -19.777 -0.037
CaH[14C]O[18O]O+ 1.821e-20 1.670e-20 -19.740 -19.777 -0.037
CaH[14C][18O]O2+ 1.821e-20 1.670e-20 -19.740 -19.777 -0.037
Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001
H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039
H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039
H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039
[14C]O2[18O]-2 1.534e-21 1.075e-21 -20.814 -20.968 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.507e-16
O[18O] 7.493e-16 7.505e-16 -15.125 -15.125 0.001
[18O]2 7.475e-19 7.487e-19 -18.126 -18.126 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.42* -127.28 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.94* -21.45 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.51* -138.37 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.58 -16.05 -1.47 [14C]O2
[14C]O[18O](g) -16.96* -18.75 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.84* -18.13 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.25* -7.55 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.04* -4.85 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.94* -10.25 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.46* -125.32 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.68* -39.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.83* -12.73 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.53* -15.43 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 83.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.91e-02
Calcite 3.84e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.36e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.85e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.32e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.29e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.64e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.43e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.71e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.50e-15 5.90e-18 8.96e-14
Ca[14C]O2[18O](s) 2.16e-17 3.63e-20 5.52e-16
Ca[14C]O[18O]2(s) 4.42e-20 7.46e-23 1.13e-18
Ca[14C][18O]3(s) 3.03e-23 5.10e-26 7.75e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9847 permil
R(13C) 1.11466e-02 -3.0052 permil
R(14C) 9.05612e-14 7.7015 pmc
R(18O) H2O(l) 1.99520e-03 -4.9862 permil
R(18O) OH- 1.92123e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9862 permil
R(13C) CO2(aq) 1.10668e-02 -10.14 permil
R(14C) CO2(aq) 8.92688e-14 7.5916 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9862 permil
R(13C) HCO3- 1.11631e-02 -1.528 permil
R(14C) HCO3- 9.08288e-14 7.7243 pmc
R(18O) CO3-2 1.99520e-03 -4.9862 permil
R(13C) CO3-2 1.11471e-02 -2.9609 permil
R(14C) CO3-2 9.05683e-14 7.7021 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11852e-02 0.44959 permil
R(14C) Calcite 9.11890e-14 7.7549 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.224e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7145e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.288e-16 5.273e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.350 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.858e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.313 -125.312 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.982e-40
H2 1.491e-40 1.494e-40 -39.826 -39.826 0.001
O(0) 3.731e-13
O2 1.858e-13 1.861e-13 -12.731 -12.730 0.001
O[18O] 7.414e-16 7.426e-16 -15.130 -15.129 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.269 -127.268 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.362 -138.361 0.001
[14C](4) 5.288e-16
H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039
[14C]O2 8.892e-17 8.907e-17 -16.051 -16.050 0.001
CaH[14C]O3+ 9.023e-18 8.278e-18 -17.045 -17.082 -0.037
H[14C]O2[18O]- 8.523e-19 7.798e-19 -18.069 -18.108 -0.039
H[14C]O[18O]O- 8.523e-19 7.798e-19 -18.069 -18.108 -0.039
H[14C][18O]O2- 8.523e-19 7.798e-19 -18.069 -18.108 -0.039
Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001
[14C]O[18O] 3.698e-19 3.704e-19 -18.432 -18.431 0.001
[14C]O3-2 2.535e-19 1.777e-19 -18.596 -18.750 -0.154
CaH[14C]O2[18O]+ 1.800e-20 1.652e-20 -19.745 -19.782 -0.037
CaH[14C]O[18O]O+ 1.800e-20 1.652e-20 -19.745 -19.782 -0.037
CaH[14C][18O]O2+ 1.800e-20 1.652e-20 -19.745 -19.782 -0.037
Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001
H[14C]O[18O]2- 1.700e-21 1.556e-21 -20.769 -20.808 -0.039
H[14C][18O]2O- 1.700e-21 1.556e-21 -20.769 -20.808 -0.039
H[14C][18O]O[18O]- 1.700e-21 1.556e-21 -20.769 -20.808 -0.039
[14C]O2[18O]-2 1.517e-21 1.063e-21 -20.819 -20.973 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.428e-16
O[18O] 7.414e-16 7.426e-16 -15.130 -15.129 0.001
[18O]2 7.396e-19 7.408e-19 -18.131 -18.130 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.41* -127.27 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.95* -21.45 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.50* -138.36 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.58 -16.05 -1.47 [14C]O2
[14C]O[18O](g) -16.96* -18.75 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.84* -18.13 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.26* -7.56 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.05* -4.86 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.95* -10.26 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.45* -125.31 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.68* -39.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.84* -12.73 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.54* -15.43 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 84.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 3.96e-02
Calcite 3.89e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.39e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.91e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.36e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.35e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.68e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.50e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.76e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.51e-15 5.77e-18 8.86e-14
Ca[14C]O2[18O](s) 2.16e-17 3.55e-20 5.46e-16
Ca[14C]O[18O]2(s) 4.43e-20 7.30e-23 1.12e-18
Ca[14C][18O]3(s) 3.03e-23 4.99e-26 7.67e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99520e-03 -4.9846 permil
R(13C) 1.11468e-02 -2.9874 permil
R(14C) 8.95639e-14 7.6167 pmc
R(18O) H2O(l) 1.99520e-03 -4.9861 permil
R(18O) OH- 1.92124e-03 -41.874 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9861 permil
R(13C) CO2(aq) 1.10670e-02 -10.122 permil
R(14C) CO2(aq) 8.82858e-14 7.508 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9861 permil
R(13C) HCO3- 1.11633e-02 -1.5102 permil
R(14C) HCO3- 8.98286e-14 7.6392 pmc
R(18O) CO3-2 1.99520e-03 -4.9861 permil
R(13C) CO3-2 1.11473e-02 -2.9431 permil
R(14C) CO3-2 8.95709e-14 7.6173 pmc
R(18O) Calcite 2.05264e-03 23.66 permil
R(13C) Calcite 1.11854e-02 0.46744 permil
R(14C) Calcite 9.01848e-14 7.6695 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2599e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7654e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.230e-16 5.215e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.350 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.858e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.310 -125.309 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.987e-40
H2 1.494e-40 1.496e-40 -39.826 -39.825 0.001
O(0) 3.719e-13
O2 1.852e-13 1.855e-13 -12.732 -12.732 0.001
O[18O] 7.390e-16 7.402e-16 -15.131 -15.131 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.266 -127.265 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.364 -138.363 0.001
[14C](4) 5.230e-16
H[14C]O3- 4.224e-16 3.865e-16 -15.374 -15.413 -0.039
[14C]O2 8.794e-17 8.809e-17 -16.056 -16.055 0.001
CaH[14C]O3+ 8.924e-18 8.187e-18 -17.049 -17.087 -0.037
H[14C]O2[18O]- 8.429e-19 7.712e-19 -18.074 -18.113 -0.039
H[14C]O[18O]O- 8.429e-19 7.712e-19 -18.074 -18.113 -0.039
H[14C][18O]O2- 8.429e-19 7.712e-19 -18.074 -18.113 -0.039
Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001
[14C]O[18O] 3.657e-19 3.663e-19 -18.437 -18.436 0.001
[14C]O3-2 2.507e-19 1.757e-19 -18.601 -18.755 -0.154
CaH[14C]O2[18O]+ 1.780e-20 1.634e-20 -19.749 -19.787 -0.037
CaH[14C]O[18O]O+ 1.780e-20 1.634e-20 -19.749 -19.787 -0.037
CaH[14C][18O]O2+ 1.780e-20 1.634e-20 -19.749 -19.787 -0.037
Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001
H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039
H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039
H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039
[14C]O2[18O]-2 1.501e-21 1.052e-21 -20.824 -20.978 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.405e-16
O[18O] 7.390e-16 7.402e-16 -15.131 -15.131 0.001
[18O]2 7.372e-19 7.384e-19 -18.132 -18.132 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.41* -127.27 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.95* -21.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.50* -138.36 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
[14C]O[18O](g) -16.97* -18.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.84* -18.13 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.26* -7.56 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.05* -4.86 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.95* -10.26 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.45* -125.31 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.68* -39.83 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.84* -12.73 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.54* -15.43 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 85.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.01e-02
Calcite 3.94e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.42e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 4.98e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.40e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.40e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.71e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.57e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.81e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.51e-15 5.65e-18 8.77e-14
Ca[14C]O2[18O](s) 2.16e-17 3.48e-20 5.40e-16
Ca[14C]O[18O]2(s) 4.44e-20 7.14e-23 1.11e-18
Ca[14C][18O]3(s) 3.04e-23 4.88e-26 7.58e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9844 permil
R(13C) 1.11470e-02 -2.97 permil
R(14C) 8.85884e-14 7.5337 pmc
R(18O) H2O(l) 1.99520e-03 -4.986 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.986 permil
R(13C) CO2(aq) 1.10672e-02 -10.105 permil
R(14C) CO2(aq) 8.73241e-14 7.4262 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.986 permil
R(13C) HCO3- 1.11635e-02 -1.4928 permil
R(14C) HCO3- 8.88501e-14 7.556 pmc
R(18O) CO3-2 1.99520e-03 -4.986 permil
R(13C) CO3-2 1.11475e-02 -2.9257 permil
R(14C) CO3-2 8.85953e-14 7.5343 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.11856e-02 0.48491 permil
R(14C) Calcite 8.92025e-14 7.586 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6898e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.173e-16 5.158e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.360 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.858e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.390 -125.389 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.853e-40
H2 1.426e-40 1.429e-40 -39.846 -39.845 0.001
O(0) 4.077e-13
O2 2.031e-13 2.034e-13 -12.692 -12.692 0.001
O[18O] 8.103e-16 8.116e-16 -15.091 -15.091 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.346 -127.345 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.047e-07 9.584e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.449 -138.448 0.001
[14C](4) 5.173e-16
H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039
[14C]O2 8.699e-17 8.713e-17 -16.061 -16.060 0.001
CaH[14C]O3+ 8.827e-18 8.098e-18 -17.054 -17.092 -0.037
H[14C]O2[18O]- 8.337e-19 7.628e-19 -18.079 -18.118 -0.039
H[14C]O[18O]O- 8.337e-19 7.628e-19 -18.079 -18.118 -0.039
H[14C][18O]O2- 8.337e-19 7.628e-19 -18.079 -18.118 -0.039
Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001
[14C]O[18O] 3.617e-19 3.623e-19 -18.442 -18.441 0.001
[14C]O3-2 2.480e-19 1.738e-19 -18.606 -18.760 -0.154
CaH[14C]O2[18O]+ 1.761e-20 1.616e-20 -19.754 -19.792 -0.037
CaH[14C]O[18O]O+ 1.761e-20 1.616e-20 -19.754 -19.792 -0.037
CaH[14C][18O]O2+ 1.761e-20 1.616e-20 -19.754 -19.792 -0.037
Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001
H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039
H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039
H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039
[14C]O2[18O]-2 1.484e-21 1.040e-21 -20.829 -20.983 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.119e-16
O[18O] 8.103e-16 8.116e-16 -15.091 -15.091 0.001
[18O]2 8.083e-19 8.096e-19 -18.092 -18.092 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.49* -127.35 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.96* -21.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.59* -138.45 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
[14C]O[18O](g) -16.97* -18.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.80* -18.09 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.27* -7.57 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.06* -4.87 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.96* -10.27 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.53* -125.39 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.70* -39.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.80* -12.69 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.50* -15.39 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 86.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.06e-02
Calcite 3.99e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.45e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.04e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.45e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.46e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.75e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.64e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.86e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.52e-15 5.52e-18 8.67e-14
Ca[14C]O2[18O](s) 2.17e-17 3.40e-20 5.34e-16
Ca[14C]O[18O]2(s) 4.45e-20 6.98e-23 1.10e-18
Ca[14C][18O]3(s) 3.04e-23 4.78e-26 7.50e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9843 permil
R(13C) 1.11472e-02 -2.953 permil
R(14C) 8.76339e-14 7.4526 pmc
R(18O) H2O(l) 1.99520e-03 -4.9858 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9858 permil
R(13C) CO2(aq) 1.10674e-02 -10.088 permil
R(14C) CO2(aq) 8.63832e-14 7.3462 pmc
R(18O) CO2(aq) 2.07917e-03 36.888 permil
R(18O) HCO3- 1.99520e-03 -4.9858 permil
R(13C) HCO3- 1.11637e-02 -1.4757 permil
R(14C) HCO3- 8.78928e-14 7.4746 pmc
R(18O) CO3-2 1.99520e-03 -4.9858 permil
R(13C) CO3-2 1.11477e-02 -2.9087 permil
R(14C) CO3-2 8.76407e-14 7.4532 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.11858e-02 0.502 permil
R(14C) Calcite 8.82413e-14 7.5042 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2725e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.509e-05 6.490e-05
[14C] 5.117e-16 5.102e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.362 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.857e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.405 -125.405 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.827e-40
H2 1.414e-40 1.416e-40 -39.850 -39.849 0.001
O(0) 4.151e-13
O2 2.067e-13 2.071e-13 -12.685 -12.684 0.001
O[18O] 8.250e-16 8.264e-16 -15.084 -15.083 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.361 -127.361 0.001
[13C](4) 6.509e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.867e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.469 -138.468 0.001
[14C](4) 5.117e-16
H[14C]O3- 4.133e-16 3.782e-16 -15.384 -15.422 -0.039
[14C]O2 8.605e-17 8.619e-17 -16.065 -16.065 0.001
CaH[14C]O3+ 8.732e-18 8.011e-18 -17.059 -17.096 -0.037
H[14C]O2[18O]- 8.247e-19 7.546e-19 -18.084 -18.122 -0.039
H[14C]O[18O]O- 8.247e-19 7.546e-19 -18.084 -18.122 -0.039
H[14C][18O]O2- 8.247e-19 7.546e-19 -18.084 -18.122 -0.039
Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001
[14C]O[18O] 3.578e-19 3.584e-19 -18.446 -18.446 0.001
[14C]O3-2 2.453e-19 1.719e-19 -18.610 -18.765 -0.154
CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037
CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037
CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037
Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001
H[14C]O[18O]2- 1.645e-21 1.506e-21 -20.784 -20.822 -0.039
H[14C][18O]2O- 1.645e-21 1.506e-21 -20.784 -20.822 -0.039
H[14C][18O]O[18O]- 1.645e-21 1.506e-21 -20.784 -20.822 -0.039
[14C]O2[18O]-2 1.468e-21 1.029e-21 -20.833 -20.988 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.266e-16
O[18O] 8.250e-16 8.264e-16 -15.084 -15.083 0.001
[18O]2 8.230e-19 8.244e-19 -18.085 -18.084 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.50* -127.36 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.96* -21.46 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.61* -138.47 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.60 -16.06 -1.47 [14C]O2
[14C]O[18O](g) -16.98* -18.76 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.79* -18.08 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.27* -7.57 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.06* -4.87 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.96* -10.27 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.54* -125.40 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.70* -39.85 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.79* -12.68 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.49* -15.38 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 87.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.11e-02
Calcite 4.04e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.48e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.10e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.49e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.51e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.78e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.71e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.90e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.52e-15 5.41e-18 8.58e-14
Ca[14C]O2[18O](s) 2.17e-17 3.33e-20 5.28e-16
Ca[14C]O[18O]2(s) 4.45e-20 6.83e-23 1.08e-18
Ca[14C][18O]3(s) 3.05e-23 4.68e-26 7.42e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9842 permil
R(13C) 1.11474e-02 -2.9363 permil
R(14C) 8.66997e-14 7.3731 pmc
R(18O) H2O(l) 1.99520e-03 -4.9857 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9857 permil
R(13C) CO2(aq) 1.10676e-02 -10.071 permil
R(14C) CO2(aq) 8.54624e-14 7.2679 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9857 permil
R(13C) HCO3- 1.11639e-02 -1.459 permil
R(14C) HCO3- 8.69559e-14 7.3949 pmc
R(18O) CO3-2 1.99520e-03 -4.9857 permil
R(13C) CO3-2 1.11479e-02 -2.892 permil
R(14C) CO3-2 8.67065e-14 7.3737 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.11860e-02 0.51873 permil
R(14C) Calcite 8.73007e-14 7.4242 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2514e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6718e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 5.063e-16 5.048e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.367 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.856e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.448 -125.447 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.759e-40
H2 1.380e-40 1.382e-40 -39.860 -39.859 0.001
O(0) 4.358e-13
O2 2.170e-13 2.174e-13 -12.663 -12.663 0.001
O[18O] 8.660e-16 8.675e-16 -15.062 -15.062 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.404 -127.403 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.516 -138.515 0.001
[14C](4) 5.063e-16
H[14C]O3- 4.089e-16 3.742e-16 -15.388 -15.427 -0.039
[14C]O2 8.513e-17 8.527e-17 -16.070 -16.069 0.001
CaH[14C]O3+ 8.638e-18 7.925e-18 -17.064 -17.101 -0.037
H[14C]O2[18O]- 8.159e-19 7.466e-19 -18.088 -18.127 -0.039
H[14C]O[18O]O- 8.159e-19 7.466e-19 -18.088 -18.127 -0.039
H[14C][18O]O2- 8.159e-19 7.466e-19 -18.088 -18.127 -0.039
Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001
[14C]O[18O] 3.540e-19 3.546e-19 -18.451 -18.450 0.001
[14C]O3-2 2.427e-19 1.701e-19 -18.615 -18.769 -0.154
CaH[14C]O2[18O]+ 1.724e-20 1.581e-20 -19.764 -19.801 -0.037
CaH[14C]O[18O]O+ 1.724e-20 1.581e-20 -19.764 -19.801 -0.037
CaH[14C][18O]O2+ 1.724e-20 1.581e-20 -19.764 -19.801 -0.037
Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001
H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039
H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039
H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039
[14C]O2[18O]-2 1.453e-21 1.018e-21 -20.838 -20.992 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 8.678e-16
O[18O] 8.660e-16 8.675e-16 -15.062 -15.062 0.001
[18O]2 8.640e-19 8.654e-19 -18.064 -18.063 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.54* -127.40 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.97* -21.47 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.66* -138.52 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.60 -16.07 -1.47 [14C]O2
[14C]O[18O](g) -16.98* -18.77 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.77* -18.06 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.28* -7.57 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.07* -4.87 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.96* -10.27 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.59* -125.45 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.71* -39.86 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.77* -12.66 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.47* -15.36 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 88.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.16e-02
Calcite 4.08e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.52e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.16e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.53e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.57e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.81e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.78e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 3.95e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.53e-15 5.29e-18 8.49e-14
Ca[14C]O2[18O](s) 2.17e-17 3.26e-20 5.23e-16
Ca[14C]O[18O]2(s) 4.46e-20 6.69e-23 1.07e-18
Ca[14C][18O]3(s) 3.05e-23 4.58e-26 7.34e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.984 permil
R(13C) 1.11476e-02 -2.92 permil
R(14C) 8.57852e-14 7.2954 pmc
R(18O) H2O(l) 1.99520e-03 -4.9856 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.022 permil
R(18O) O2(aq) 1.99520e-03 -4.9856 permil
R(13C) CO2(aq) 1.10678e-02 -10.055 permil
R(14C) CO2(aq) 8.45609e-14 7.1912 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9856 permil
R(13C) HCO3- 1.11641e-02 -1.4427 permil
R(14C) HCO3- 8.60387e-14 7.3169 pmc
R(18O) CO3-2 1.99520e-03 -4.9856 permil
R(13C) CO3-2 1.11480e-02 -2.8757 permil
R(14C) CO3-2 8.57919e-14 7.2959 pmc
R(18O) Calcite 2.05264e-03 23.661 permil
R(13C) Calcite 1.11862e-02 0.53511 permil
R(14C) Calcite 8.63798e-14 7.3459 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2353e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7776e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 5.009e-16 4.995e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.823e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.357 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.854e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.367 -125.366 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 2.891e-40
H2 1.446e-40 1.448e-40 -39.840 -39.839 0.001
O(0) 3.969e-13
O2 1.977e-13 1.980e-13 -12.704 -12.703 0.001
O[18O] 7.888e-16 7.901e-16 -15.103 -15.102 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.322 -127.322 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.439 -138.439 0.001
[14C](4) 5.009e-16
H[14C]O3- 4.046e-16 3.702e-16 -15.393 -15.432 -0.039
[14C]O2 8.423e-17 8.437e-17 -16.075 -16.074 0.001
CaH[14C]O3+ 8.547e-18 7.842e-18 -17.068 -17.106 -0.037
H[14C]O2[18O]- 8.073e-19 7.387e-19 -18.093 -18.132 -0.039
H[14C]O[18O]O- 8.073e-19 7.387e-19 -18.093 -18.132 -0.039
H[14C][18O]O2- 8.073e-19 7.387e-19 -18.093 -18.132 -0.039
Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001
[14C]O[18O] 3.503e-19 3.508e-19 -18.456 -18.455 0.001
[14C]O3-2 2.401e-19 1.683e-19 -18.620 -18.774 -0.154
CaH[14C]O2[18O]+ 1.705e-20 1.565e-20 -19.768 -19.806 -0.037
CaH[14C]O[18O]O+ 1.705e-20 1.565e-20 -19.768 -19.806 -0.037
CaH[14C][18O]O2+ 1.705e-20 1.565e-20 -19.768 -19.806 -0.037
Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001
H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039
H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039
H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039
[14C]O2[18O]-2 1.437e-21 1.007e-21 -20.842 -20.997 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.904e-16
O[18O] 7.888e-16 7.901e-16 -15.103 -15.102 0.001
[18O]2 7.869e-19 7.882e-19 -18.104 -18.103 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.46* -127.32 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.97* -21.47 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.58* -138.44 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.61 -16.07 -1.47 [14C]O2
[14C]O[18O](g) -16.99* -18.77 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.81* -18.10 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.28* -7.58 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.07* -4.88 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.97* -10.28 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.51* -125.37 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.69* -39.84 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.81* -12.70 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.51* -15.40 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 89.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.21e-02
Calcite 4.13e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.55e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.22e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.57e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.62e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.85e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.84e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.00e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.53e-15 5.18e-18 8.40e-14
Ca[14C]O2[18O](s) 2.18e-17 3.19e-20 5.17e-16
Ca[14C]O[18O]2(s) 4.47e-20 6.55e-23 1.06e-18
Ca[14C][18O]3(s) 3.06e-23 4.48e-26 7.27e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9839 permil
R(13C) 1.11477e-02 -2.904 permil
R(14C) 8.48898e-14 7.2192 pmc
R(18O) H2O(l) 1.99520e-03 -4.9854 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9854 permil
R(13C) CO2(aq) 1.10680e-02 -10.039 permil
R(14C) CO2(aq) 8.36783e-14 7.1162 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9854 permil
R(13C) HCO3- 1.11642e-02 -1.4267 permil
R(14C) HCO3- 8.51407e-14 7.2405 pmc
R(18O) CO3-2 1.99520e-03 -4.9854 permil
R(13C) CO3-2 1.11482e-02 -2.8597 permil
R(14C) CO3-2 8.48965e-14 7.2198 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.11864e-02 0.55114 permil
R(14C) Calcite 8.54783e-14 7.2693 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2244e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7235e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.957e-16 4.943e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.347 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.856e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.286 -125.286 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.028e-40
H2 1.514e-40 1.516e-40 -39.820 -39.819 0.001
O(0) 3.620e-13
O2 1.803e-13 1.806e-13 -12.744 -12.743 0.001
O[18O] 7.194e-16 7.206e-16 -15.143 -15.142 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.242 -127.242 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.364 -138.363 0.001
[14C](4) 4.957e-16
H[14C]O3- 4.004e-16 3.664e-16 -15.398 -15.436 -0.039
[14C]O2 8.335e-17 8.349e-17 -16.079 -16.078 0.001
CaH[14C]O3+ 8.458e-18 7.760e-18 -17.073 -17.110 -0.037
H[14C]O2[18O]- 7.989e-19 7.310e-19 -18.098 -18.136 -0.039
H[14C]O[18O]O- 7.989e-19 7.310e-19 -18.098 -18.136 -0.039
H[14C][18O]O2- 7.989e-19 7.310e-19 -18.098 -18.136 -0.039
Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001
[14C]O[18O] 3.466e-19 3.472e-19 -18.460 -18.459 0.001
[14C]O3-2 2.376e-19 1.665e-19 -18.624 -18.778 -0.154
CaH[14C]O2[18O]+ 1.688e-20 1.548e-20 -19.773 -19.810 -0.037
CaH[14C]O[18O]O+ 1.688e-20 1.548e-20 -19.773 -19.810 -0.037
CaH[14C][18O]O2+ 1.688e-20 1.548e-20 -19.773 -19.810 -0.037
Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001
H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.798 -20.836 -0.039
H[14C][18O]2O- 1.594e-21 1.458e-21 -20.798 -20.836 -0.039
H[14C][18O]O[18O]- 1.594e-21 1.458e-21 -20.798 -20.836 -0.039
[14C]O2[18O]-2 1.422e-21 9.968e-22 -20.847 -21.001 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 7.208e-16
O[18O] 7.194e-16 7.206e-16 -15.143 -15.142 0.001
[18O]2 7.177e-19 7.188e-19 -18.144 -18.143 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.38* -127.24 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.97* -21.48 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.50* -138.36 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.61 -16.08 -1.47 [14C]O2
[14C]O[18O](g) -16.99* -18.78 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.85* -18.14 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.29* -7.58 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.08* -4.88 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.97* -10.28 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.43* -125.29 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.67* -39.82 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.85* -12.74 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.55* -15.44 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 90.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.26e-02
Calcite 4.18e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.58e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.29e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.62e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.68e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.88e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.91e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.05e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.54e-15 5.07e-18 8.31e-14
Ca[14C]O2[18O](s) 2.18e-17 3.13e-20 5.12e-16
Ca[14C]O[18O]2(s) 4.47e-20 6.42e-23 1.05e-18
Ca[14C][18O]3(s) 3.06e-23 4.39e-26 7.19e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9838 permil
R(13C) 1.11479e-02 -2.8883 permil
R(14C) 8.40129e-14 7.1446 pmc
R(18O) H2O(l) 1.99520e-03 -4.9853 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9853 permil
R(13C) CO2(aq) 1.10681e-02 -10.024 permil
R(14C) CO2(aq) 8.28140e-14 7.0427 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9853 permil
R(13C) HCO3- 1.11644e-02 -1.411 permil
R(14C) HCO3- 8.42612e-14 7.1658 pmc
R(18O) CO3-2 1.99520e-03 -4.9853 permil
R(13C) CO3-2 1.11484e-02 -2.8441 permil
R(14C) CO3-2 8.40195e-14 7.1452 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.11865e-02 0.56684 permil
R(14C) Calcite 8.45953e-14 7.1942 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.631e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.906e-16 4.892e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.344 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.856e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.260 -125.259 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.074e-40
H2 1.537e-40 1.540e-40 -39.813 -39.813 0.001
O(0) 3.511e-13
O2 1.748e-13 1.751e-13 -12.757 -12.757 0.001
O[18O] 6.977e-16 6.988e-16 -15.156 -15.156 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.216 -127.215 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.342 -138.341 0.001
[14C](4) 4.906e-16
H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039
[14C]O2 8.249e-17 8.263e-17 -16.084 -16.083 0.001
CaH[14C]O3+ 8.371e-18 7.680e-18 -17.077 -17.115 -0.037
H[14C]O2[18O]- 7.906e-19 7.234e-19 -18.102 -18.141 -0.039
H[14C]O[18O]O- 7.906e-19 7.234e-19 -18.102 -18.141 -0.039
H[14C][18O]O2- 7.906e-19 7.234e-19 -18.102 -18.141 -0.039
Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001
[14C]O[18O] 3.430e-19 3.436e-19 -18.465 -18.464 0.001
[14C]O3-2 2.351e-19 1.648e-19 -18.629 -18.783 -0.154
CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037
CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037
CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037
Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001
H[14C]O[18O]2- 1.577e-21 1.443e-21 -20.802 -20.841 -0.039
H[14C][18O]2O- 1.577e-21 1.443e-21 -20.802 -20.841 -0.039
H[14C][18O]O[18O]- 1.577e-21 1.443e-21 -20.802 -20.841 -0.039
[14C]O2[18O]-2 1.408e-21 9.865e-22 -20.852 -21.006 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.991e-16
O[18O] 6.977e-16 6.988e-16 -15.156 -15.156 0.001
[18O]2 6.960e-19 6.972e-19 -18.157 -18.157 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.36* -127.22 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.98* -21.48 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.48* -138.34 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.61 -16.08 -1.47 [14C]O2
[14C]O[18O](g) -17.00* -18.78 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.87* -18.16 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.29* -7.59 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.08* -4.89 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.98* -10.29 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.40* -125.26 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.66* -39.81 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.86* -12.76 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.56* -15.46 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 91.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.31e-02
Calcite 4.23e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.61e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.35e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.66e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.73e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.92e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 5.98e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.09e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.54e-15 4.97e-18 8.23e-14
Ca[14C]O2[18O](s) 2.18e-17 3.06e-20 5.07e-16
Ca[14C]O[18O]2(s) 4.48e-20 6.28e-23 1.04e-18
Ca[14C][18O]3(s) 3.06e-23 4.30e-26 7.12e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9836 permil
R(13C) 1.11481e-02 -2.873 permil
R(14C) 8.31540e-14 7.0716 pmc
R(18O) H2O(l) 1.99520e-03 -4.9851 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9851 permil
R(13C) CO2(aq) 1.10683e-02 -10.008 permil
R(14C) CO2(aq) 8.19673e-14 6.9707 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9851 permil
R(13C) HCO3- 1.11646e-02 -1.3957 permil
R(14C) HCO3- 8.33997e-14 7.0925 pmc
R(18O) CO3-2 1.99520e-03 -4.9851 permil
R(13C) CO3-2 1.11486e-02 -2.8288 permil
R(14C) CO3-2 8.31605e-14 7.0721 pmc
R(18O) Calcite 2.05265e-03 23.661 permil
R(13C) Calcite 1.11867e-02 0.58223 permil
R(14C) Calcite 8.37304e-14 7.1206 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2838e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7696e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.856e-16 4.842e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.339 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.857e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.218 -125.218 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.149e-40
H2 1.574e-40 1.577e-40 -39.803 -39.802 0.001
O(0) 3.347e-13
O2 1.667e-13 1.670e-13 -12.778 -12.777 0.001
O[18O] 6.652e-16 6.663e-16 -15.177 -15.176 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.174 -127.174 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.305 -138.304 0.001
[14C](4) 4.856e-16
H[14C]O3- 3.922e-16 3.589e-16 -15.406 -15.445 -0.039
[14C]O2 8.165e-17 8.178e-17 -16.088 -16.087 0.001
CaH[14C]O3+ 8.285e-18 7.601e-18 -17.082 -17.119 -0.037
H[14C]O2[18O]- 7.825e-19 7.160e-19 -18.106 -18.145 -0.039
H[14C]O[18O]O- 7.825e-19 7.160e-19 -18.106 -18.145 -0.039
H[14C][18O]O2- 7.825e-19 7.160e-19 -18.106 -18.145 -0.039
Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001
[14C]O[18O] 3.395e-19 3.401e-19 -18.469 -18.468 0.001
[14C]O3-2 2.327e-19 1.631e-19 -18.633 -18.787 -0.154
CaH[14C]O2[18O]+ 1.653e-20 1.517e-20 -19.782 -19.819 -0.037
CaH[14C]O[18O]O+ 1.653e-20 1.517e-20 -19.782 -19.819 -0.037
CaH[14C][18O]O2+ 1.653e-20 1.517e-20 -19.782 -19.819 -0.037
Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001
H[14C]O[18O]2- 1.561e-21 1.429e-21 -20.807 -20.845 -0.039
H[14C][18O]2O- 1.561e-21 1.429e-21 -20.807 -20.845 -0.039
H[14C][18O]O[18O]- 1.561e-21 1.429e-21 -20.807 -20.845 -0.039
[14C]O2[18O]-2 1.393e-21 9.765e-22 -20.856 -21.010 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.665e-16
O[18O] 6.652e-16 6.663e-16 -15.177 -15.176 0.001
[18O]2 6.636e-19 6.647e-19 -18.178 -18.177 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.31* -127.17 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.98* -21.49 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.44* -138.30 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.62 -16.09 -1.47 [14C]O2
[14C]O[18O](g) -17.00* -18.79 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.89* -18.18 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.30* -7.59 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.08* -4.89 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.98* -10.29 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.36* -125.22 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.65* -39.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.88* -12.78 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.59* -15.48 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 92.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.36e-02
Calcite 4.28e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.64e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.41e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.70e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.79e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.95e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.05e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.14e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.55e-15 4.87e-18 8.15e-14
Ca[14C]O2[18O](s) 2.18e-17 3.00e-20 5.02e-16
Ca[14C]O[18O]2(s) 4.49e-20 6.16e-23 1.03e-18
Ca[14C][18O]3(s) 3.07e-23 4.21e-26 7.05e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9835 permil
R(13C) 1.11482e-02 -2.858 permil
R(14C) 8.23124e-14 7 pmc
R(18O) H2O(l) 1.99520e-03 -4.985 permil
R(18O) OH- 1.92124e-03 -41.873 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.985 permil
R(13C) CO2(aq) 1.10685e-02 -9.9936 permil
R(14C) CO2(aq) 8.11377e-14 6.9001 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.985 permil
R(13C) HCO3- 1.11648e-02 -1.3806 permil
R(14C) HCO3- 8.25556e-14 7.0207 pmc
R(18O) CO3-2 1.99520e-03 -4.985 permil
R(13C) CO3-2 1.11487e-02 -2.8137 permil
R(14C) CO3-2 8.23189e-14 7.0006 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11869e-02 0.5973 permil
R(14C) Calcite 8.28830e-14 7.0485 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8584e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.807e-16 4.793e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.336 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.855e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.196 -125.195 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.190e-40
H2 1.595e-40 1.598e-40 -39.797 -39.797 0.001
O(0) 3.261e-13
O2 1.624e-13 1.627e-13 -12.789 -12.789 0.001
O[18O] 6.481e-16 6.491e-16 -15.188 -15.188 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.152 -127.151 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.287 -138.286 0.001
[14C](4) 4.807e-16
H[14C]O3- 3.882e-16 3.552e-16 -15.411 -15.449 -0.039
[14C]O2 8.082e-17 8.096e-17 -16.092 -16.092 0.001
CaH[14C]O3+ 8.201e-18 7.524e-18 -17.086 -17.124 -0.037
H[14C]O2[18O]- 7.746e-19 7.088e-19 -18.111 -18.149 -0.039
H[14C]O[18O]O- 7.746e-19 7.088e-19 -18.111 -18.149 -0.039
H[14C][18O]O2- 7.746e-19 7.088e-19 -18.111 -18.149 -0.039
Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001
[14C]O[18O] 3.361e-19 3.366e-19 -18.474 -18.473 0.001
[14C]O3-2 2.304e-19 1.615e-19 -18.638 -18.792 -0.154
CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037
CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037
CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037
Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001
H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.850 -0.039
H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.850 -0.039
H[14C][18O]O[18O]- 1.546e-21 1.414e-21 -20.811 -20.850 -0.039
[14C]O2[18O]-2 1.379e-21 9.666e-22 -20.860 -21.015 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.494e-16
O[18O] 6.481e-16 6.491e-16 -15.188 -15.188 0.001
[18O]2 6.465e-19 6.476e-19 -18.189 -18.189 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.29* -127.15 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.99* -21.49 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.43* -138.29 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.62 -16.09 -1.47 [14C]O2
[14C]O[18O](g) -17.00* -18.79 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.90* -18.19 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.30* -7.60 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.09* -4.90 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.99* -10.30 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.34* -125.20 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.65* -39.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.90* -12.79 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.60* -15.49 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 93.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.41e-02
Calcite 4.33e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.67e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.47e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.74e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.84e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 2.98e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.12e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.19e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.55e-15 4.77e-18 8.06e-14
Ca[14C]O2[18O](s) 2.19e-17 2.94e-20 4.97e-16
Ca[14C]O[18O]2(s) 4.49e-20 6.03e-23 1.02e-18
Ca[14C][18O]3(s) 3.07e-23 4.13e-26 6.97e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9833 permil
R(13C) 1.11484e-02 -2.8433 permil
R(14C) 8.14877e-14 6.9299 pmc
R(18O) H2O(l) 1.99520e-03 -4.9849 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9849 permil
R(13C) CO2(aq) 1.10686e-02 -9.9789 permil
R(14C) CO2(aq) 8.03248e-14 6.831 pmc
R(18O) CO2(aq) 2.07917e-03 36.889 permil
R(18O) HCO3- 1.99520e-03 -4.9849 permil
R(13C) HCO3- 1.11649e-02 -1.3659 permil
R(14C) HCO3- 8.17285e-14 6.9504 pmc
R(18O) CO3-2 1.99520e-03 -4.9849 permil
R(13C) CO3-2 1.11489e-02 -2.799 permil
R(14C) CO3-2 8.14941e-14 6.9304 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11870e-02 0.61206 permil
R(14C) Calcite 8.20526e-14 6.9779 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2725e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6828e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.759e-16 4.745e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.335 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.856e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.191 -125.190 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.198e-40
H2 1.599e-40 1.602e-40 -39.796 -39.795 0.001
O(0) 3.244e-13
O2 1.615e-13 1.618e-13 -12.792 -12.791 0.001
O[18O] 6.446e-16 6.457e-16 -15.191 -15.190 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.147 -127.146 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.286 -138.286 0.001
[14C](4) 4.759e-16
H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039
[14C]O2 8.001e-17 8.014e-17 -16.097 -16.096 0.001
CaH[14C]O3+ 8.119e-18 7.449e-18 -17.090 -17.128 -0.037
H[14C]O2[18O]- 7.669e-19 7.017e-19 -18.115 -18.154 -0.039
H[14C]O[18O]O- 7.669e-19 7.017e-19 -18.115 -18.154 -0.039
H[14C][18O]O2- 7.669e-19 7.017e-19 -18.115 -18.154 -0.039
Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001
[14C]O[18O] 3.327e-19 3.333e-19 -18.478 -18.477 0.001
[14C]O3-2 2.281e-19 1.599e-19 -18.642 -18.796 -0.154
CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037
CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037
CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037
Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001
H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039
H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039
H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039
[14C]O2[18O]-2 1.365e-21 9.569e-22 -20.865 -21.019 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.459e-16
O[18O] 6.446e-16 6.457e-16 -15.191 -15.190 0.001
[18O]2 6.431e-19 6.441e-19 -18.192 -18.191 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.29* -127.15 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -19.99* -21.50 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.43* -138.29 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
[14C]O[18O](g) -17.01* -18.80 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.90* -18.19 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.30* -7.60 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.09* -4.90 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -17.99* -10.30 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.33* -125.19 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.65* -39.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.90* -12.79 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.60* -15.49 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 94.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.46e-02
Calcite 4.38e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.70e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.54e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.79e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.90e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.02e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.19e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.24e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.56e-15 4.68e-18 7.98e-14
Ca[14C]O2[18O](s) 2.19e-17 2.88e-20 4.92e-16
Ca[14C]O[18O]2(s) 4.50e-20 5.91e-23 1.01e-18
Ca[14C][18O]3(s) 3.08e-23 4.05e-26 6.91e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9832 permil
R(13C) 1.11486e-02 -2.8288 permil
R(14C) 8.06794e-14 6.8611 pmc
R(18O) H2O(l) 1.99520e-03 -4.9847 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9847 permil
R(13C) CO2(aq) 1.10688e-02 -9.9646 permil
R(14C) CO2(aq) 7.95280e-14 6.7632 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99520e-03 -4.9847 permil
R(13C) HCO3- 1.11651e-02 -1.3514 permil
R(14C) HCO3- 8.09178e-14 6.8814 pmc
R(18O) CO3-2 1.99520e-03 -4.9847 permil
R(13C) CO3-2 1.11491e-02 -2.7846 permil
R(14C) CO3-2 8.06857e-14 6.8617 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11872e-02 0.62654 permil
R(14C) Calcite 8.12386e-14 6.9087 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2949e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7154e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.711e-16 4.698e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.337 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.854e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.203 -125.202 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.177e-40
H2 1.589e-40 1.591e-40 -39.799 -39.798 0.001
O(0) 3.287e-13
O2 1.637e-13 1.639e-13 -12.786 -12.785 0.001
O[18O] 6.531e-16 6.542e-16 -15.185 -15.184 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.158 -127.158 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.302 -138.301 0.001
[14C](4) 4.711e-16
H[14C]O3- 3.805e-16 3.482e-16 -15.420 -15.458 -0.039
[14C]O2 7.922e-17 7.935e-17 -16.101 -16.100 0.001
CaH[14C]O3+ 8.039e-18 7.375e-18 -17.095 -17.132 -0.037
H[14C]O2[18O]- 7.593e-19 6.947e-19 -18.120 -18.158 -0.039
H[14C]O[18O]O- 7.593e-19 6.947e-19 -18.120 -18.158 -0.039
H[14C][18O]O2- 7.593e-19 6.947e-19 -18.120 -18.158 -0.039
Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001
[14C]O[18O] 3.294e-19 3.300e-19 -18.482 -18.482 0.001
[14C]O3-2 2.258e-19 1.583e-19 -18.646 -18.801 -0.154
CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037
CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037
CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037
Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001
H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039
H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039
H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039
[14C]O2[18O]-2 1.352e-21 9.474e-22 -20.869 -21.023 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.545e-16
O[18O] 6.531e-16 6.542e-16 -15.185 -15.184 0.001
[18O]2 6.516e-19 6.527e-19 -18.186 -18.185 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.30* -127.16 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.00* -21.50 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.44* -138.30 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
[14C]O[18O](g) -17.01* -18.80 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.90* -18.19 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.31* -7.61 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.10* -4.91 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.00* -10.31 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.34* -125.20 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.65* -39.80 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.89* -12.79 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.59* -15.49 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 95.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.51e-02
Calcite 4.43e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.73e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.60e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.83e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 4.95e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.05e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.26e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.28e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.56e-15 4.59e-18 7.91e-14
Ca[14C]O2[18O](s) 2.19e-17 2.82e-20 4.87e-16
Ca[14C]O[18O]2(s) 4.50e-20 5.80e-23 9.99e-19
Ca[14C][18O]3(s) 3.08e-23 3.97e-26 6.84e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9831 permil
R(13C) 1.11487e-02 -2.8147 permil
R(14C) 7.98869e-14 6.7938 pmc
R(18O) H2O(l) 1.99520e-03 -4.9846 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.023 permil
R(18O) O2(aq) 1.99520e-03 -4.9846 permil
R(13C) CO2(aq) 1.10690e-02 -9.9506 permil
R(14C) CO2(aq) 7.87468e-14 6.6968 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99520e-03 -4.9846 permil
R(13C) HCO3- 1.11652e-02 -1.3373 permil
R(14C) HCO3- 8.01230e-14 6.8138 pmc
R(18O) CO3-2 1.99520e-03 -4.9846 permil
R(13C) CO3-2 1.11492e-02 -2.7704 permil
R(14C) CO3-2 7.98932e-14 6.7943 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11874e-02 0.64073 permil
R(14C) Calcite 8.04407e-14 6.8408 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8132e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.665e-16 4.651e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.330 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.856e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.151 -125.150 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.274e-40
H2 1.637e-40 1.640e-40 -39.786 -39.785 0.001
O(0) 3.096e-13
O2 1.542e-13 1.545e-13 -12.812 -12.811 0.001
O[18O] 6.153e-16 6.164e-16 -15.211 -15.210 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.107 -127.106 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.255 -138.254 0.001
[14C](4) 4.665e-16
H[14C]O3- 3.768e-16 3.448e-16 -15.424 -15.462 -0.039
[14C]O2 7.844e-17 7.857e-17 -16.105 -16.105 0.001
CaH[14C]O3+ 7.960e-18 7.303e-18 -17.099 -17.137 -0.037
H[14C]O2[18O]- 7.518e-19 6.879e-19 -18.124 -18.162 -0.039
H[14C]O[18O]O- 7.518e-19 6.879e-19 -18.124 -18.162 -0.039
H[14C][18O]O2- 7.518e-19 6.879e-19 -18.124 -18.162 -0.039
Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001
[14C]O[18O] 3.262e-19 3.267e-19 -18.487 -18.486 0.001
[14C]O3-2 2.236e-19 1.567e-19 -18.651 -18.805 -0.154
CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037
CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037
CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037
Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001
H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039
H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039
H[14C][18O]O[18O]- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039
[14C]O2[18O]-2 1.338e-21 9.381e-22 -20.873 -21.028 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 6.166e-16
O[18O] 6.153e-16 6.164e-16 -15.211 -15.210 0.001
[18O]2 6.139e-19 6.149e-19 -18.212 -18.211 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.25* -127.11 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.00* -21.50 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.39* -138.25 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.64 -16.10 -1.47 [14C]O2
[14C]O[18O](g) -17.02* -18.80 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.92* -18.21 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.31* -7.61 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.10* -4.91 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.00* -10.31 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.29* -125.15 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.64* -39.79 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.92* -12.81 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.62* -15.51 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 96.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.56e-02
Calcite 4.48e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.76e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.66e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.87e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.01e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.08e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.33e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.33e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.57e-15 4.50e-18 7.83e-14
Ca[14C]O2[18O](s) 2.20e-17 2.77e-20 4.82e-16
Ca[14C]O[18O]2(s) 4.51e-20 5.69e-23 9.90e-19
Ca[14C][18O]3(s) 3.08e-23 3.89e-26 6.77e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9829 permil
R(13C) 1.11489e-02 -2.8008 permil
R(14C) 7.91099e-14 6.7277 pmc
R(18O) H2O(l) 1.99521e-03 -4.9844 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(18O) O2(aq) 1.99521e-03 -4.9844 permil
R(13C) CO2(aq) 1.10691e-02 -9.9368 permil
R(14C) CO2(aq) 7.79809e-14 6.6317 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9844 permil
R(13C) HCO3- 1.11654e-02 -1.3234 permil
R(14C) HCO3- 7.93436e-14 6.7476 pmc
R(18O) CO3-2 1.99521e-03 -4.9844 permil
R(13C) CO3-2 1.11494e-02 -2.7566 permil
R(14C) CO3-2 7.91160e-14 6.7282 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11875e-02 0.65465 permil
R(14C) Calcite 7.96582e-14 6.7743 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.6984e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.510e-05 6.491e-05
[14C] 4.620e-16 4.606e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.319 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.855e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.066 -125.065 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.438e-40
H2 1.719e-40 1.722e-40 -39.765 -39.764 0.001
O(0) 2.807e-13
O2 1.398e-13 1.400e-13 -12.854 -12.854 0.001
O[18O] 5.579e-16 5.588e-16 -15.253 -15.253 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.022 -127.021 0.001
[13C](4) 6.510e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.174 -138.173 0.001
[14C](4) 4.620e-16
H[14C]O3- 3.731e-16 3.414e-16 -15.428 -15.467 -0.039
[14C]O2 7.768e-17 7.781e-17 -16.110 -16.109 0.001
CaH[14C]O3+ 7.882e-18 7.232e-18 -17.103 -17.141 -0.037
H[14C]O2[18O]- 7.445e-19 6.812e-19 -18.128 -18.167 -0.039
H[14C]O[18O]O- 7.445e-19 6.812e-19 -18.128 -18.167 -0.039
H[14C][18O]O2- 7.445e-19 6.812e-19 -18.128 -18.167 -0.039
Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001
[14C]O[18O] 3.230e-19 3.235e-19 -18.491 -18.490 0.001
[14C]O3-2 2.214e-19 1.552e-19 -18.655 -18.809 -0.154
CaH[14C]O2[18O]+ 1.573e-20 1.443e-20 -19.803 -19.841 -0.037
CaH[14C]O[18O]O+ 1.573e-20 1.443e-20 -19.803 -19.841 -0.037
CaH[14C][18O]O2+ 1.573e-20 1.443e-20 -19.803 -19.841 -0.037
Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001
H[14C]O[18O]2- 1.485e-21 1.359e-21 -20.828 -20.867 -0.039
H[14C][18O]2O- 1.485e-21 1.359e-21 -20.828 -20.867 -0.039
H[14C][18O]O[18O]- 1.485e-21 1.359e-21 -20.828 -20.867 -0.039
[14C]O2[18O]-2 1.325e-21 9.290e-22 -20.878 -21.032 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.590e-16
O[18O] 5.579e-16 5.588e-16 -15.253 -15.253 0.001
[18O]2 5.566e-19 5.575e-19 -18.254 -18.254 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.16* -127.02 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.01* -21.51 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.31* -138.17 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.64 -16.11 -1.47 [14C]O2
[14C]O[18O](g) -17.02* -18.81 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.96* -18.25 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.32* -7.61 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.11* -4.91 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.00* -10.31 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.20* -125.06 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.61* -39.76 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.96* -12.85 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.66* -15.55 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 97.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.61e-02
Calcite 4.53e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.79e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.72e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.91e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.06e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.12e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.40e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.38e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.57e-15 4.41e-18 7.75e-14
Ca[14C]O2[18O](s) 2.20e-17 2.72e-20 4.77e-16
Ca[14C]O[18O]2(s) 4.51e-20 5.58e-23 9.80e-19
Ca[14C][18O]3(s) 3.09e-23 3.82e-26 6.71e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9828 permil
R(13C) 1.11490e-02 -2.7872 permil
R(14C) 7.83478e-14 6.6629 pmc
R(18O) H2O(l) 1.99521e-03 -4.9843 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(18O) O2(aq) 1.99521e-03 -4.9843 permil
R(13C) CO2(aq) 1.10693e-02 -9.9233 permil
R(14C) CO2(aq) 7.72297e-14 6.5678 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9843 permil
R(13C) HCO3- 1.11656e-02 -1.3098 permil
R(14C) HCO3- 7.85793e-14 6.6826 pmc
R(18O) CO3-2 1.99521e-03 -4.9843 permil
R(13C) CO3-2 1.11495e-02 -2.743 permil
R(14C) CO3-2 7.83539e-14 6.6634 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11877e-02 0.66829 permil
R(14C) Calcite 7.88909e-14 6.709 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7054e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.511e-05 6.492e-05
[14C] 4.575e-16 4.562e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.312 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.855e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.007 -125.007 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.555e-40
H2 1.778e-40 1.781e-40 -39.750 -39.749 0.001
O(0) 2.625e-13
O2 1.307e-13 1.309e-13 -12.884 -12.883 0.001
O[18O] 5.217e-16 5.225e-16 -15.283 -15.282 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.963 -126.963 0.001
[13C](4) 6.511e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.120e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.120 -138.119 0.001
[14C](4) 4.575e-16
H[14C]O3- 3.695e-16 3.381e-16 -15.432 -15.471 -0.039
[14C]O2 7.693e-17 7.706e-17 -16.114 -16.113 0.001
CaH[14C]O3+ 7.806e-18 7.162e-18 -17.108 -17.145 -0.037
H[14C]O2[18O]- 7.373e-19 6.746e-19 -18.132 -18.171 -0.039
H[14C]O[18O]O- 7.373e-19 6.746e-19 -18.132 -18.171 -0.039
H[14C][18O]O2- 7.373e-19 6.746e-19 -18.132 -18.171 -0.039
Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001
[14C]O[18O] 3.199e-19 3.204e-19 -18.495 -18.494 0.001
[14C]O3-2 2.193e-19 1.537e-19 -18.659 -18.813 -0.154
CaH[14C]O2[18O]+ 1.558e-20 1.429e-20 -19.808 -19.845 -0.037
CaH[14C]O[18O]O+ 1.558e-20 1.429e-20 -19.808 -19.845 -0.037
CaH[14C][18O]O2+ 1.558e-20 1.429e-20 -19.808 -19.845 -0.037
Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001
H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039
H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039
H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039
[14C]O2[18O]-2 1.313e-21 9.200e-22 -20.882 -21.036 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.227e-16
O[18O] 5.217e-16 5.225e-16 -15.283 -15.282 0.001
[18O]2 5.204e-19 5.213e-19 -18.284 -18.283 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.10* -126.96 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.01* -21.51 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.26* -138.12 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.64 -16.11 -1.47 [14C]O2
[14C]O[18O](g) -17.03* -18.81 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.99* -18.28 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.32* -7.62 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.11* -4.92 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.01* -10.32 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.15* -125.01 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.60* -39.75 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.99* -12.88 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.69* -15.58 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 98.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.66e-02
Calcite 4.58e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.82e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.78e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 3.96e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.12e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.15e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.47e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.43e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.58e-15 4.33e-18 7.68e-14
Ca[14C]O2[18O](s) 2.20e-17 2.66e-20 4.73e-16
Ca[14C]O[18O]2(s) 4.52e-20 5.47e-23 9.71e-19
Ca[14C][18O]3(s) 3.09e-23 3.74e-26 6.64e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9827 permil
R(13C) 1.11492e-02 -2.7739 permil
R(14C) 7.76003e-14 6.5993 pmc
R(18O) H2O(l) 1.99521e-03 -4.9842 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(18O) O2(aq) 1.99521e-03 -4.9842 permil
R(13C) CO2(aq) 1.10694e-02 -9.9101 permil
R(14C) CO2(aq) 7.64928e-14 6.5051 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9842 permil
R(13C) HCO3- 1.11657e-02 -1.2964 permil
R(14C) HCO3- 7.78295e-14 6.6188 pmc
R(18O) CO3-2 1.99521e-03 -4.9842 permil
R(13C) CO3-2 1.11497e-02 -2.7296 permil
R(14C) CO3-2 7.76063e-14 6.5998 pmc
R(18O) Calcite 2.05265e-03 23.662 permil
R(13C) Calcite 1.11878e-02 0.68168 permil
R(14C) Calcite 7.81382e-14 6.645 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.223e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.8223e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.511e-05 6.492e-05
[14C] 4.531e-16 4.518e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.326 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.855e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.115 -125.114 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.342e-40
H2 1.671e-40 1.674e-40 -39.777 -39.776 0.001
O(0) 2.971e-13
O2 1.480e-13 1.482e-13 -12.830 -12.829 0.001
O[18O] 5.904e-16 5.914e-16 -15.229 -15.228 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.071 -127.070 0.001
[13C](4) 6.511e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.231 -138.230 0.001
[14C](4) 4.531e-16
H[14C]O3- 3.660e-16 3.349e-16 -15.436 -15.475 -0.039
[14C]O2 7.620e-17 7.632e-17 -16.118 -16.117 0.001
CaH[14C]O3+ 7.732e-18 7.094e-18 -17.112 -17.149 -0.037
H[14C]O2[18O]- 7.303e-19 6.682e-19 -18.137 -18.175 -0.039
H[14C]O[18O]O- 7.303e-19 6.682e-19 -18.137 -18.175 -0.039
H[14C][18O]O2- 7.303e-19 6.682e-19 -18.137 -18.175 -0.039
Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001
[14C]O[18O] 3.168e-19 3.174e-19 -18.499 -18.498 0.001
[14C]O3-2 2.172e-19 1.522e-19 -18.663 -18.817 -0.154
CaH[14C]O2[18O]+ 1.543e-20 1.415e-20 -19.812 -19.849 -0.037
CaH[14C]O[18O]O+ 1.543e-20 1.415e-20 -19.812 -19.849 -0.037
CaH[14C][18O]O2+ 1.543e-20 1.415e-20 -19.812 -19.849 -0.037
Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001
H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.837 -20.875 -0.039
H[14C][18O]2O- 1.457e-21 1.333e-21 -20.837 -20.875 -0.039
H[14C][18O]O[18O]- 1.457e-21 1.333e-21 -20.837 -20.875 -0.039
[14C]O2[18O]-2 1.300e-21 9.112e-22 -20.886 -21.040 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.916e-16
O[18O] 5.904e-16 5.914e-16 -15.229 -15.228 0.001
[18O]2 5.890e-19 5.899e-19 -18.230 -18.229 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.21* -127.07 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.01* -21.52 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.37* -138.23 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.65 -16.12 -1.47 [14C]O2
[14C]O[18O](g) -17.03* -18.82 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.94* -18.23 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.33* -7.62 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.11* -4.92 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.01* -10.32 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.25* -125.11 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.63* -39.78 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.94* -12.83 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.64* -15.53 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 99.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.71e-02
Calcite 4.63e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.85e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.85e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 4.00e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.17e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.19e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.54e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.48e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.58e-15 4.24e-18 7.61e-14
Ca[14C]O2[18O](s) 2.20e-17 2.61e-20 4.68e-16
Ca[14C]O[18O]2(s) 4.52e-20 5.37e-23 9.62e-19
Ca[14C][18O]3(s) 3.10e-23 3.67e-26 6.58e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9825 permil
R(13C) 1.11493e-02 -2.7608 permil
R(14C) 7.68668e-14 6.5369 pmc
R(18O) H2O(l) 1.99521e-03 -4.984 permil
R(18O) OH- 1.92124e-03 -41.872 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(18O) O2(aq) 1.99521e-03 -4.984 permil
R(13C) CO2(aq) 1.10695e-02 -9.8971 permil
R(14C) CO2(aq) 7.57699e-14 6.4436 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.984 permil
R(13C) HCO3- 1.11659e-02 -1.2833 permil
R(14C) HCO3- 7.70940e-14 6.5562 pmc
R(18O) CO3-2 1.99521e-03 -4.984 permil
R(13C) CO3-2 1.11498e-02 -2.7165 permil
R(14C) CO3-2 7.68729e-14 6.5374 pmc
R(18O) Calcite 2.05265e-03 23.663 permil
R(13C) Calcite 1.11880e-02 0.69481 permil
R(14C) Calcite 7.73997e-14 6.5822 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.2649e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7782e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.511e-05 6.492e-05
[14C] 4.489e-16 4.476e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.315 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.855e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.030 -125.029 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.509e-40
H2 1.755e-40 1.757e-40 -39.756 -39.755 0.001
O(0) 2.695e-13
O2 1.342e-13 1.344e-13 -12.872 -12.872 0.001
O[18O] 5.355e-16 5.364e-16 -15.271 -15.271 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -126.986 -126.985 0.001
[13C](4) 6.511e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.151 -138.150 0.001
[14C](4) 4.489e-16
H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039
[14C]O2 7.548e-17 7.560e-17 -16.122 -16.121 0.001
CaH[14C]O3+ 7.659e-18 7.026e-18 -17.116 -17.153 -0.037
H[14C]O2[18O]- 7.234e-19 6.619e-19 -18.141 -18.179 -0.039
H[14C]O[18O]O- 7.234e-19 6.619e-19 -18.141 -18.179 -0.039
H[14C][18O]O2- 7.234e-19 6.619e-19 -18.141 -18.179 -0.039
Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001
[14C]O[18O] 3.139e-19 3.144e-19 -18.503 -18.503 0.001
[14C]O3-2 2.151e-19 1.508e-19 -18.667 -18.822 -0.154
CaH[14C]O2[18O]+ 1.528e-20 1.402e-20 -19.816 -19.853 -0.037
CaH[14C]O[18O]O+ 1.528e-20 1.402e-20 -19.816 -19.853 -0.037
CaH[14C][18O]O2+ 1.528e-20 1.402e-20 -19.816 -19.853 -0.037
Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001
H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039
H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039
H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039
[14C]O2[18O]-2 1.288e-21 9.026e-22 -20.890 -21.044 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.366e-16
O[18O] 5.355e-16 5.364e-16 -15.271 -15.271 0.001
[18O]2 5.342e-19 5.351e-19 -18.272 -18.272 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.13* -126.99 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.02* -21.52 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.29* -138.15 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.65 -16.12 -1.47 [14C]O2
[14C]O[18O](g) -17.03* -18.82 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.98* -18.27 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.33* -7.63 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.12* -4.93 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.02* -10.33 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.17* -125.03 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.61* -39.76 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.98* -12.87 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.68* -15.57 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
Reaction step 100.
Using solution 1.
Using solid solution assemblage 1. With [14C]
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 113.
5.000e-04 moles of the following reaction have been added:
Relative
Reactant moles
Calcite 0.98283
Ca[13C]O3(s) 0.01101
CaCO2[18O](s) 0.00608
Ca[13C]O2[18O](s) 0.00007
CaCO[18O]2(s) 0.00001
Ca[13C]O[18O]2(s) 0.00000
CaC[18O]3(s) 0.00000
Ca[13C][18O]3(s) 0.00000
Relative
Element moles
C 0.98893
Ca 1.00000
O 2.99384
[13C] 0.01108
[18O] 0.00618
----------------------------------User print-----------------------------------
Calcite added: 0 0 5.0000e-04
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 4.76e-02
Calcite 4.67e-02 4.91e-04 9.83e-01
CaCO2[18O](s) 2.88e-04 3.03e-06 6.05e-03
CaCO[18O]2(s) 5.91e-07 6.21e-09 1.24e-05
CaC[18O]3(s) 4.04e-10 4.25e-12 8.50e-09
Ca[13C]O3(s) 5.23e-04 5.50e-06 1.10e-02
Ca[13C]O2[18O](s) 3.22e-06 3.39e-08 6.77e-05
Ca[13C]O[18O]2(s) 6.61e-09 6.96e-11 1.39e-07
Ca[13C][18O]3(s) 4.52e-12 4.76e-14 9.51e-11
Ca[14C]O3(s) 3.58e-15 4.16e-18 7.54e-14
Ca[14C]O2[18O](s) 2.21e-17 2.56e-20 4.64e-16
Ca[14C]O[18O]2(s) 4.53e-20 5.27e-23 9.53e-19
Ca[14C][18O]3(s) 3.10e-23 3.60e-26 6.52e-22
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(18O) 1.99521e-03 -4.9824 permil
R(13C) 1.11495e-02 -2.748 permil
R(14C) 7.61472e-14 6.4757 pmc
R(18O) H2O(l) 1.99521e-03 -4.9839 permil
R(18O) OH- 1.92124e-03 -41.871 permil
R(18O) H3O+ 2.04134e-03 18.024 permil
R(18O) O2(aq) 1.99521e-03 -4.9839 permil
R(13C) CO2(aq) 1.10697e-02 -9.8843 permil
R(14C) CO2(aq) 7.50605e-14 6.3833 pmc
R(18O) CO2(aq) 2.07917e-03 36.89 permil
R(18O) HCO3- 1.99521e-03 -4.9839 permil
R(13C) HCO3- 1.11660e-02 -1.2704 permil
R(14C) HCO3- 7.63722e-14 6.4949 pmc
R(18O) CO3-2 1.99521e-03 -4.9839 permil
R(13C) CO3-2 1.11500e-02 -2.7037 permil
R(14C) CO3-2 7.61531e-14 6.4762 pmc
R(18O) Calcite 2.05265e-03 23.663 permil
R(13C) Calcite 1.11881e-02 0.7077 permil
R(14C) Calcite 7.66750e-14 6.5206 pmc
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha 18O O2(aq)/H2O(l) 1 -2.285e-09 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324
Alpha 18O CO3-2/H2O(l) 1 -1.7656e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282
-----------------------------Solution composition------------------------------
Elements Molality Moles
[13C] 6.511e-05 6.492e-05
[14C] 4.447e-16 4.434e-16
[18O] 1.109e-01 1.106e-01
C 5.840e-03 5.822e-03
Ca 2.451e-03 2.444e-03
----------------------------Description of solution----------------------------
pH = 6.988 Charge balance
pe = 11.327 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 7.137e-03
Mass of water (kg) = 9.971e-01
Total alkalinity (eq/kg) = 4.902e-03
Total CO2 (mol/kg) = 5.840e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.857e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110126e+02
Total O = 5.540996e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H3O+ 1.112e-07 1.027e-07 -6.954 -6.988 -0.034
OH- 1.063e-07 9.709e-08 -6.974 -7.013 -0.039
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -125.124 -125.123 0.001
C(4) 5.840e-03
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039
CO2 9.961e-04 9.978e-04 -3.002 -3.001 0.001
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CO3-2 2.799e-06 1.962e-06 -5.553 -5.707 -0.154
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039
CO2[18O]-2 1.675e-08 1.174e-08 -7.776 -7.930 -0.154
Ca 2.451e-03
Ca+2 2.344e-03 1.660e-03 -2.630 -2.780 -0.150
CaHCO3+ 9.934e-05 9.114e-05 -4.003 -4.040 -0.037
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001
H(0) 3.325e-40
H2 1.662e-40 1.665e-40 -39.779 -39.779 0.001
O(0) 3.002e-13
O2 1.495e-13 1.497e-13 -12.825 -12.825 0.001
O[18O] 5.965e-16 5.975e-16 -15.224 -15.224 0.001
[13C](-4) 0.000e+00
[13C]H4 0.000e+00 0.000e+00 -127.080 -127.079 0.001
[13C](4) 6.511e-05
H[13C]O3- 5.251e-05 4.805e-05 -4.280 -4.318 -0.039
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037
H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039
Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.154
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.154
[14C](-4) 0.000e+00
[14C]H4 0.000e+00 0.000e+00 -138.248 -138.248 0.001
[14C](4) 4.447e-16
H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039
[14C]O2 7.477e-17 7.489e-17 -16.126 -16.126 0.001
CaH[14C]O3+ 7.587e-18 6.961e-18 -17.120 -17.157 -0.037
H[14C]O2[18O]- 7.166e-19 6.557e-19 -18.145 -18.183 -0.039
H[14C]O[18O]O- 7.166e-19 6.557e-19 -18.145 -18.183 -0.039
H[14C][18O]O2- 7.166e-19 6.557e-19 -18.145 -18.183 -0.039
Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001
[14C]O[18O] 3.109e-19 3.114e-19 -18.507 -18.507 0.001
[14C]O3-2 2.131e-19 1.494e-19 -18.671 -18.826 -0.154
CaH[14C]O2[18O]+ 1.514e-20 1.389e-20 -19.820 -19.857 -0.037
CaH[14C]O[18O]O+ 1.514e-20 1.389e-20 -19.820 -19.857 -0.037
CaH[14C][18O]O2+ 1.514e-20 1.389e-20 -19.820 -19.857 -0.037
Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001
H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039
H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039
H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039
[14C]O2[18O]-2 1.276e-21 8.942e-22 -20.894 -21.049 -0.154
[18O](-2) 1.109e-01
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746
HCO2[18O]- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HCO[18O]O- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
HC[18O]O2- 9.383e-06 8.585e-06 -5.028 -5.066 -0.039
CO[18O] 4.142e-06 4.149e-06 -5.383 -5.382 0.001
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037
[18O](0) 5.977e-16
O[18O] 5.965e-16 5.975e-16 -15.224 -15.224 0.001
[18O]2 5.951e-19 5.961e-19 -18.225 -18.225 0.001
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -8.85* -10.36 -1.50 [13C][18O]2 Delta_V -36.14 cm3/mol
[13C]H4(g) -124.22* -127.08 -2.86 [13C]H4 Delta_V -180.69 cm3/mol
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
[13C]O[18O](g) -5.87* -7.66 -1.79 [13C]O[18O] Delta_V -18.07 cm3/mol
[14C][18O]2(g) -20.02* -21.53 -1.50 [14C][18O]2 Delta_V -36.14 cm3/mol
[14C]H4(g) -135.39* -138.25 -2.86 [14C]H4 Delta_V -180.69 cm3/mol
[14C]O2(g) -14.66 -16.13 -1.47 [14C]O2
[14C]O[18O](g) -17.04* -18.83 -1.79 [14C]O[18O] Delta_V -18.07 cm3/mol
[18O]2(g) -15.93* -18.22 -2.29 [18O]2 Delta_V 72.27 cm3/mol
C[18O]2(g) -6.90* -8.40 -1.50 C[18O]2 Delta_V -36.14 cm3/mol
Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17* 3.54 7.71 Ca[13C]O2[18O] Delta_V 36.14 cm3/mol
Ca[13C]O3(s) -1.96* 6.24 8.20 Ca[13C]O3 Delta_V 54.21 cm3/mol
Ca[13C]O[18O]2(s) -6.86* 0.84 7.69 Ca[13C]O[18O]2 Delta_V 18.07 cm3/mol
Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3
Ca[14C]O2[18O](s) -15.33* -7.63 7.70 Ca[14C]O2[18O] Delta_V 36.14 cm3/mol
Ca[14C]O3(s) -13.12* -4.93 8.19 Ca[14C]O3 Delta_V 54.21 cm3/mol
Ca[14C]O[18O]2(s) -18.02* -10.33 7.69 Ca[14C]O[18O]2 Delta_V 18.07 cm3/mol
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
CaCO2[18O](s) -2.22* 5.49 7.71 CaCO2[18O] Delta_V 36.14 cm3/mol
CaCO[18O]2(s) -4.91* 2.79 7.70 CaCO[18O]2 Delta_V 18.07 cm3/mol
Calcite -0.01* -8.49 -8.48 CaCO3 Delta_V 54.21 cm3/mol
CH4(g) -122.26* -125.12 -2.86 CH4 Delta_V -180.69 cm3/mol
CO2(g) -1.53 -3.00 -1.47 CO2
CO[18O](g) -3.91* -5.70 -1.79 CO[18O] Delta_V -18.07 cm3/mol
H2(g) -36.63* -39.78 -3.15 H2 Delta_V -36.14 cm3/mol
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51* -0.00 1.51 H2O Delta_V 18.07 cm3/mol
O2(g) -9.93* -12.82 -2.89 O2 Delta_V 108.41 cm3/mol
O[18O](g) -12.63* -15.52 -2.89 O[18O] Delta_V 90.34 cm3/mol
* with Delta_V * (P - 1) / 2.3RT.
------------------
End of simulation.
------------------
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Reading input data for simulation 114.
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End of run.
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