mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
b7ab869a13
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6632 1feff8c3-07ed-0310-ac33-dd36852eb9cd
53206 lines
2.8 MiB
53206 lines
2.8 MiB
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_tsv ex20-c13.tsv
|
|
-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_tsv ex20-c14.tsv
|
|
-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) = 1.280e-18
|
|
Total CO2 (mol/kg) = 3.444e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.280e-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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 (0)
|
|
OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0)
|
|
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000 (0)
|
|
C(4) 3.444e-03
|
|
CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000 (0)
|
|
HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003 (0)
|
|
H(0) 2.144e-32
|
|
H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000 (0)
|
|
O(0) 7.256e-29
|
|
O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000 (0)
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
CH4(g) -90.50 -93.36 -2.86 CH4
|
|
CO2(g) -1.00 -2.47 -1.47 CO2
|
|
H2(g) -28.82 -31.97 -3.15 H2
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -25.55 -28.44 -2.89 O2
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99517e-03 -5.0035 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
|
|
|
|
--------------------------------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 -2.2153e-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 -9.7744e-10 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
|
|
|
|
C 3.912e-03 3.901e-03
|
|
Ca 5.014e-04 5.000e-04
|
|
[13C] 4.280e-05 4.267e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.863 Charge balance
|
|
pe = 12.093 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) = -2.158e-18
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 10
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540414e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 (0)
|
|
OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -121.787 -121.787 0.000 (0)
|
|
C(4) 3.912e-03
|
|
CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0)
|
|
HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0)
|
|
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0)
|
|
CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0)
|
|
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0)
|
|
CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0)
|
|
C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0)
|
|
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
Ca 5.014e-04
|
|
Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0)
|
|
CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0)
|
|
CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0)
|
|
CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0)
|
|
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
H(0) 1.738e-39
|
|
H2 8.692e-40 8.695e-40 -39.061 -39.061 0.000 (0)
|
|
O(0) 1.102e-14
|
|
O2 5.490e-15 5.492e-15 -14.260 -14.260 0.000 (0)
|
|
O[18O] 2.191e-17 2.191e-17 -16.659 -16.659 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -123.749 -123.749 0.000 (0)
|
|
[13C](4) 4.280e-05
|
|
[13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0)
|
|
H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0)
|
|
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0)
|
|
CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0)
|
|
H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
[13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0)
|
|
Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0)
|
|
[13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000 (0)
|
|
CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -133.773 -133.773 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
[14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0)
|
|
H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0)
|
|
[14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0)
|
|
CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0)
|
|
H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
[14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0)
|
|
Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0)
|
|
[14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0)
|
|
CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0)
|
|
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0)
|
|
[18O](0) 2.195e-17
|
|
O[18O] 2.191e-17 2.191e-17 -16.659 -16.659 0.000 (0)
|
|
[18O]2 2.185e-20 2.186e-20 -19.660 -19.660 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -120.89 -123.75 -2.86 [13C]H4
|
|
[13C]O2(g) -3.03 -4.50 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2
|
|
[14C]H4(g) -130.91 -133.77 -2.86 [14C]H4
|
|
[14C]O2(g) -13.05 -14.52 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.37 -19.66 -2.29 [18O]2
|
|
C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2
|
|
Calcite -2.39 -10.87 -8.48 CaCO3
|
|
CH4(g) -118.93 -121.79 -2.86 CH4
|
|
CO2(g) -1.07 -2.54 -1.47 CO2
|
|
CO[18O](g) -3.45 -5.24 -1.79 CO[18O]
|
|
H2(g) -35.91 -39.06 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.37 -14.26 -2.89 O2
|
|
O[18O](g) -14.07 -16.96 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.2877e-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 -2.0867e-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
|
|
|
|
C 4.408e-03 4.396e-03
|
|
Ca 1.003e-03 1.000e-03
|
|
[13C] 4.835e-05 4.821e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.235 Charge balance
|
|
pe = 11.818 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) = -7.744e-16
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540564e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 (0)
|
|
OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.649 -122.648 0.000 (0)
|
|
C(4) 4.408e-03
|
|
CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0)
|
|
HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0)
|
|
CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0)
|
|
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0)
|
|
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0)
|
|
CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0)
|
|
CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0)
|
|
HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
Ca 1.003e-03
|
|
Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0)
|
|
CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0)
|
|
CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0)
|
|
CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0)
|
|
CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0)
|
|
CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0)
|
|
H(0) 1.109e-39
|
|
H2 5.544e-40 5.548e-40 -39.256 -39.256 0.000 (0)
|
|
O(0) 2.707e-14
|
|
O2 1.348e-14 1.349e-14 -13.870 -13.870 0.000 (0)
|
|
O[18O] 5.380e-17 5.383e-17 -16.269 -16.269 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.610 -124.610 0.000 (0)
|
|
[13C](4) 4.835e-05
|
|
[13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0)
|
|
H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0)
|
|
CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0)
|
|
[13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0)
|
|
H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0)
|
|
[13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0)
|
|
CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
[13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0)
|
|
H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -134.688 -134.688 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
[14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0)
|
|
H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0)
|
|
CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0)
|
|
[14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0)
|
|
H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0)
|
|
[14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0)
|
|
CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
[14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0)
|
|
H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0)
|
|
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
[18O](0) 5.390e-17
|
|
O[18O] 5.380e-17 5.383e-17 -16.269 -16.269 0.000 (0)
|
|
[18O]2 5.367e-20 5.370e-20 -19.270 -19.270 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.75 -124.61 -2.86 [13C]H4
|
|
[13C]O2(g) -3.11 -4.58 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2
|
|
[14C]H4(g) -131.83 -134.69 -2.86 [14C]H4
|
|
[14C]O2(g) -13.19 -14.66 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.98 -19.27 -2.29 [18O]2
|
|
C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2
|
|
Calcite -1.46 -9.94 -8.48 CaCO3
|
|
CH4(g) -119.79 -122.65 -2.86 CH4
|
|
CO2(g) -1.15 -2.62 -1.47 CO2
|
|
CO[18O](g) -3.53 -5.32 -1.79 CO[18O]
|
|
H2(g) -36.11 -39.26 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.98 -13.87 -2.89 O2
|
|
O[18O](g) -13.68 -16.57 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99517e-03 -5.0002 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
|
|
|
|
--------------------------------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 -2.2584e-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 -2.3024e-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
|
|
|
|
C 4.904e-03 4.890e-03
|
|
Ca 1.504e-03 1.500e-03
|
|
[13C] 5.391e-05 5.375e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.503 Charge balance
|
|
pe = 11.590 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) = -1.933e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540714e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 (0)
|
|
OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.066 -123.065 0.000 (0)
|
|
C(4) 4.904e-03
|
|
HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0)
|
|
CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0)
|
|
CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0)
|
|
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0)
|
|
HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0)
|
|
CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0)
|
|
CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0)
|
|
Ca 1.504e-03
|
|
Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.122 (0)
|
|
CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0)
|
|
CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0)
|
|
CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0)
|
|
CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0)
|
|
CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0)
|
|
H(0) 9.230e-40
|
|
H2 4.615e-40 4.620e-40 -39.336 -39.335 0.000 (0)
|
|
O(0) 3.903e-14
|
|
O2 1.944e-14 1.946e-14 -13.711 -13.711 0.000 (0)
|
|
O[18O] 7.755e-17 7.763e-17 -16.110 -16.110 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.027 -125.027 0.000 (0)
|
|
[13C](4) 5.391e-05
|
|
H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0)
|
|
[13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0)
|
|
CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0)
|
|
[13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0)
|
|
H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0)
|
|
[13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0)
|
|
CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
[13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.152 -135.152 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0)
|
|
[14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0)
|
|
CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0)
|
|
[14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0)
|
|
H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0)
|
|
[14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0)
|
|
CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
[14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0)
|
|
HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
[18O](0) 7.771e-17
|
|
O[18O] 7.755e-17 7.763e-17 -16.110 -16.110 0.000 (0)
|
|
[18O]2 7.737e-20 7.745e-20 -19.111 -19.111 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.17 -125.03 -2.86 [13C]H4
|
|
[13C]O2(g) -3.21 -4.68 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.29 -135.15 -2.86 [14C]H4
|
|
[14C]O2(g) -13.33 -14.80 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.82 -19.11 -2.29 [18O]2
|
|
C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2
|
|
Calcite -0.87 -9.35 -8.48 CaCO3
|
|
CH4(g) -120.21 -123.07 -2.86 CH4
|
|
CO2(g) -1.25 -2.72 -1.47 CO2
|
|
CO[18O](g) -3.63 -5.42 -1.79 CO[18O]
|
|
H2(g) -36.19 -39.34 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.82 -13.71 -2.89 O2
|
|
O[18O](g) -13.52 -16.41 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99518e-03 -4.9985 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
|
|
|
|
--------------------------------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 -2.2625e-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 -1.5222e-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
|
|
|
|
C 5.400e-03 5.384e-03
|
|
Ca 2.006e-03 2.000e-03
|
|
[13C] 5.947e-05 5.929e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.750 Charge balance
|
|
pe = 11.282 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) = -3.458e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540863e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 (0)
|
|
OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.698 -122.698 0.001 (0)
|
|
C(4) 5.400e-03
|
|
HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0)
|
|
CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0)
|
|
CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0)
|
|
HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0)
|
|
CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0)
|
|
CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0)
|
|
CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0)
|
|
C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001 (0)
|
|
Ca 2.006e-03
|
|
Ca+2 1.933e-03 1.407e-03 -2.714 -2.852 -0.138 (0)
|
|
CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0)
|
|
CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0)
|
|
CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0)
|
|
CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0)
|
|
H(0) 1.228e-39
|
|
H2 6.138e-40 6.147e-40 -39.212 -39.211 0.001 (0)
|
|
O(0) 2.204e-14
|
|
O2 1.097e-14 1.099e-14 -13.960 -13.959 0.001 (0)
|
|
O[18O] 4.379e-17 4.385e-17 -16.359 -16.358 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.659 -124.659 0.001 (0)
|
|
[13C](4) 5.947e-05
|
|
H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0)
|
|
[13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0)
|
|
CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0)
|
|
H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
[13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0)
|
|
Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0)
|
|
[13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0)
|
|
CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
Ca[13C]O2[18O] 1.462e-10 1.464e-10 -9.835 -9.835 0.001 (0)
|
|
[13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0)
|
|
[13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -134.827 -134.827 0.001 (0)
|
|
[14C](4) 4.061e-15
|
|
H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0)
|
|
[14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0)
|
|
CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0)
|
|
H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
[14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0)
|
|
Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0)
|
|
[14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0)
|
|
CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0)
|
|
[14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0)
|
|
[14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
[18O](0) 4.388e-17
|
|
O[18O] 4.379e-17 4.385e-17 -16.359 -16.358 0.001 (0)
|
|
[18O]2 4.369e-20 4.375e-20 -19.360 -19.359 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.80 -124.66 -2.86 [13C]H4
|
|
[13C]O2(g) -3.34 -4.81 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2
|
|
[14C]H4(g) -131.97 -134.83 -2.86 [14C]H4
|
|
[14C]O2(g) -13.50 -14.97 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.07 -19.36 -2.29 [18O]2
|
|
C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2
|
|
Calcite -0.40 -8.88 -8.48 CaCO3
|
|
CH4(g) -119.84 -122.70 -2.86 CH4
|
|
CO2(g) -1.38 -2.84 -1.47 CO2
|
|
CO[18O](g) -3.76 -5.54 -1.79 CO[18O]
|
|
H2(g) -36.06 -39.21 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.07 -13.96 -2.89 O2
|
|
O[18O](g) -13.77 -16.66 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 5.60e-05
|
|
Calcite 5.50e-05 5.50e-05 9.83e-01
|
|
CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03
|
|
CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05
|
|
CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09
|
|
Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02
|
|
Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05
|
|
Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07
|
|
Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11
|
|
Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13
|
|
Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15
|
|
Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18
|
|
Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99518e-03 -4.9955 permil
|
|
R(13C) 1.10276e-02 -13.647 permil
|
|
R(14C) 6.88762e-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(18O) O2(aq) 1.99518e-03 -4.997 permil
|
|
R(13C) CO2(aq) 1.09487e-02 -20.706 permil
|
|
R(14C) CO2(aq) 6.78931e-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 -12.187 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(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10658e-02 -10.23 permil
|
|
R(14C) Calcite 6.93535e-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 O2(aq)/H2O(l) 1 -2.268e-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 -1.7106e-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
|
|
|
|
C 5.841e-03 5.824e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.441e-05 6.422e-05
|
|
[14C] 4.023e-15 4.011e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.133 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 4.902e-03
|
|
Total CO2 (mol/kg) = 5.841e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.717e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.573 -123.573 0.001 (0)
|
|
C(4) 5.841e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.118e-40
|
|
H2 4.059e-40 4.065e-40 -39.392 -39.391 0.001 (0)
|
|
O(0) 5.036e-14
|
|
O2 2.508e-14 2.512e-14 -13.601 -13.600 0.001 (0)
|
|
O[18O] 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.534 -125.533 0.001 (0)
|
|
[13C](4) 6.441e-05
|
|
H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0)
|
|
[13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0)
|
|
CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0)
|
|
H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0)
|
|
[13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
[13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.741 -135.741 0.001 (0)
|
|
[14C](4) 4.023e-15
|
|
H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0)
|
|
[14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0)
|
|
CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0)
|
|
H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0)
|
|
[14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0)
|
|
[14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0)
|
|
H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
[14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.003e-16
|
|
O[18O] 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0)
|
|
[18O]2 9.983e-20 1.000e-19 -19.001 -19.000 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.67 -125.53 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.88 -135.74 -2.86 [14C]H4
|
|
[14C]O2(g) -13.70 -15.17 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.71 -19.00 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.71 -123.57 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.24 -39.39 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.71 -13.60 -2.89 O2
|
|
O[18O](g) -13.41 -16.30 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.34513e-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(18O) O2(aq) 1.99518e-03 -4.9969 permil
|
|
R(13C) CO2(aq) 1.09594e-02 -19.751 permil
|
|
R(14C) CO2(aq) 6.25457e-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 -11.223 permil
|
|
R(14C) HCO3- 6.36387e-13 54.12 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9969 permil
|
|
R(13C) CO3-2 1.10389e-02 -12.642 permil
|
|
R(14C) CO3-2 6.34562e-13 53.964 pmc
|
|
R(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10766e-02 -9.2642 permil
|
|
R(14C) Calcite 6.38911e-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 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 -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 -1.8084e-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
|
|
|
|
C 5.841e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.447e-05 6.428e-05
|
|
[14C] 3.706e-15 3.695e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.132 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 4.902e-03
|
|
Total CO2 (mol/kg) = 5.841e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.731e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.569 -123.568 0.001 (0)
|
|
C(4) 5.841e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.139e-40
|
|
H2 4.069e-40 4.076e-40 -39.390 -39.390 0.001 (0)
|
|
O(0) 5.010e-14
|
|
O2 2.495e-14 2.499e-14 -13.603 -13.602 0.001 (0)
|
|
O[18O] 9.956e-17 9.972e-17 -16.002 -16.001 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.529 -125.528 0.001 (0)
|
|
[13C](4) 6.447e-05
|
|
H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0)
|
|
[13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0)
|
|
H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0)
|
|
[13C]O3-2 3.093e-08 2.166e-08 -7.510 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
[13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.773 -135.772 0.001 (0)
|
|
[14C](4) 3.706e-15
|
|
H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0)
|
|
[14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0)
|
|
CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0)
|
|
H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0)
|
|
H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0)
|
|
H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0)
|
|
Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0)
|
|
[14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0)
|
|
[14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0)
|
|
H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0)
|
|
H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0)
|
|
[14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 9.976e-17
|
|
O[18O] 9.956e-17 9.972e-17 -16.002 -16.001 0.001 (0)
|
|
[18O]2 9.932e-20 9.948e-20 -19.003 -19.002 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.67 -125.53 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.91 -135.77 -2.86 [14C]H4
|
|
[14C]O2(g) -13.74 -15.20 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.71 -19.00 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.71 -123.57 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.24 -39.39 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.71 -13.60 -2.89 O2
|
|
O[18O](g) -13.41 -16.30 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 5.84537e-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(18O) O2(aq) 1.99518e-03 -4.9968 permil
|
|
R(13C) CO2(aq) 1.09692e-02 -18.87 permil
|
|
R(14C) CO2(aq) 5.76194e-13 49.001 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- 5.86263e-13 49.857 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9968 permil
|
|
R(13C) CO3-2 1.10488e-02 -11.755 permil
|
|
R(14C) CO3-2 5.84582e-13 49.714 pmc
|
|
R(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10866e-02 -8.3742 permil
|
|
R(14C) Calcite 5.88588e-13 50.055 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 -2.2545e-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 -1.6926e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.453e-05 6.434e-05
|
|
[14C] 3.414e-15 3.404e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.066 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.733e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.041 -123.040 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.103e-39
|
|
H2 5.515e-40 5.524e-40 -39.258 -39.258 0.001 (0)
|
|
O(0) 2.727e-14
|
|
O2 1.358e-14 1.361e-14 -13.867 -13.866 0.001 (0)
|
|
O[18O] 5.420e-17 5.429e-17 -16.266 -16.265 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.001 -125.000 0.001 (0)
|
|
[13C](4) 6.453e-05
|
|
H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0)
|
|
[13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.543e-08 4.550e-08 -7.343 -7.342 0.001 (0)
|
|
[13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.280 -135.279 0.001 (0)
|
|
[14C](4) 3.414e-15
|
|
H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0)
|
|
[14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0)
|
|
CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0)
|
|
H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0)
|
|
H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0)
|
|
H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0)
|
|
Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0)
|
|
[14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0)
|
|
[14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0)
|
|
H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0)
|
|
H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0)
|
|
[14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.431e-17
|
|
O[18O] 5.420e-17 5.429e-17 -16.266 -16.265 0.001 (0)
|
|
[18O]2 5.407e-20 5.416e-20 -19.267 -19.266 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.14 -125.00 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.42 -135.28 -2.86 [14C]H4
|
|
[14C]O2(g) -13.77 -15.24 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.98 -19.27 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.18 -123.04 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.11 -39.26 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.97 -13.87 -2.89 O2
|
|
O[18O](g) -13.67 -16.57 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 5.38496e-13 45.795 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(18O) O2(aq) 1.99518e-03 -4.9966 permil
|
|
R(13C) CO2(aq) 1.09783e-02 -18.059 permil
|
|
R(14C) CO2(aq) 5.30811e-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 -9.5159 permil
|
|
R(14C) HCO3- 5.40087e-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 5.38538e-13 45.798 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.10957e-02 -7.554 permil
|
|
R(14C) Calcite 5.42228e-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 O2(aq)/H2O(l) 1 -2.251e-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 -1.7313e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.458e-05 6.439e-05
|
|
[14C] 3.145e-15 3.136e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 10.952 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.719e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.125 -122.124 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.869e-39
|
|
H2 9.344e-40 9.360e-40 -39.029 -39.029 0.001 (0)
|
|
O(0) 9.501e-15
|
|
O2 4.732e-15 4.739e-15 -14.325 -14.324 0.001 (0)
|
|
O[18O] 1.888e-17 1.891e-17 -16.724 -16.723 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0)
|
|
[13C](4) 6.458e-05
|
|
H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0)
|
|
[13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.546e-08 4.554e-08 -7.342 -7.342 0.001 (0)
|
|
[13C]O3-2 3.098e-08 2.170e-08 -7.509 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -134.400 -134.399 0.001 (0)
|
|
[14C](4) 3.145e-15
|
|
H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0)
|
|
[14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0)
|
|
CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0)
|
|
H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0)
|
|
H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0)
|
|
H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0)
|
|
Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0)
|
|
[14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0)
|
|
[14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0)
|
|
H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0)
|
|
H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0)
|
|
[14C]O2[18O]-2 9.030e-21 6.326e-21 -20.044 -20.199 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.892e-17
|
|
O[18O] 1.888e-17 1.891e-17 -16.724 -16.723 0.001 (0)
|
|
[18O]2 1.884e-20 1.887e-20 -19.725 -19.724 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.22 -124.08 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2
|
|
[14C]H4(g) -131.54 -134.40 -2.86 [14C]H4
|
|
[14C]O2(g) -13.81 -15.28 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.43 -19.72 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -119.26 -122.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -35.88 -39.03 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.43 -14.32 -2.89 O2
|
|
O[18O](g) -14.13 -17.02 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.46e-16 2.46e-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 -10.227 permil
|
|
R(14C) 4.96082e-13 42.188 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(18O) O2(aq) 1.99518e-03 -4.9965 permil
|
|
R(13C) CO2(aq) 1.09867e-02 -17.311 permil
|
|
R(14C) CO2(aq) 4.89002e-13 41.586 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 -8.7616 permil
|
|
R(14C) HCO3- 4.97547e-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 4.96120e-13 42.191 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11042e-02 -6.7983 permil
|
|
R(14C) Calcite 4.99520e-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 O2(aq)/H2O(l) 1 -2.2521e-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 -1.7569e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.463e-05 6.444e-05
|
|
[14C] 2.897e-15 2.889e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.029 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.682e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.746 -122.745 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.307e-39
|
|
H2 6.536e-40 6.547e-40 -39.185 -39.184 0.001 (0)
|
|
O(0) 1.942e-14
|
|
O2 9.670e-15 9.686e-15 -14.015 -14.014 0.001 (0)
|
|
O[18O] 3.859e-17 3.865e-17 -16.414 -16.413 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.705 -124.704 0.001 (0)
|
|
[13C](4) 6.463e-05
|
|
H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0)
|
|
[13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.100e-08 2.172e-08 -7.509 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.056 -135.056 0.001 (0)
|
|
[14C](4) 2.897e-15
|
|
H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0)
|
|
[14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0)
|
|
CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0)
|
|
H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0)
|
|
H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0)
|
|
H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0)
|
|
Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0)
|
|
[14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0)
|
|
[14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.860e-20 9.045e-20 -19.006 -19.044 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.860e-20 9.045e-20 -19.006 -19.044 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.860e-20 9.045e-20 -19.006 -19.044 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0)
|
|
H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0)
|
|
H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0)
|
|
[14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.866e-17
|
|
O[18O] 3.859e-17 3.865e-17 -16.414 -16.413 0.001 (0)
|
|
[18O]2 3.849e-20 3.856e-20 -19.415 -19.414 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.84 -124.70 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.20 -135.06 -2.86 [14C]H4
|
|
[14C]O2(g) -13.84 -15.31 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.12 -19.41 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -119.88 -122.74 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.03 -39.18 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.12 -14.01 -2.89 O2
|
|
O[18O](g) -13.82 -16.71 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -9.5335 permil
|
|
R(14C) 4.57008e-13 38.865 pmc
|
|
R(18O) H2O(l) 1.99518e-03 -4.9963 permil
|
|
R(18O) OH- 1.92122e-03 -41.883 permil
|
|
R(18O) H3O+ 2.04132e-03 18.011 permil
|
|
R(18O) O2(aq) 1.99518e-03 -4.9963 permil
|
|
R(13C) CO2(aq) 1.09944e-02 -16.622 permil
|
|
R(14C) CO2(aq) 4.50485e-13 38.31 pmc
|
|
R(18O) CO2(aq) 2.07915e-03 36.877 permil
|
|
R(18O) HCO3- 1.99518e-03 -4.9963 permil
|
|
R(13C) HCO3- 1.10900e-02 -8.0665 permil
|
|
R(14C) HCO3- 4.58358e-13 38.98 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9963 permil
|
|
R(13C) CO3-2 1.10741e-02 -9.4901 permil
|
|
R(14C) CO3-2 4.57043e-13 38.868 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11120e-02 -6.1019 permil
|
|
R(14C) Calcite 4.60175e-13 39.134 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 -2.2661e-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 -1.763e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.467e-05 6.448e-05
|
|
[14C] 2.669e-15 2.661e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.113 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.683e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.414 -123.413 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.897e-40
|
|
H2 4.448e-40 4.456e-40 -39.352 -39.351 0.001 (0)
|
|
O(0) 4.192e-14
|
|
O2 2.088e-14 2.091e-14 -13.680 -13.680 0.001 (0)
|
|
O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.373 -125.372 0.001 (0)
|
|
[13C](4) 6.467e-05
|
|
H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0)
|
|
[13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.760 -135.760 0.001 (0)
|
|
[14C](4) 2.669e-15
|
|
H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0)
|
|
[14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0)
|
|
CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0)
|
|
H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0)
|
|
H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0)
|
|
H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0)
|
|
Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0)
|
|
[14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0)
|
|
[14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0)
|
|
H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0)
|
|
H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0)
|
|
[14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 8.348e-17
|
|
O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0)
|
|
[18O]2 8.311e-20 8.325e-20 -19.080 -19.080 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.51 -125.37 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.90 -135.76 -2.86 [14C]H4
|
|
[14C]O2(g) -13.88 -15.35 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.79 -19.08 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.55 -123.41 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.20 -39.35 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.79 -13.68 -2.89 O2
|
|
O[18O](g) -13.49 -16.38 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -8.8939 permil
|
|
R(14C) 4.21011e-13 35.804 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 -15.987 permil
|
|
R(14C) CO2(aq) 4.15002e-13 35.293 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 -7.4261 permil
|
|
R(14C) HCO3- 4.22255e-13 35.909 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9962 permil
|
|
R(13C) CO3-2 1.10812e-02 -8.8505 permil
|
|
R(14C) CO3-2 4.21044e-13 35.806 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11192e-02 -5.4601 permil
|
|
R(14C) Calcite 4.23929e-13 36.052 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 -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 -1.615e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.471e-05 6.453e-05
|
|
[14C] 2.459e-15 2.452e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.136 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.696e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.598 -123.597 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.002e-40
|
|
H2 4.001e-40 4.008e-40 -39.398 -39.397 0.001 (0)
|
|
O(0) 5.182e-14
|
|
O2 2.581e-14 2.585e-14 -13.588 -13.588 0.001 (0)
|
|
O[18O] 1.030e-16 1.031e-16 -15.987 -15.987 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.557 -125.556 0.001 (0)
|
|
[13C](4) 6.471e-05
|
|
H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.556e-08 4.563e-08 -7.341 -7.341 0.001 (0)
|
|
[13C]O3-2 3.104e-08 2.175e-08 -7.508 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.980 -135.979 0.001 (0)
|
|
[14C](4) 2.459e-15
|
|
H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0)
|
|
[14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0)
|
|
CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0)
|
|
H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0)
|
|
H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0)
|
|
H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0)
|
|
Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0)
|
|
[14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0)
|
|
[14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0)
|
|
H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0)
|
|
H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0)
|
|
[14C]O2[18O]-2 7.060e-21 4.946e-21 -20.151 -20.306 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.032e-16
|
|
O[18O] 1.030e-16 1.031e-16 -15.987 -15.987 0.001 (0)
|
|
[18O]2 1.027e-19 1.029e-19 -18.988 -18.988 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.70 -125.56 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.12 -135.98 -2.86 [14C]H4
|
|
[14C]O2(g) -13.91 -15.38 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.70 -18.99 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.74 -123.60 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.25 -39.40 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.70 -13.59 -2.89 O2
|
|
O[18O](g) -13.40 -16.29 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -8.3046 permil
|
|
R(14C) 3.87850e-13 32.984 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 -15.402 permil
|
|
R(14C) CO2(aq) 3.82314e-13 32.513 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 -6.8359 permil
|
|
R(14C) HCO3- 3.88995e-13 33.081 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9961 permil
|
|
R(13C) CO3-2 1.10878e-02 -8.2611 permil
|
|
R(14C) CO3-2 3.87880e-13 32.986 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11258e-02 -4.8688 permil
|
|
R(14C) Calcite 3.90538e-13 33.212 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 -2.2761e-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 -1.7195e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.475e-05 6.456e-05
|
|
[14C] 2.265e-15 2.259e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.126 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.696e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.520 -123.519 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.371e-40
|
|
H2 4.186e-40 4.192e-40 -39.378 -39.378 0.001 (0)
|
|
O(0) 4.735e-14
|
|
O2 2.358e-14 2.362e-14 -13.627 -13.627 0.001 (0)
|
|
O[18O] 9.410e-17 9.426e-17 -16.026 -16.026 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.478 -125.477 0.001 (0)
|
|
[13C](4) 6.475e-05
|
|
H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.937 -135.937 0.001 (0)
|
|
[14C](4) 2.265e-15
|
|
H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0)
|
|
[14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0)
|
|
CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0)
|
|
H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0)
|
|
H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0)
|
|
H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0)
|
|
Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0)
|
|
[14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0)
|
|
[14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0)
|
|
H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0)
|
|
H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0)
|
|
[14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 9.429e-17
|
|
O[18O] 9.410e-17 9.426e-17 -16.026 -16.026 0.001 (0)
|
|
[18O]2 9.387e-20 9.403e-20 -19.027 -19.027 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.62 -125.48 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.08 -135.94 -2.86 [14C]H4
|
|
[14C]O2(g) -13.95 -15.42 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.74 -19.03 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.66 -123.52 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.23 -39.38 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.73 -13.63 -2.89 O2
|
|
O[18O](g) -13.43 -16.33 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -7.7616 permil
|
|
R(14C) 3.57300e-13 30.386 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 -14.863 permil
|
|
R(14C) CO2(aq) 3.52201e-13 29.952 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 -6.292 permil
|
|
R(14C) HCO3- 3.58355e-13 30.475 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9959 permil
|
|
R(13C) CO3-2 1.10939e-02 -7.7181 permil
|
|
R(14C) CO3-2 3.57328e-13 30.388 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11319e-02 -4.3238 permil
|
|
R(14C) Calcite 3.59776e-13 30.596 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 -2.2697e-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 -1.7365e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.479e-05 6.460e-05
|
|
[14C] 2.087e-15 2.081e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.100 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.692e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.314 -123.314 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 9.422e-40
|
|
H2 4.711e-40 4.719e-40 -39.327 -39.326 0.001 (0)
|
|
O(0) 3.738e-14
|
|
O2 1.862e-14 1.865e-14 -13.730 -13.729 0.001 (0)
|
|
O[18O] 7.428e-17 7.440e-17 -16.129 -16.128 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.273 -125.272 0.001 (0)
|
|
[13C](4) 6.479e-05
|
|
H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.561e-08 4.568e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.768 -135.767 0.001 (0)
|
|
[14C](4) 2.087e-15
|
|
H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0)
|
|
[14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0)
|
|
CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0)
|
|
H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0)
|
|
H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0)
|
|
H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0)
|
|
Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0)
|
|
[14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0)
|
|
[14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0)
|
|
H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0)
|
|
H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0)
|
|
[14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.443e-17
|
|
O[18O] 7.428e-17 7.440e-17 -16.129 -16.128 0.001 (0)
|
|
[18O]2 7.410e-20 7.422e-20 -19.130 -19.129 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.41 -125.27 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.91 -135.77 -2.86 [14C]H4
|
|
[14C]O2(g) -13.99 -15.45 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.84 -19.13 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.45 -123.31 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.18 -39.33 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.84 -13.73 -2.89 O2
|
|
O[18O](g) -13.54 -16.43 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -7.2611 permil
|
|
R(14C) 3.29157e-13 27.992 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 -14.366 permil
|
|
R(14C) CO2(aq) 3.24459e-13 27.593 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 -5.7908 permil
|
|
R(14C) HCO3- 3.30129e-13 28.075 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9958 permil
|
|
R(13C) CO3-2 1.10995e-02 -7.2176 permil
|
|
R(14C) CO3-2 3.29182e-13 27.994 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11375e-02 -3.8217 permil
|
|
R(14C) Calcite 3.31438e-13 28.186 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 -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 -1.7448e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.482e-05 6.463e-05
|
|
[14C] 1.922e-15 1.917e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.159 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.702e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.784 -123.783 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.191e-40
|
|
H2 3.596e-40 3.602e-40 -39.444 -39.444 0.001 (0)
|
|
O(0) 6.417e-14
|
|
O2 3.196e-14 3.201e-14 -13.495 -13.495 0.001 (0)
|
|
O[18O] 1.275e-16 1.277e-16 -15.894 -15.894 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.742 -125.741 0.001 (0)
|
|
[13C](4) 6.482e-05
|
|
H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.273 -136.272 0.001 (0)
|
|
[14C](4) 1.922e-15
|
|
H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0)
|
|
[14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0)
|
|
CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0)
|
|
H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0)
|
|
H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0)
|
|
H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0)
|
|
Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0)
|
|
[14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0)
|
|
[14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0)
|
|
H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0)
|
|
H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0)
|
|
[14C]O2[18O]-2 5.520e-21 3.867e-21 -20.258 -20.413 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.278e-16
|
|
O[18O] 1.275e-16 1.277e-16 -15.894 -15.894 0.001 (0)
|
|
[18O]2 1.272e-19 1.274e-19 -18.895 -18.895 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.88 -125.74 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.41 -136.27 -2.86 [14C]H4
|
|
[14C]O2(g) -14.02 -15.49 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.60 -18.89 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.92 -123.78 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.29 -39.44 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.60 -13.49 -2.89 O2
|
|
O[18O](g) -13.30 -16.19 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -6.8 permil
|
|
R(14C) 3.03230e-13 25.787 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) 1.10247e-02 -13.908 permil
|
|
R(14C) CO2(aq) 2.98902e-13 25.419 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 -5.329 permil
|
|
R(14C) HCO3- 3.04125e-13 25.863 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9957 permil
|
|
R(13C) CO3-2 1.11047e-02 -6.7565 permil
|
|
R(14C) CO3-2 3.03253e-13 25.789 pmc
|
|
R(18O) Calcite 2.05262e-03 23.651 permil
|
|
R(13C) Calcite 1.11426e-02 -3.3589 permil
|
|
R(14C) Calcite 3.05331e-13 25.966 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 -2.2806e-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 -1.6548e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.485e-05 6.466e-05
|
|
[14C] 1.771e-15 1.766e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.060 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.697e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.994 -122.993 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.133e-39
|
|
H2 5.665e-40 5.675e-40 -39.247 -39.246 0.001 (0)
|
|
O(0) 2.585e-14
|
|
O2 1.287e-14 1.289e-14 -13.890 -13.890 0.001 (0)
|
|
O[18O] 5.137e-17 5.145e-17 -16.289 -16.289 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.952 -124.951 0.001 (0)
|
|
[13C](4) 6.485e-05
|
|
H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.519 -135.518 0.001 (0)
|
|
[14C](4) 1.771e-15
|
|
H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0)
|
|
[14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0)
|
|
CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0)
|
|
H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0)
|
|
H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0)
|
|
H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0)
|
|
Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0)
|
|
[14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0)
|
|
[14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0)
|
|
H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0)
|
|
H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0)
|
|
[14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.147e-17
|
|
O[18O] 5.137e-17 5.145e-17 -16.289 -16.289 0.001 (0)
|
|
[18O]2 5.124e-20 5.133e-20 -19.290 -19.290 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.09 -124.95 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.66 -135.52 -2.86 [14C]H4
|
|
[14C]O2(g) -14.06 -15.53 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.00 -19.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.13 -122.99 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.10 -39.25 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.00 -13.89 -2.89 O2
|
|
O[18O](g) -13.70 -16.59 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -6.3751 permil
|
|
R(14C) 2.79345e-13 23.756 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) 1.10294e-02 -13.486 permil
|
|
R(14C) CO2(aq) 2.75358e-13 23.417 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 -4.9035 permil
|
|
R(14C) HCO3- 2.80170e-13 23.826 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9955 permil
|
|
R(13C) CO3-2 1.11094e-02 -6.3315 permil
|
|
R(14C) CO3-2 2.79366e-13 23.758 pmc
|
|
R(18O) Calcite 2.05262e-03 23.651 permil
|
|
R(13C) Calcite 1.11474e-02 -2.9325 permil
|
|
R(14C) Calcite 2.81281e-13 23.921 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 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 -1.6704e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.488e-05 6.469e-05
|
|
[14C] 1.631e-15 1.627e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.061 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.698e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.003 -123.002 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.127e-39
|
|
H2 5.637e-40 5.646e-40 -39.249 -39.248 0.001 (0)
|
|
O(0) 2.611e-14
|
|
O2 1.300e-14 1.303e-14 -13.886 -13.885 0.001 (0)
|
|
O[18O] 5.189e-17 5.198e-17 -16.285 -16.284 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.960 -124.960 0.001 (0)
|
|
[13C](4) 6.488e-05
|
|
H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0)
|
|
[13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.563 -135.562 0.001 (0)
|
|
[14C](4) 1.631e-15
|
|
H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0)
|
|
[14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0)
|
|
CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0)
|
|
H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0)
|
|
H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0)
|
|
H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0)
|
|
Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0)
|
|
[14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0)
|
|
[14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0)
|
|
H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0)
|
|
H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0)
|
|
[14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.199e-17
|
|
O[18O] 5.189e-17 5.198e-17 -16.285 -16.284 0.001 (0)
|
|
[18O]2 5.177e-20 5.185e-20 -19.286 -19.285 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.10 -124.96 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.70 -135.56 -2.86 [14C]H4
|
|
[14C]O2(g) -14.09 -15.56 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.99 -19.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.14 -123.00 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.10 -39.25 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.99 -13.89 -2.89 O2
|
|
O[18O](g) -13.69 -16.59 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.9835 permil
|
|
R(14C) 2.57341e-13 21.885 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) 1.10338e-02 -13.097 permil
|
|
R(14C) CO2(aq) 2.53668e-13 21.573 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 -4.5113 permil
|
|
R(14C) HCO3- 2.58101e-13 21.949 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9954 permil
|
|
R(13C) CO3-2 1.11138e-02 -5.9399 permil
|
|
R(14C) CO3-2 2.57361e-13 21.887 pmc
|
|
R(18O) Calcite 2.05262e-03 23.651 permil
|
|
R(13C) Calcite 1.11518e-02 -2.5396 permil
|
|
R(14C) Calcite 2.59125e-13 22.037 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 -2.2771e-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 -1.7258e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.490e-05 6.471e-05
|
|
[14C] 1.503e-15 1.499e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.106 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.681e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.363 -123.362 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 9.165e-40
|
|
H2 4.582e-40 4.590e-40 -39.339 -39.338 0.001 (0)
|
|
O(0) 3.951e-14
|
|
O2 1.968e-14 1.971e-14 -13.706 -13.705 0.001 (0)
|
|
O[18O] 7.851e-17 7.864e-17 -16.105 -16.104 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.320 -125.319 0.001 (0)
|
|
[13C](4) 6.490e-05
|
|
H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.958 -135.958 0.001 (0)
|
|
[14C](4) 1.503e-15
|
|
H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0)
|
|
[14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0)
|
|
CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0)
|
|
H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0)
|
|
H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0)
|
|
H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0)
|
|
Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0)
|
|
[14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0)
|
|
[14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0)
|
|
H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0)
|
|
H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0)
|
|
[14C]O2[18O]-2 4.315e-21 3.023e-21 -20.365 -20.520 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.867e-17
|
|
O[18O] 7.851e-17 7.864e-17 -16.105 -16.104 0.001 (0)
|
|
[18O]2 7.832e-20 7.845e-20 -19.106 -19.105 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.46 -125.32 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.10 -135.96 -2.86 [14C]H4
|
|
[14C]O2(g) -14.13 -15.60 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.82 -19.11 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.50 -123.36 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.19 -39.34 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.81 -13.71 -2.89 O2
|
|
O[18O](g) -13.51 -16.41 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.6227 permil
|
|
R(14C) 2.37071e-13 20.161 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) 1.10378e-02 -12.739 permil
|
|
R(14C) CO2(aq) 2.33687e-13 19.873 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 -4.15 permil
|
|
R(14C) HCO3- 2.37771e-13 20.221 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9952 permil
|
|
R(13C) CO3-2 1.11178e-02 -5.5791 permil
|
|
R(14C) CO3-2 2.37089e-13 20.163 pmc
|
|
R(18O) Calcite 2.05262e-03 23.651 permil
|
|
R(13C) Calcite 1.11559e-02 -2.1775 permil
|
|
R(14C) Calcite 2.38714e-13 20.301 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 -2.2545e-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 -1.8143e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.493e-05 6.474e-05
|
|
[14C] 1.385e-15 1.380e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.119 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.667e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.461 -123.460 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.661e-40
|
|
H2 4.330e-40 4.338e-40 -39.363 -39.363 0.001 (0)
|
|
O(0) 4.424e-14
|
|
O2 2.203e-14 2.207e-14 -13.657 -13.656 0.001 (0)
|
|
O[18O] 8.791e-17 8.806e-17 -16.056 -16.055 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.418 -125.417 0.001 (0)
|
|
[13C](4) 6.493e-05
|
|
H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.092 -136.091 0.001 (0)
|
|
[14C](4) 1.385e-15
|
|
H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0)
|
|
[14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0)
|
|
CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0)
|
|
H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0)
|
|
H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0)
|
|
H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0)
|
|
Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0)
|
|
[14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0)
|
|
[14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0)
|
|
H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0)
|
|
H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0)
|
|
[14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 8.809e-17
|
|
O[18O] 8.791e-17 8.806e-17 -16.056 -16.055 0.001 (0)
|
|
[18O]2 8.770e-20 8.784e-20 -19.057 -19.056 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.56 -125.42 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.23 -136.09 -2.86 [14C]H4
|
|
[14C]O2(g) -14.16 -15.63 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.77 -19.06 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.60 -123.46 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.21 -39.36 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.76 -13.66 -2.89 O2
|
|
O[18O](g) -13.46 -16.36 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.66e-19 6.66e-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 -5.2902 permil
|
|
R(14C) 2.18397e-13 18.573 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) 1.10415e-02 -12.409 permil
|
|
R(14C) CO2(aq) 2.15280e-13 18.308 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 -3.817 permil
|
|
R(14C) HCO3- 2.19042e-13 18.628 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9951 permil
|
|
R(13C) CO3-2 1.11215e-02 -5.2466 permil
|
|
R(14C) CO3-2 2.18414e-13 18.574 pmc
|
|
R(18O) Calcite 2.05263e-03 23.651 permil
|
|
R(13C) Calcite 1.11596e-02 -1.8439 permil
|
|
R(14C) Calcite 2.19911e-13 18.702 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 -3.6637e-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 -1.6959e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.495e-05 6.476e-05
|
|
[14C] 1.275e-15 1.272e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.112 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.668e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.405 -123.404 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.945e-40
|
|
H2 4.473e-40 4.480e-40 -39.349 -39.349 0.001 (0)
|
|
O(0) 4.147e-14
|
|
O2 2.065e-14 2.069e-14 -13.685 -13.684 0.001 (0)
|
|
O[18O] 8.241e-17 8.254e-17 -16.084 -16.083 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.362 -125.361 0.001 (0)
|
|
[13C](4) 6.495e-05
|
|
H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.072 -136.071 0.001 (0)
|
|
[14C](4) 1.275e-15
|
|
H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0)
|
|
[14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0)
|
|
CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0)
|
|
H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0)
|
|
H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0)
|
|
H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0)
|
|
Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0)
|
|
[14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0)
|
|
[14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0)
|
|
H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0)
|
|
H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0)
|
|
[14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 8.257e-17
|
|
O[18O] 8.241e-17 8.254e-17 -16.084 -16.083 0.001 (0)
|
|
[18O]2 8.221e-20 8.235e-20 -19.085 -19.084 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.50 -125.36 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.21 -136.07 -2.86 [14C]H4
|
|
[14C]O2(g) -14.20 -15.67 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.79 -19.08 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.54 -123.40 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.20 -39.35 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.79 -13.68 -2.89 O2
|
|
O[18O](g) -13.49 -16.38 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.9838 permil
|
|
R(14C) 2.01194e-13 17.11 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) 1.10449e-02 -12.105 permil
|
|
R(14C) CO2(aq) 1.98323e-13 16.866 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 -3.5101 permil
|
|
R(14C) HCO3- 2.01788e-13 17.161 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.995 permil
|
|
R(13C) CO3-2 1.11250e-02 -4.9402 permil
|
|
R(14C) CO3-2 2.01210e-13 17.111 pmc
|
|
R(18O) Calcite 2.05263e-03 23.651 permil
|
|
R(13C) Calcite 1.11630e-02 -1.5364 permil
|
|
R(14C) Calcite 2.02589e-13 17.229 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 -2.2659e-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 -1.8372e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.497e-05 6.478e-05
|
|
[14C] 1.175e-15 1.172e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.165 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.672e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.829 -123.829 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.005e-40
|
|
H2 3.502e-40 3.508e-40 -39.456 -39.455 0.001 (0)
|
|
O(0) 6.763e-14
|
|
O2 3.368e-14 3.373e-14 -13.473 -13.472 0.001 (0)
|
|
O[18O] 1.344e-16 1.346e-16 -15.872 -15.871 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.786 -125.786 0.001 (0)
|
|
[13C](4) 6.497e-05
|
|
H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.532 -136.531 0.001 (0)
|
|
[14C](4) 1.175e-15
|
|
H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0)
|
|
[14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0)
|
|
CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0)
|
|
H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0)
|
|
H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0)
|
|
H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0)
|
|
Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0)
|
|
[14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0)
|
|
[14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0)
|
|
H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0)
|
|
H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0)
|
|
[14C]O2[18O]-2 3.374e-21 2.363e-21 -20.472 -20.626 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.347e-16
|
|
O[18O] 1.344e-16 1.346e-16 -15.872 -15.871 0.001 (0)
|
|
[18O]2 1.341e-19 1.343e-19 -18.873 -18.872 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.93 -125.79 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.67 -136.53 -2.86 [14C]H4
|
|
[14C]O2(g) -14.24 -15.70 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.58 -18.87 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.97 -123.83 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.30 -39.45 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.58 -13.47 -2.89 O2
|
|
O[18O](g) -13.28 -16.17 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.7014 permil
|
|
R(14C) 1.85346e-13 15.762 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) 1.10480e-02 -11.824 permil
|
|
R(14C) CO2(aq) 1.82701e-13 15.537 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 -3.2274 permil
|
|
R(14C) HCO3- 1.85894e-13 15.809 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9948 permil
|
|
R(13C) CO3-2 1.11281e-02 -4.6578 permil
|
|
R(14C) CO3-2 1.85360e-13 15.763 pmc
|
|
R(18O) Calcite 2.05263e-03 23.651 permil
|
|
R(13C) Calcite 1.11662e-02 -1.2531 permil
|
|
R(14C) Calcite 1.86631e-13 15.871 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 -2.2721e-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 -1.5411e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.499e-05 6.480e-05
|
|
[14C] 1.082e-15 1.079e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.133 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.679e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.574 -123.574 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.113e-40
|
|
H2 4.056e-40 4.063e-40 -39.392 -39.391 0.001 (0)
|
|
O(0) 5.042e-14
|
|
O2 2.511e-14 2.515e-14 -13.600 -13.599 0.001 (0)
|
|
O[18O] 1.002e-16 1.004e-16 -15.999 -15.998 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.531 -125.530 0.001 (0)
|
|
[13C](4) 6.499e-05
|
|
H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.313 -136.312 0.001 (0)
|
|
[14C](4) 1.082e-15
|
|
H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0)
|
|
[14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0)
|
|
CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0)
|
|
H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0)
|
|
H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0)
|
|
H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0)
|
|
Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0)
|
|
[14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0)
|
|
[14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0)
|
|
H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0)
|
|
H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0)
|
|
[14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.004e-16
|
|
O[18O] 1.002e-16 1.004e-16 -15.999 -15.998 0.001 (0)
|
|
[18O]2 9.995e-20 1.001e-19 -19.000 -18.999 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.67 -125.53 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.45 -136.31 -2.86 [14C]H4
|
|
[14C]O2(g) -14.27 -15.74 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.71 -19.00 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.71 -123.57 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.24 -39.39 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.71 -13.60 -2.89 O2
|
|
O[18O](g) -13.41 -16.30 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.4413 permil
|
|
R(14C) 1.70747e-13 14.521 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) 1.10509e-02 -11.566 permil
|
|
R(14C) CO2(aq) 1.68310e-13 14.313 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 -2.9668 permil
|
|
R(14C) HCO3- 1.71251e-13 14.564 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9947 permil
|
|
R(13C) CO3-2 1.11310e-02 -4.3976 permil
|
|
R(14C) CO3-2 1.70760e-13 14.522 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11691e-02 -0.99203 permil
|
|
R(14C) Calcite 1.71930e-13 14.621 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 -2.2403e-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 -1.6142e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.500e-05 6.481e-05
|
|
[14C] 9.972e-16 9.942e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.140 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.673e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.629 -123.628 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.861e-40
|
|
H2 3.930e-40 3.937e-40 -39.406 -39.405 0.001 (0)
|
|
O(0) 5.370e-14
|
|
O2 2.674e-14 2.679e-14 -13.573 -13.572 0.001 (0)
|
|
O[18O] 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.586 -125.585 0.001 (0)
|
|
[13C](4) 6.500e-05
|
|
H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.403 -136.402 0.001 (0)
|
|
[14C](4) 9.972e-16
|
|
H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0)
|
|
[14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0)
|
|
CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0)
|
|
H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0)
|
|
H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0)
|
|
H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0)
|
|
Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0)
|
|
[14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0)
|
|
[14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0)
|
|
H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0)
|
|
H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0)
|
|
[14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.069e-16
|
|
O[18O] 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0)
|
|
[18O]2 1.065e-19 1.066e-19 -18.973 -18.972 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.73 -125.59 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.54 -136.40 -2.86 [14C]H4
|
|
[14C]O2(g) -14.31 -15.77 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.68 -18.97 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.77 -123.63 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.25 -39.40 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.68 -13.57 -2.89 O2
|
|
O[18O](g) -13.38 -16.27 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.2015 permil
|
|
R(14C) 1.57297e-13 13.377 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) 1.10536e-02 -11.328 permil
|
|
R(14C) CO2(aq) 1.55052e-13 13.186 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 -2.7267 permil
|
|
R(14C) HCO3- 1.57761e-13 13.416 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9945 permil
|
|
R(13C) CO3-2 1.11337e-02 -4.1579 permil
|
|
R(14C) CO3-2 1.57309e-13 13.378 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11718e-02 -0.75146 permil
|
|
R(14C) Calcite 1.58387e-13 13.47 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 -2.2725e-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 -1.8254e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.502e-05 6.483e-05
|
|
[14C] 9.186e-16 9.159e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.057 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.672e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.970 -122.970 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.149e-39
|
|
H2 5.743e-40 5.752e-40 -39.241 -39.240 0.001 (0)
|
|
O(0) 2.515e-14
|
|
O2 1.253e-14 1.255e-14 -13.902 -13.901 0.001 (0)
|
|
O[18O] 4.999e-17 5.007e-17 -16.301 -16.300 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.927 -124.926 0.001 (0)
|
|
[13C](4) 6.502e-05
|
|
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.780 -135.779 0.001 (0)
|
|
[14C](4) 9.186e-16
|
|
H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0)
|
|
[14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0)
|
|
CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0)
|
|
H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0)
|
|
H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0)
|
|
H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0)
|
|
Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0)
|
|
[14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0)
|
|
[14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0)
|
|
H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0)
|
|
H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0)
|
|
[14C]O2[18O]-2 2.638e-21 1.848e-21 -20.579 -20.733 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.009e-17
|
|
O[18O] 4.999e-17 5.007e-17 -16.301 -16.300 0.001 (0)
|
|
[18O]2 4.987e-20 4.995e-20 -19.302 -19.301 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.07 -124.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.92 -135.78 -2.86 [14C]H4
|
|
[14C]O2(g) -14.34 -15.81 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.01 -19.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.11 -122.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.09 -39.24 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.01 -13.90 -2.89 O2
|
|
O[18O](g) -13.71 -16.60 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.9806 permil
|
|
R(14C) 1.44907e-13 12.323 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(18O) O2(aq) 1.99519e-03 -4.9944 permil
|
|
R(13C) CO2(aq) 1.10560e-02 -11.109 permil
|
|
R(14C) CO2(aq) 1.42838e-13 12.147 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 -2.5055 permil
|
|
R(14C) HCO3- 1.45335e-13 12.36 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9944 permil
|
|
R(13C) CO3-2 1.11362e-02 -3.937 permil
|
|
R(14C) CO3-2 1.44918e-13 12.324 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11743e-02 -0.52978 permil
|
|
R(14C) Calcite 1.45911e-13 12.409 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 -2.2702e-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 -1.5431e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.503e-05 6.484e-05
|
|
[14C] 8.462e-16 8.438e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.016 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.676e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.641 -122.640 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.389e-39
|
|
H2 6.943e-40 6.954e-40 -39.158 -39.158 0.001 (0)
|
|
O(0) 1.721e-14
|
|
O2 8.572e-15 8.586e-15 -14.067 -14.066 0.001 (0)
|
|
O[18O] 3.420e-17 3.426e-17 -16.466 -16.465 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.597 -124.597 0.001 (0)
|
|
[13C](4) 6.503e-05
|
|
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.486 -135.485 0.001 (0)
|
|
[14C](4) 8.462e-16
|
|
H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0)
|
|
[14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0)
|
|
CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0)
|
|
H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0)
|
|
H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0)
|
|
H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0)
|
|
Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0)
|
|
[14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0)
|
|
[14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0)
|
|
H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0)
|
|
H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0)
|
|
[14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.427e-17
|
|
O[18O] 3.420e-17 3.426e-17 -16.466 -16.465 0.001 (0)
|
|
[18O]2 3.412e-20 3.418e-20 -19.467 -19.466 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.74 -124.60 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.63 -135.49 -2.86 [14C]H4
|
|
[14C]O2(g) -14.38 -15.85 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.18 -19.47 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -119.78 -122.64 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.01 -39.16 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.17 -14.07 -2.89 O2
|
|
O[18O](g) -13.87 -16.77 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 8.14e-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 -3.777 permil
|
|
R(14C) 1.33492e-13 11.352 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 -10.907 permil
|
|
R(14C) CO2(aq) 1.31587e-13 11.19 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 -2.3016 permil
|
|
R(14C) HCO3- 1.33887e-13 11.386 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9943 permil
|
|
R(13C) CO3-2 1.11385e-02 -3.7334 permil
|
|
R(14C) CO3-2 1.33503e-13 11.353 pmc
|
|
R(13C) CH4(aq) 1.10583e-02 -10.907 permil
|
|
R(14C) CH4(aq) 1.31587e-13 11.19 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11766e-02 -0.3255 permil
|
|
R(14C) Calcite 1.34417e-13 11.431 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 -1.7446e-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 -1.2212e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -3.4417e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.796e-16 7.773e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.724 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.674e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 43
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.894e-21
|
|
CH4 1.894e-21 1.897e-21 -20.723 -20.722 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.189e-14
|
|
H2 2.095e-14 2.098e-14 -13.679 -13.678 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.026 -65.025 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -67.425 -67.424 0.001 (0)
|
|
[13C](-4) 2.095e-23
|
|
[13C]H4 2.095e-23 2.098e-23 -22.679 -22.678 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 2.493e-34
|
|
[14C]H4 2.493e-34 2.497e-34 -33.603 -33.603 0.001 (0)
|
|
[14C](4) 7.796e-16
|
|
H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0)
|
|
[14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0)
|
|
CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0)
|
|
H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0)
|
|
H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0)
|
|
H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0)
|
|
Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0)
|
|
[14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0)
|
|
[14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0)
|
|
H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0)
|
|
H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0)
|
|
[14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -67.425 -67.424 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -70.426 -70.425 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -19.82 -22.68 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2
|
|
[14C]H4(g) -30.74 -33.60 -2.86 [14C]H4
|
|
[14C]O2(g) -14.41 -15.88 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O]
|
|
[18O]2(g) -68.14 -70.43 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -17.86 -20.72 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.53 -13.68 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -62.13 -65.03 -2.89 O2
|
|
O[18O](g) -64.83 -67.73 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.09e-17 6.09e-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 -3.5895 permil
|
|
R(14C) 1.22977e-13 10.458 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) 1.21222e-13 10.309 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 -2.1137 permil
|
|
R(14C) HCO3- 1.23340e-13 10.489 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9941 permil
|
|
R(13C) CO3-2 1.11406e-02 -3.5458 permil
|
|
R(14C) CO3-2 1.22987e-13 10.459 pmc
|
|
R(13C) CH4(aq) 1.10603e-02 -10.72 permil
|
|
R(14C) CH4(aq) 1.21222e-13 10.309 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11787e-02 -0.13726 permil
|
|
R(14C) Calcite 1.23829e-13 10.531 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 -1.5963e-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 1.4433e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.506e-05 6.487e-05
|
|
[14C] 7.182e-16 7.161e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.720 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.675e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.787e-21
|
|
CH4 1.787e-21 1.790e-21 -20.748 -20.747 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.128e-14
|
|
H2 2.064e-14 2.068e-14 -13.685 -13.685 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.013 -65.013 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -67.412 -67.412 0.001 (0)
|
|
[13C](-4) 1.976e-23
|
|
[13C]H4 1.976e-23 1.979e-23 -22.704 -22.703 0.001 (0)
|
|
[13C](4) 6.506e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 2.166e-34
|
|
[14C]H4 2.166e-34 2.169e-34 -33.664 -33.664 0.001 (0)
|
|
[14C](4) 7.182e-16
|
|
H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0)
|
|
[14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0)
|
|
CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0)
|
|
H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0)
|
|
H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0)
|
|
H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0)
|
|
Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0)
|
|
[14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0)
|
|
[14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0)
|
|
H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0)
|
|
H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0)
|
|
[14C]O2[18O]-2 2.062e-21 1.445e-21 -20.686 -20.840 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -67.412 -67.412 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -70.413 -70.413 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -19.84 -22.70 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2
|
|
[14C]H4(g) -30.80 -33.66 -2.86 [14C]H4
|
|
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O]
|
|
[18O]2(g) -68.12 -70.41 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -17.89 -20.75 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.53 -13.68 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -62.12 -65.01 -2.89 O2
|
|
O[18O](g) -64.82 -67.71 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.4166 permil
|
|
R(14C) 1.13290e-13 9.6344 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 -10.549 permil
|
|
R(14C) CO2(aq) 1.11673e-13 9.4969 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 -1.9406 permil
|
|
R(14C) HCO3- 1.13625e-13 9.6629 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.994 permil
|
|
R(13C) CO3-2 1.11425e-02 -3.3729 permil
|
|
R(14C) CO3-2 1.13299e-13 9.6352 pmc
|
|
R(13C) CH4(aq) 1.10623e-02 -10.549 permil
|
|
R(14C) CH4(aq) 1.11673e-13 9.4969 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11806e-02 0.036198 permil
|
|
R(14C) Calcite 1.14075e-13 9.7012 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 -1.7181e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.616e-16 6.597e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.845 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.673e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.766e-20
|
|
CH4 1.766e-20 1.769e-20 -19.753 -19.752 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.320e-14
|
|
H2 3.660e-14 3.666e-14 -13.437 -13.436 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.511 -65.510 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -67.910 -67.909 0.001 (0)
|
|
[13C](-4) 1.954e-22
|
|
[13C]H4 1.954e-22 1.957e-22 -21.709 -21.708 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 1.972e-33
|
|
[14C]H4 1.972e-33 1.975e-33 -32.705 -32.704 0.001 (0)
|
|
[14C](4) 6.616e-16
|
|
H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0)
|
|
[14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0)
|
|
CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0)
|
|
H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0)
|
|
H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0)
|
|
H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0)
|
|
Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0)
|
|
[14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0)
|
|
[14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0)
|
|
H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
[14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -67.910 -67.909 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -70.911 -70.910 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -18.85 -21.71 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.84 -32.70 -2.86 [14C]H4
|
|
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O]
|
|
[18O]2(g) -68.62 -70.91 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -16.89 -19.75 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.29 -13.44 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -62.62 -65.51 -2.89 O2
|
|
O[18O](g) -65.32 -68.21 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.2573 permil
|
|
R(14C) 1.04366e-13 8.8755 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 -10.391 permil
|
|
R(14C) CO2(aq) 1.02877e-13 8.7488 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 -1.7811 permil
|
|
R(14C) HCO3- 1.04674e-13 8.9017 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9939 permil
|
|
R(13C) CO3-2 1.11443e-02 -3.2136 permil
|
|
R(14C) CO3-2 1.04374e-13 8.8762 pmc
|
|
R(13C) CH4(aq) 1.10640e-02 -10.391 permil
|
|
R(14C) CH4(aq) 1.02877e-13 8.7488 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11824e-02 0.19604 permil
|
|
R(14C) Calcite 1.05089e-13 8.937 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 -1.6634e-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 2.2427e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 6.095e-16 6.077e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.871 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.677e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.848e-20
|
|
CH4 2.848e-20 2.852e-20 -19.546 -19.545 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.249e-14
|
|
H2 4.124e-14 4.131e-14 -13.385 -13.384 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.615 -65.614 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.014 -68.013 0.001 (0)
|
|
[13C](-4) 3.151e-22
|
|
[13C]H4 3.151e-22 3.156e-22 -21.502 -21.501 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 2.930e-33
|
|
[14C]H4 2.930e-33 2.934e-33 -32.533 -32.532 0.001 (0)
|
|
[14C](4) 6.095e-16
|
|
H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0)
|
|
[14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0)
|
|
CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0)
|
|
H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0)
|
|
H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0)
|
|
H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0)
|
|
Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0)
|
|
[14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0)
|
|
[14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0)
|
|
H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0)
|
|
H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0)
|
|
[14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.014 -68.013 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.015 -71.014 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -18.64 -21.50 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.67 -32.53 -2.86 [14C]H4
|
|
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O]
|
|
[18O]2(g) -68.72 -71.01 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -16.68 -19.54 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.23 -13.38 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -62.72 -65.61 -2.89 O2
|
|
O[18O](g) -65.42 -68.31 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 9.52e-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 -3.1105 permil
|
|
R(14C) 9.61451e-14 8.1764 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) 9.47729e-14 8.0597 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 -1.6341 permil
|
|
R(14C) HCO3- 9.64291e-14 8.2005 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9937 permil
|
|
R(13C) CO3-2 1.11459e-02 -3.0668 permil
|
|
R(14C) CO3-2 9.61525e-14 8.177 pmc
|
|
R(13C) CH4(aq) 1.10657e-02 -10.245 permil
|
|
R(14C) CH4(aq) 9.47729e-14 8.0597 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11840e-02 0.34333 permil
|
|
R(14C) Calcite 9.68115e-14 8.2331 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 -1.7737e-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 6.4393e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.615e-16 5.598e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.955 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.683e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.356e-19
|
|
CH4 1.356e-19 1.358e-19 -18.868 -18.867 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.218e-13
|
|
H2 6.092e-14 6.102e-14 -13.215 -13.215 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.953 -65.953 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.352 -68.352 0.001 (0)
|
|
[13C](-4) 1.500e-21
|
|
[13C]H4 1.500e-21 1.503e-21 -20.824 -20.823 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 1.285e-32
|
|
[14C]H4 1.285e-32 1.287e-32 -31.891 -31.890 0.001 (0)
|
|
[14C](4) 5.615e-16
|
|
H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0)
|
|
[14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0)
|
|
CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0)
|
|
H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0)
|
|
H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0)
|
|
H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0)
|
|
Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0)
|
|
[14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0)
|
|
[14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0)
|
|
H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0)
|
|
H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0)
|
|
[14C]O2[18O]-2 1.612e-21 1.129e-21 -20.793 -20.947 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.352 -68.352 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.353 -71.353 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.96 -20.82 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.03 -31.89 -2.86 [14C]H4
|
|
[14C]O2(g) -14.56 -16.02 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.06 -71.35 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -16.01 -18.87 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.06 -13.21 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.06 -65.95 -2.89 O2
|
|
O[18O](g) -65.76 -68.65 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 4.38e-17 4.38e-17 8.77e-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 -2.9753 permil
|
|
R(14C) 8.85717e-14 7.5323 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 -10.111 permil
|
|
R(14C) CO2(aq) 8.73076e-14 7.4248 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 -1.4986 permil
|
|
R(14C) HCO3- 8.88333e-14 7.5546 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9936 permil
|
|
R(13C) CO3-2 1.11474e-02 -2.9316 permil
|
|
R(14C) CO3-2 8.85785e-14 7.5329 pmc
|
|
R(13C) CH4(aq) 1.10672e-02 -10.111 permil
|
|
R(14C) CH4(aq) 8.73076e-14 7.4248 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11856e-02 0.47905 permil
|
|
R(14C) Calcite 8.91856e-14 7.5845 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 -1.6098e-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 -1.0103e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.172e-16 5.157e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.036 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.693e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 6.013e-19
|
|
CH4 6.013e-19 6.023e-19 -18.221 -18.220 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.768e-13
|
|
H2 8.841e-14 8.856e-14 -13.053 -13.053 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.277 -66.276 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.676 -68.675 0.001 (0)
|
|
[13C](-4) 6.654e-21
|
|
[13C]H4 6.654e-21 6.665e-21 -20.177 -20.176 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 5.250e-32
|
|
[14C]H4 5.250e-32 5.258e-32 -31.280 -31.279 0.001 (0)
|
|
[14C](4) 5.172e-16
|
|
H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0)
|
|
[14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0)
|
|
CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0)
|
|
H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0)
|
|
H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0)
|
|
H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0)
|
|
Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0)
|
|
[14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0)
|
|
[14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0)
|
|
H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
[14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.676 -68.675 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.677 -71.676 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.32 -20.18 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.42 -31.28 -2.86 [14C]H4
|
|
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.39 -71.68 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.36 -18.22 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.90 -13.05 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.38 -66.28 -2.89 O2
|
|
O[18O](g) -66.08 -68.98 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 8.08e-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 -2.8506 permil
|
|
R(14C) 8.15948e-14 6.939 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 -9.9868 permil
|
|
R(14C) CO2(aq) 8.04303e-14 6.84 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 -1.3738 permil
|
|
R(14C) HCO3- 8.18358e-14 6.9595 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9934 permil
|
|
R(13C) CO3-2 1.11488e-02 -2.8069 permil
|
|
R(14C) CO3-2 8.16011e-14 6.9395 pmc
|
|
R(13C) CH4(aq) 1.10685e-02 -9.9868 permil
|
|
R(14C) CH4(aq) 8.04303e-14 6.84 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11870e-02 0.60412 permil
|
|
R(14C) Calcite 8.21603e-14 6.9871 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 -1.7178e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 4.765e-16 4.751e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.052 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.685e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.011e-19
|
|
CH4 8.011e-19 8.024e-19 -18.096 -18.096 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.900e-13
|
|
H2 9.499e-14 9.514e-14 -13.022 -13.022 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.339 -66.339 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0)
|
|
[13C](-4) 8.867e-21
|
|
[13C]H4 8.867e-21 8.882e-21 -20.052 -20.051 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 6.443e-32
|
|
[14C]H4 6.443e-32 6.454e-32 -31.191 -31.190 0.001 (0)
|
|
[14C](4) 4.765e-16
|
|
H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0)
|
|
[14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0)
|
|
CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0)
|
|
H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0)
|
|
H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0)
|
|
H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0)
|
|
Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0)
|
|
[14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0)
|
|
[14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0)
|
|
H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0)
|
|
H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0)
|
|
[14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.738 -68.737 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.739 -71.739 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.19 -20.05 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.33 -31.19 -2.86 [14C]H4
|
|
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.45 -71.74 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.24 -18.10 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.87 -13.02 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.45 -66.34 -2.89 O2
|
|
O[18O](g) -66.15 -69.04 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.7358 permil
|
|
R(14C) 7.51675e-14 6.3924 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 -9.8728 permil
|
|
R(14C) CO2(aq) 7.40947e-14 6.3012 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 -1.2588 permil
|
|
R(14C) HCO3- 7.53895e-14 6.4113 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9933 permil
|
|
R(13C) CO3-2 1.11501e-02 -2.6921 permil
|
|
R(14C) CO3-2 7.51733e-14 6.3929 pmc
|
|
R(13C) CH4(aq) 1.10698e-02 -9.8728 permil
|
|
R(14C) CH4(aq) 7.40947e-14 6.3012 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11882e-02 0.71937 permil
|
|
R(14C) Calcite 7.56885e-14 6.4367 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 -1.8021e-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 -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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.390e-16 4.377e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.012 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.705e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.853e-19
|
|
CH4 3.853e-19 3.860e-19 -18.414 -18.413 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.582e-13
|
|
H2 7.910e-14 7.923e-14 -13.102 -13.101 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.180 -66.180 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.579 -68.579 0.001 (0)
|
|
[13C](-4) 4.266e-21
|
|
[13C]H4 4.266e-21 4.273e-21 -20.370 -20.369 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 2.855e-32
|
|
[14C]H4 2.855e-32 2.860e-32 -31.544 -31.544 0.001 (0)
|
|
[14C](4) 4.390e-16
|
|
H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0)
|
|
[14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0)
|
|
CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0)
|
|
H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0)
|
|
H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0)
|
|
H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0)
|
|
Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0)
|
|
[14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0)
|
|
[14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0)
|
|
H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0)
|
|
H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0)
|
|
[14C]O2[18O]-2 1.260e-21 8.830e-22 -20.899 -21.054 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.579 -68.579 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.580 -71.580 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.51 -20.37 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.68 -31.54 -2.86 [14C]H4
|
|
[14C]O2(g) -14.66 -16.13 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.29 -71.58 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.55 -18.41 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.95 -13.10 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.29 -66.18 -2.89 O2
|
|
O[18O](g) -65.99 -68.88 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.6299 permil
|
|
R(14C) 6.92465e-14 5.8889 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 -9.7677 permil
|
|
R(14C) CO2(aq) 6.82582e-14 5.8048 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 -1.1528 permil
|
|
R(14C) HCO3- 6.94510e-14 5.9063 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9932 permil
|
|
R(13C) CO3-2 1.11513e-02 -2.5862 permil
|
|
R(14C) CO3-2 6.92518e-14 5.8893 pmc
|
|
R(13C) CH4(aq) 1.10710e-02 -9.7677 permil
|
|
R(14C) CH4(aq) 6.82582e-14 5.8048 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11894e-02 0.82557 permil
|
|
R(14C) Calcite 6.97264e-14 5.9297 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 -1.6634e-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 -1.0547e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.512e-05 6.493e-05
|
|
[14C] 4.044e-16 4.032e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.979 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.704e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.094e-19
|
|
CH4 2.094e-19 2.098e-19 -18.679 -18.678 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.358e-13
|
|
H2 6.792e-14 6.803e-14 -13.168 -13.167 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.048 -66.047 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.447 -68.446 0.001 (0)
|
|
[13C](-4) 2.319e-21
|
|
[13C]H4 2.319e-21 2.323e-21 -20.635 -20.634 0.001 (0)
|
|
[13C](4) 6.512e-05
|
|
H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 1.430e-32
|
|
[14C]H4 1.430e-32 1.432e-32 -31.845 -31.844 0.001 (0)
|
|
[14C](4) 4.044e-16
|
|
H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0)
|
|
[14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0)
|
|
CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0)
|
|
H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0)
|
|
H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0)
|
|
H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0)
|
|
Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0)
|
|
[14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0)
|
|
[14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0)
|
|
H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0)
|
|
H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0)
|
|
[14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.447 -68.446 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.448 -71.447 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.77 -20.63 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.98 -31.84 -2.86 [14C]H4
|
|
[14C]O2(g) -14.70 -16.17 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.16 -71.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.82 -18.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.02 -13.17 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.15 -66.05 -2.89 O2
|
|
O[18O](g) -65.85 -68.75 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.5324 permil
|
|
R(14C) 6.37918e-14 5.425 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 -9.6709 permil
|
|
R(14C) CO2(aq) 6.28814e-14 5.3476 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 -1.0551 permil
|
|
R(14C) HCO3- 6.39803e-14 5.441 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.993 permil
|
|
R(13C) CO3-2 1.11524e-02 -2.4887 permil
|
|
R(14C) CO3-2 6.37967e-14 5.4254 pmc
|
|
R(13C) CH4(aq) 1.10721e-02 -9.6709 permil
|
|
R(14C) CH4(aq) 6.28814e-14 5.3476 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11905e-02 0.92343 permil
|
|
R(14C) Calcite 6.42339e-14 5.4626 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 -1.6513e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.513e-05 6.494e-05
|
|
[14C] 3.725e-16 3.714e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.076 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.700e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.247e-18
|
|
CH4 1.247e-18 1.249e-18 -17.904 -17.903 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.122e-13
|
|
H2 1.061e-13 1.063e-13 -12.974 -12.974 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.435 -66.435 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.834 -68.834 0.001 (0)
|
|
[13C](-4) 1.381e-20
|
|
[13C]H4 1.381e-20 1.383e-20 -19.860 -19.859 0.001 (0)
|
|
[13C](4) 6.513e-05
|
|
H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 7.841e-32
|
|
[14C]H4 7.841e-32 7.854e-32 -31.106 -31.105 0.001 (0)
|
|
[14C](4) 3.725e-16
|
|
H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0)
|
|
[14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0)
|
|
CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0)
|
|
H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0)
|
|
H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0)
|
|
H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0)
|
|
Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0)
|
|
[14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0)
|
|
[14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0)
|
|
H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0)
|
|
H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0)
|
|
[14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.834 -68.834 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.835 -71.835 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.00 -19.86 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.24 -31.10 -2.86 [14C]H4
|
|
[14C]O2(g) -14.73 -16.20 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.54 -71.83 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.04 -17.90 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.82 -12.97 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.54 -66.43 -2.89 O2
|
|
O[18O](g) -66.24 -69.13 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.4426 permil
|
|
R(14C) 5.87669e-14 4.9977 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 -9.5817 permil
|
|
R(14C) CO2(aq) 5.79281e-14 4.9263 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 -0.96514 permil
|
|
R(14C) HCO3- 5.89404e-14 5.0124 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9929 permil
|
|
R(13C) CO3-2 1.11534e-02 -2.3988 permil
|
|
R(14C) CO3-2 5.87714e-14 4.998 pmc
|
|
R(13C) CH4(aq) 1.10731e-02 -9.5817 permil
|
|
R(14C) CH4(aq) 5.79281e-14 4.9263 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11915e-02 1.0136 permil
|
|
R(14C) Calcite 5.91742e-14 5.0323 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 -1.7485e-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 13C CH4(aq)/CO2(aq) 1 -1.0991e-11 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.513e-05 6.494e-05
|
|
[14C] 3.432e-16 3.422e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.097 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.697e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.821e-18
|
|
CH4 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.333e-13
|
|
H2 1.166e-13 1.168e-13 -12.933 -12.932 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.518 -66.517 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.916 -68.916 0.001 (0)
|
|
[13C](-4) 2.016e-20
|
|
[13C]H4 2.016e-20 2.020e-20 -19.695 -19.695 0.001 (0)
|
|
[13C](4) 6.513e-05
|
|
H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 1.055e-31
|
|
[14C]H4 1.055e-31 1.057e-31 -30.977 -30.976 0.001 (0)
|
|
[14C](4) 3.432e-16
|
|
H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0)
|
|
[14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0)
|
|
CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0)
|
|
H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0)
|
|
H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0)
|
|
H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0)
|
|
Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0)
|
|
[14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0)
|
|
[14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0)
|
|
H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0)
|
|
H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0)
|
|
[14C]O2[18O]-2 9.854e-22 6.903e-22 -21.006 -21.161 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.916 -68.916 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.918 -71.917 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.83 -19.69 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.12 -30.98 -2.86 [14C]H4
|
|
[14C]O2(g) -14.77 -16.24 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.63 -71.92 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.88 -17.74 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.78 -12.93 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.62 -66.52 -2.89 O2
|
|
O[18O](g) -66.32 -69.22 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.3597 permil
|
|
R(14C) 5.41377e-14 4.604 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 -9.4994 permil
|
|
R(14C) CO2(aq) 5.33650e-14 4.5383 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 -0.88221 permil
|
|
R(14C) HCO3- 5.42976e-14 4.6176 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9927 permil
|
|
R(13C) CO3-2 1.11543e-02 -2.316 permil
|
|
R(14C) CO3-2 5.41419e-14 4.6043 pmc
|
|
R(13C) CH4(aq) 1.10740e-02 -9.4994 permil
|
|
R(14C) CH4(aq) 5.33650e-14 4.5383 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11925e-02 1.0967 permil
|
|
R(14C) Calcite 5.45129e-14 4.6359 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 -1.7798e-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 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.514e-05 6.495e-05
|
|
[14C] 3.162e-16 3.152e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.122 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.686e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.895e-18
|
|
CH4 2.895e-18 2.900e-18 -17.538 -17.538 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.619e-13
|
|
H2 1.310e-13 1.312e-13 -12.883 -12.882 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.618 -66.617 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0)
|
|
[13C](-4) 3.206e-20
|
|
[13C]H4 3.206e-20 3.211e-20 -19.494 -19.493 0.001 (0)
|
|
[13C](4) 6.514e-05
|
|
H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 1.545e-31
|
|
[14C]H4 1.545e-31 1.547e-31 -30.811 -30.810 0.001 (0)
|
|
[14C](4) 3.162e-16
|
|
H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0)
|
|
[14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0)
|
|
CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0)
|
|
H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0)
|
|
H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0)
|
|
H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0)
|
|
Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0)
|
|
[14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0)
|
|
[14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0)
|
|
H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0)
|
|
H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0)
|
|
[14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.017 -69.016 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.018 -72.018 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.63 -19.49 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2
|
|
[14C]H4(g) -27.95 -30.81 -2.86 [14C]H4
|
|
[14C]O2(g) -14.81 -16.27 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.73 -72.02 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.68 -17.54 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.73 -12.88 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.73 -66.62 -2.89 O2
|
|
O[18O](g) -66.43 -69.32 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.2834 permil
|
|
R(14C) 4.98732e-14 4.2413 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 -9.4237 permil
|
|
R(14C) CO2(aq) 4.91614e-14 4.1808 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 -0.80579 permil
|
|
R(14C) HCO3- 5.00205e-14 4.2539 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9926 permil
|
|
R(13C) CO3-2 1.11552e-02 -2.2397 permil
|
|
R(14C) CO3-2 4.98770e-14 4.2417 pmc
|
|
R(13C) CH4(aq) 1.10748e-02 -9.4237 permil
|
|
R(14C) CH4(aq) 4.91614e-14 4.1808 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11933e-02 1.1733 permil
|
|
R(14C) Calcite 5.02189e-14 4.2707 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 -1.7419e-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 -9.6589e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.514e-05 6.495e-05
|
|
[14C] 2.913e-16 2.904e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.057 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.688e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.793e-19
|
|
CH4 8.793e-19 8.808e-19 -18.056 -18.055 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.944e-13
|
|
H2 9.722e-14 9.738e-14 -13.012 -13.012 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.359 -66.359 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.758 -68.758 0.001 (0)
|
|
[13C](-4) 9.739e-21
|
|
[13C]H4 9.739e-21 9.755e-21 -20.012 -20.011 0.001 (0)
|
|
[13C](4) 6.514e-05
|
|
H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 4.323e-32
|
|
[14C]H4 4.323e-32 4.330e-32 -31.364 -31.364 0.001 (0)
|
|
[14C](4) 2.913e-16
|
|
H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0)
|
|
[14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0)
|
|
CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0)
|
|
H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0)
|
|
H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0)
|
|
H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0)
|
|
Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0)
|
|
[14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0)
|
|
[14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0)
|
|
H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0)
|
|
H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0)
|
|
[14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.758 -68.758 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.759 -71.759 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.15 -20.01 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.50 -31.36 -2.86 [14C]H4
|
|
[14C]O2(g) -14.84 -16.31 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.47 -71.76 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.20 -18.06 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.86 -13.01 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.47 -66.36 -2.89 O2
|
|
O[18O](g) -66.17 -69.06 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.2131 permil
|
|
R(14C) 4.59446e-14 3.9072 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 -9.3539 permil
|
|
R(14C) CO2(aq) 4.52889e-14 3.8515 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 -0.73537 permil
|
|
R(14C) HCO3- 4.60803e-14 3.9188 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9925 permil
|
|
R(13C) CO3-2 1.11559e-02 -2.1694 permil
|
|
R(14C) CO3-2 4.59482e-14 3.9075 pmc
|
|
R(13C) CH4(aq) 1.10756e-02 -9.3539 permil
|
|
R(14C) CH4(aq) 4.52889e-14 3.8515 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11941e-02 1.2438 permil
|
|
R(14C) Calcite 4.62630e-14 3.9343 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 -1.6707e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.515e-05 6.496e-05
|
|
[14C] 2.683e-16 2.675e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.093 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.693e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.703e-18
|
|
CH4 1.703e-18 1.705e-18 -17.769 -17.768 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.294e-13
|
|
H2 1.147e-13 1.149e-13 -12.940 -12.940 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.503 -66.502 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.902 -68.901 0.001 (0)
|
|
[13C](-4) 1.886e-20
|
|
[13C]H4 1.886e-20 1.889e-20 -19.725 -19.724 0.001 (0)
|
|
[13C](4) 6.515e-05
|
|
H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 7.711e-32
|
|
[14C]H4 7.711e-32 7.724e-32 -31.113 -31.112 0.001 (0)
|
|
[14C](4) 2.683e-16
|
|
H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0)
|
|
[14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0)
|
|
CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0)
|
|
H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0)
|
|
H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0)
|
|
H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0)
|
|
Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0)
|
|
[14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0)
|
|
[14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0)
|
|
H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0)
|
|
H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0)
|
|
[14C]O2[18O]-2 7.704e-22 5.397e-22 -21.113 -21.268 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.902 -68.901 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.903 -71.902 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.86 -19.72 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.25 -31.11 -2.86 [14C]H4
|
|
[14C]O2(g) -14.88 -16.35 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.61 -71.90 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.91 -17.77 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.79 -12.94 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.61 -66.50 -2.89 O2
|
|
O[18O](g) -66.31 -69.20 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.1483 permil
|
|
R(14C) 4.23255e-14 3.5994 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 -9.2895 permil
|
|
R(14C) CO2(aq) 4.17214e-14 3.5481 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 -0.67047 permil
|
|
R(14C) HCO3- 4.24505e-14 3.6101 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9923 permil
|
|
R(13C) CO3-2 1.11567e-02 -2.1046 permil
|
|
R(14C) CO3-2 4.23287e-14 3.5997 pmc
|
|
R(13C) CH4(aq) 1.10763e-02 -9.2895 permil
|
|
R(14C) CH4(aq) 4.17214e-14 3.5481 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11948e-02 1.3089 permil
|
|
R(14C) Calcite 4.26188e-14 3.6244 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 -1.7117e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.515e-05 6.496e-05
|
|
[14C] 2.472e-16 2.465e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.119 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.696e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.752e-18
|
|
CH4 2.752e-18 2.757e-18 -17.560 -17.560 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.586e-13
|
|
H2 1.293e-13 1.295e-13 -12.888 -12.888 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.607 -66.607 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0)
|
|
[13C](-4) 3.049e-20
|
|
[13C]H4 3.049e-20 3.054e-20 -19.516 -19.515 0.001 (0)
|
|
[13C](4) 6.515e-05
|
|
H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 1.148e-31
|
|
[14C]H4 1.148e-31 1.150e-31 -30.940 -30.939 0.001 (0)
|
|
[14C](4) 2.472e-16
|
|
H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0)
|
|
[14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0)
|
|
CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0)
|
|
H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0)
|
|
H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0)
|
|
H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0)
|
|
Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0)
|
|
[14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0)
|
|
[14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0)
|
|
H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0)
|
|
H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0)
|
|
[14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.006 -69.005 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.007 -72.007 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.66 -19.52 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.08 -30.94 -2.86 [14C]H4
|
|
[14C]O2(g) -14.91 -16.38 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.72 -72.01 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.70 -17.56 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.74 -12.89 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.71 -66.61 -2.89 O2
|
|
O[18O](g) -66.41 -69.31 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.0886 permil
|
|
R(14C) 3.89914e-14 3.3159 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 -9.2303 permil
|
|
R(14C) CO2(aq) 3.84349e-14 3.2686 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 -0.61068 permil
|
|
R(14C) HCO3- 3.91066e-14 3.3257 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9922 permil
|
|
R(13C) CO3-2 1.11573e-02 -2.0449 permil
|
|
R(14C) CO3-2 3.89944e-14 3.3162 pmc
|
|
R(13C) CH4(aq) 1.10770e-02 -9.2303 permil
|
|
R(14C) CH4(aq) 3.84349e-14 3.2686 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11955e-02 1.3688 permil
|
|
R(14C) Calcite 3.92617e-14 3.3389 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 -1.7617e-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 1.0658e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.515e-05 6.496e-05
|
|
[14C] 2.277e-16 2.270e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.112 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.703e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.426e-18
|
|
CH4 2.426e-18 2.430e-18 -17.615 -17.614 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.506e-13
|
|
H2 1.253e-13 1.255e-13 -12.902 -12.901 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.580 -66.579 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.979 -68.978 0.001 (0)
|
|
[13C](-4) 2.687e-20
|
|
[13C]H4 2.687e-20 2.692e-20 -19.571 -19.570 0.001 (0)
|
|
[13C](4) 6.515e-05
|
|
H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 9.324e-32
|
|
[14C]H4 9.324e-32 9.339e-32 -31.030 -31.030 0.001 (0)
|
|
[14C](4) 2.277e-16
|
|
H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0)
|
|
[14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0)
|
|
CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0)
|
|
H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0)
|
|
H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0)
|
|
H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0)
|
|
Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0)
|
|
[14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0)
|
|
[14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0)
|
|
H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0)
|
|
H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0)
|
|
[14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.979 -68.978 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.980 -71.979 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.71 -19.57 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.17 -31.03 -2.86 [14C]H4
|
|
[14C]O2(g) -14.95 -16.42 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.69 -71.98 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.75 -17.61 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.75 -12.90 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.69 -66.58 -2.89 O2
|
|
O[18O](g) -66.39 -69.28 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.0336 permil
|
|
R(14C) 3.59200e-14 3.0547 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 -9.1756 permil
|
|
R(14C) CO2(aq) 3.54073e-14 3.0111 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 -0.55558 permil
|
|
R(14C) HCO3- 3.60261e-14 3.0637 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9921 permil
|
|
R(13C) CO3-2 1.11580e-02 -1.9899 permil
|
|
R(14C) CO3-2 3.59228e-14 3.0549 pmc
|
|
R(13C) CH4(aq) 1.10776e-02 -9.1756 permil
|
|
R(14C) CH4(aq) 3.54073e-14 3.0111 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11961e-02 1.424 permil
|
|
R(14C) Calcite 3.61690e-14 3.0759 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 -1.746e-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 7.1054e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.516e-05 6.497e-05
|
|
[14C] 2.098e-16 2.092e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.057 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.719e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.865e-19
|
|
CH4 8.865e-19 8.880e-19 -18.052 -18.052 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.948e-13
|
|
H2 9.742e-14 9.758e-14 -13.011 -13.011 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.361 -66.361 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.760 -68.759 0.001 (0)
|
|
[13C](-4) 9.821e-21
|
|
[13C]H4 9.821e-21 9.837e-21 -20.008 -20.007 0.001 (0)
|
|
[13C](4) 6.516e-05
|
|
H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 3.139e-32
|
|
[14C]H4 3.139e-32 3.144e-32 -31.503 -31.502 0.001 (0)
|
|
[14C](4) 2.098e-16
|
|
H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0)
|
|
[14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0)
|
|
CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0)
|
|
H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0)
|
|
H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0)
|
|
H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0)
|
|
Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0)
|
|
[14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0)
|
|
[14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0)
|
|
H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0)
|
|
H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0)
|
|
[14C]O2[18O]-2 6.023e-22 4.219e-22 -21.220 -21.375 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.760 -68.759 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.761 -71.761 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.15 -20.01 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.64 -31.50 -2.86 [14C]H4
|
|
[14C]O2(g) -14.98 -16.45 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.47 -71.76 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.19 -18.05 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.86 -13.01 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.47 -66.36 -2.89 O2
|
|
O[18O](g) -66.17 -69.06 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.9829 permil
|
|
R(14C) 3.30905e-14 2.8141 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 -9.1253 permil
|
|
R(14C) CO2(aq) 3.26182e-14 2.7739 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 -0.5048 permil
|
|
R(14C) HCO3- 3.31883e-14 2.8224 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9919 permil
|
|
R(13C) CO3-2 1.11585e-02 -1.9392 permil
|
|
R(14C) CO3-2 3.30931e-14 2.8143 pmc
|
|
R(13C) CH4(aq) 1.10782e-02 -9.1253 permil
|
|
R(14C) CH4(aq) 3.26182e-14 2.7739 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11967e-02 1.4749 permil
|
|
R(14C) Calcite 3.33199e-14 2.8336 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 -1.6943e-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 1.6431e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.516e-05 6.497e-05
|
|
[14C] 1.932e-16 1.927e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.049 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.717e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 46
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 7.652e-19
|
|
CH4 7.652e-19 7.665e-19 -18.116 -18.116 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.878e-13
|
|
H2 9.390e-14 9.406e-14 -13.027 -13.027 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.329 -66.329 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.728 -68.728 0.001 (0)
|
|
[13C](-4) 8.477e-21
|
|
[13C]H4 8.477e-21 8.491e-21 -20.072 -20.071 0.001 (0)
|
|
[13C](4) 6.516e-05
|
|
H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 2.496e-32
|
|
[14C]H4 2.496e-32 2.500e-32 -31.603 -31.602 0.001 (0)
|
|
[14C](4) 1.932e-16
|
|
H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0)
|
|
[14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0)
|
|
CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0)
|
|
H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0)
|
|
H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0)
|
|
H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0)
|
|
Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0)
|
|
[14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0)
|
|
[14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0)
|
|
H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0)
|
|
H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0)
|
|
[14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.728 -68.728 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.729 -71.729 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.21 -20.07 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.74 -31.60 -2.86 [14C]H4
|
|
[14C]O2(g) -15.02 -16.49 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.44 -71.73 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.26 -18.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.88 -13.03 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.44 -66.33 -2.89 O2
|
|
O[18O](g) -66.14 -69.03 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.11586e-02 -1.9362 permil
|
|
R(14C) 3.04839e-14 2.5924 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 -9.0789 permil
|
|
R(14C) CO2(aq) 3.00489e-14 2.5554 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 -0.45802 permil
|
|
R(14C) HCO3- 3.05740e-14 2.6001 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9918 permil
|
|
R(13C) CO3-2 1.11590e-02 -1.8924 permil
|
|
R(14C) CO3-2 3.04863e-14 2.5926 pmc
|
|
R(13C) CH4(aq) 1.10787e-02 -9.0789 permil
|
|
R(14C) CH4(aq) 3.00489e-14 2.5554 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11972e-02 1.5217 permil
|
|
R(14C) Calcite 3.06952e-14 2.6104 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 -1.7174e-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 -1.2434e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.516e-05 6.497e-05
|
|
[14C] 1.780e-16 1.775e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.018 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.721e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.302e-19
|
|
CH4 4.302e-19 4.309e-19 -18.366 -18.366 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.626e-13
|
|
H2 8.131e-14 8.144e-14 -13.090 -13.089 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.204 -66.203 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.603 -68.602 0.001 (0)
|
|
[13C](-4) 4.766e-21
|
|
[13C]H4 4.766e-21 4.773e-21 -20.322 -20.321 0.001 (0)
|
|
[13C](4) 6.516e-05
|
|
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.293e-32
|
|
[14C]H4 1.293e-32 1.295e-32 -31.889 -31.888 0.001 (0)
|
|
[14C](4) 1.780e-16
|
|
H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0)
|
|
[14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0)
|
|
CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0)
|
|
H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0)
|
|
H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0)
|
|
H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0)
|
|
Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0)
|
|
[14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0)
|
|
[14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0)
|
|
H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0)
|
|
H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0)
|
|
[14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.603 -68.602 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.604 -71.604 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.46 -20.32 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.03 -31.89 -2.86 [14C]H4
|
|
[14C]O2(g) -15.05 -16.52 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.31 -71.60 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.51 -18.37 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.94 -13.09 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.31 -66.20 -2.89 O2
|
|
O[18O](g) -66.01 -68.90 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.8931 permil
|
|
R(14C) 2.80827e-14 2.3882 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 -9.0362 permil
|
|
R(14C) CO2(aq) 2.76818e-14 2.3541 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 -0.4149 permil
|
|
R(14C) HCO3- 2.81656e-14 2.3953 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9916 permil
|
|
R(13C) CO3-2 1.11595e-02 -1.8494 permil
|
|
R(14C) CO3-2 2.80848e-14 2.3884 pmc
|
|
R(13C) CH4(aq) 1.10792e-02 -9.0362 permil
|
|
R(14C) CH4(aq) 2.76818e-14 2.3541 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11977e-02 1.5649 permil
|
|
R(14C) Calcite 2.82773e-14 2.4048 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 -1.687e-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 -9.2149e-12 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.517e-05 6.498e-05
|
|
[14C] 1.640e-16 1.635e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.015 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.719e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.086e-19
|
|
CH4 4.086e-19 4.093e-19 -18.389 -18.388 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.605e-13
|
|
H2 8.027e-14 8.040e-14 -13.095 -13.095 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.193 -66.192 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.592 -68.591 0.001 (0)
|
|
[13C](-4) 4.527e-21
|
|
[13C]H4 4.527e-21 4.535e-21 -20.344 -20.343 0.001 (0)
|
|
[13C](4) 6.517e-05
|
|
H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.131e-32
|
|
[14C]H4 1.131e-32 1.133e-32 -31.946 -31.946 0.001 (0)
|
|
[14C](4) 1.640e-16
|
|
H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0)
|
|
[14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0)
|
|
CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0)
|
|
H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0)
|
|
H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0)
|
|
H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0)
|
|
Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0)
|
|
[14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0)
|
|
[14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0)
|
|
H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0)
|
|
H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0)
|
|
[14C]O2[18O]-2 4.709e-22 3.299e-22 -21.327 -21.482 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.592 -68.591 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.593 -71.592 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.48 -20.34 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.09 -31.95 -2.86 [14C]H4
|
|
[14C]O2(g) -15.09 -16.56 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.30 -71.59 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.53 -18.39 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.94 -13.09 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.30 -66.19 -2.89 O2
|
|
O[18O](g) -66.00 -68.89 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.8535 permil
|
|
R(14C) 2.58705e-14 2.2001 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 -8.9968 permil
|
|
R(14C) CO2(aq) 2.55013e-14 2.1687 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 -0.37517 permil
|
|
R(14C) HCO3- 2.59469e-14 2.2066 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9915 permil
|
|
R(13C) CO3-2 1.11600e-02 -1.8097 permil
|
|
R(14C) CO3-2 2.58725e-14 2.2003 pmc
|
|
R(13C) CH4(aq) 1.10796e-02 -8.9968 permil
|
|
R(14C) CH4(aq) 2.55013e-14 2.1687 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11981e-02 1.6047 permil
|
|
R(14C) Calcite 2.60498e-14 2.2153 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 -1.6934e-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 -2.0206e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.517e-05 6.498e-05
|
|
[14C] 1.511e-16 1.506e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.015 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.716e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.050e-19
|
|
CH4 4.050e-19 4.057e-19 -18.393 -18.392 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.602e-13
|
|
H2 8.009e-14 8.023e-14 -13.096 -13.096 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.191 -66.190 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.590 -68.589 0.001 (0)
|
|
[13C](-4) 4.487e-21
|
|
[13C]H4 4.487e-21 4.495e-21 -20.348 -20.347 0.001 (0)
|
|
[13C](4) 6.517e-05
|
|
H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.033e-32
|
|
[14C]H4 1.033e-32 1.034e-32 -31.986 -31.985 0.001 (0)
|
|
[14C](4) 1.511e-16
|
|
H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0)
|
|
[14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0)
|
|
CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0)
|
|
H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0)
|
|
H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0)
|
|
H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0)
|
|
Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0)
|
|
[14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0)
|
|
[14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0)
|
|
H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0)
|
|
H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0)
|
|
[14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.590 -68.589 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.591 -71.590 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.49 -20.35 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.13 -31.99 -2.86 [14C]H4
|
|
[14C]O2(g) -15.13 -16.59 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.30 -71.59 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.53 -18.39 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.95 -13.10 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.30 -66.19 -2.89 O2
|
|
O[18O](g) -66.00 -68.89 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.8169 permil
|
|
R(14C) 2.38327e-14 2.0268 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 -8.9605 permil
|
|
R(14C) CO2(aq) 2.34925e-14 1.9979 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 -0.33856 permil
|
|
R(14C) HCO3- 2.39031e-14 2.0328 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9914 permil
|
|
R(13C) CO3-2 1.11604e-02 -1.7732 permil
|
|
R(14C) CO3-2 2.38345e-14 2.0269 pmc
|
|
R(13C) CH4(aq) 1.10800e-02 -8.9605 permil
|
|
R(14C) CH4(aq) 2.34925e-14 1.9979 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11986e-02 1.6414 permil
|
|
R(14C) Calcite 2.39978e-14 2.0408 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 -1.714e-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 -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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.517e-05 6.498e-05
|
|
[14C] 1.392e-16 1.388e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.979 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.726e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.088e-19
|
|
CH4 2.088e-19 2.092e-19 -18.680 -18.679 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.357e-13
|
|
H2 6.787e-14 6.798e-14 -13.168 -13.168 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.047 -66.047 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.446 -68.446 0.001 (0)
|
|
[13C](-4) 2.314e-21
|
|
[13C]H4 2.314e-21 2.318e-21 -20.636 -20.635 0.001 (0)
|
|
[13C](4) 6.517e-05
|
|
H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.906e-33
|
|
[14C]H4 4.906e-33 4.914e-33 -32.309 -32.309 0.001 (0)
|
|
[14C](4) 1.392e-16
|
|
H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0)
|
|
[14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0)
|
|
CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0)
|
|
H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0)
|
|
H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0)
|
|
H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0)
|
|
Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0)
|
|
[14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0)
|
|
[14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0)
|
|
H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0)
|
|
H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0)
|
|
[14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.446 -68.446 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.447 -71.447 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.77 -20.63 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.45 -32.31 -2.86 [14C]H4
|
|
[14C]O2(g) -15.16 -16.63 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.16 -71.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.82 -18.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.02 -13.17 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.15 -66.05 -2.89 O2
|
|
O[18O](g) -65.85 -68.75 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 9.40e-26 9.30e-26 1.88e-22
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99519e-03 -4.9897 permil
|
|
R(13C) 1.11603e-02 -1.7832 permil
|
|
R(14C) 2.19553e-14 1.8671 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) 2.16420e-14 1.8405 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 -0.30483 permil
|
|
R(14C) HCO3- 2.20202e-14 1.8726 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9912 permil
|
|
R(13C) CO3-2 1.11608e-02 -1.7395 permil
|
|
R(14C) CO3-2 2.19570e-14 1.8673 pmc
|
|
R(13C) CH4(aq) 1.10804e-02 -8.927 permil
|
|
R(14C) CH4(aq) 2.16420e-14 1.8405 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11989e-02 1.6752 permil
|
|
R(14C) Calcite 2.21075e-14 1.8801 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 -1.7383e-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 1.1546e-11 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.517e-05 6.498e-05
|
|
[14C] 1.282e-16 1.278e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.966 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.720e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.636e-19
|
|
CH4 1.636e-19 1.639e-19 -18.786 -18.785 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.277e-13
|
|
H2 6.386e-14 6.396e-14 -13.195 -13.194 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -65.994 -65.994 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.393 -68.393 0.001 (0)
|
|
[13C](-4) 1.813e-21
|
|
[13C]H4 1.813e-21 1.816e-21 -20.742 -20.741 0.001 (0)
|
|
[13C](4) 6.517e-05
|
|
H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.542e-33
|
|
[14C]H4 3.542e-33 3.547e-33 -32.451 -32.450 0.001 (0)
|
|
[14C](4) 1.282e-16
|
|
H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0)
|
|
[14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0)
|
|
CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0)
|
|
H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0)
|
|
H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0)
|
|
H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0)
|
|
Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0)
|
|
[14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0)
|
|
[14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0)
|
|
H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0)
|
|
H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0)
|
|
[14C]O2[18O]-2 3.681e-22 2.579e-22 -21.434 -21.589 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.393 -68.393 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.394 -71.394 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.88 -20.74 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.59 -32.45 -2.86 [14C]H4
|
|
[14C]O2(g) -15.20 -16.67 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.10 -71.39 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.93 -18.79 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.04 -13.19 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.10 -65.99 -2.89 O2
|
|
O[18O](g) -65.80 -68.69 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.27e-22 1.27e-22 2.53e-19
|
|
Ca[14C][18O]3(s) 8.66e-26 8.56e-26 1.73e-22
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99519e-03 -4.9896 permil
|
|
R(13C) 1.11606e-02 -1.7522 permil
|
|
R(14C) 2.02259e-14 1.72 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 -8.8962 permil
|
|
R(14C) CO2(aq) 1.99372e-14 1.6955 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 -0.27374 permil
|
|
R(14C) HCO3- 2.02856e-14 1.7251 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 2.02274e-14 1.7202 pmc
|
|
R(13C) CH4(aq) 1.10807e-02 -8.8962 permil
|
|
R(14C) CH4(aq) 1.99372e-14 1.6955 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11993e-02 1.7064 permil
|
|
R(14C) Calcite 2.03660e-14 1.732 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 -1.6463e-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 -1.41e-11 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -1.6098e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 1.181e-16 1.178e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.968 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.707e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.699e-19
|
|
CH4 1.699e-19 1.702e-19 -18.770 -18.769 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.289e-13
|
|
H2 6.446e-14 6.456e-14 -13.191 -13.190 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.002 -66.002 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.401 -68.401 0.001 (0)
|
|
[13C](-4) 1.883e-21
|
|
[13C]H4 1.883e-21 1.886e-21 -20.725 -20.725 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.387e-33
|
|
[14C]H4 3.387e-33 3.393e-33 -32.470 -32.469 0.001 (0)
|
|
[14C](4) 1.181e-16
|
|
H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0)
|
|
[14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0)
|
|
CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0)
|
|
H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0)
|
|
H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0)
|
|
H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0)
|
|
Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0)
|
|
[14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0)
|
|
[14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0)
|
|
H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0)
|
|
H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0)
|
|
[14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.401 -68.401 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.402 -71.402 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.86 -20.72 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.61 -32.47 -2.86 [14C]H4
|
|
[14C]O2(g) -15.23 -16.70 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.11 -71.40 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.91 -18.77 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.04 -13.19 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.11 -66.00 -2.89 O2
|
|
O[18O](g) -65.81 -68.70 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.7236 permil
|
|
R(14C) 1.86326e-14 1.5846 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 -8.8678 permil
|
|
R(14C) CO2(aq) 1.83667e-14 1.5619 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 -0.2451 permil
|
|
R(14C) HCO3- 1.86877e-14 1.5892 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 1.86341e-14 1.5847 pmc
|
|
R(13C) CH4(aq) 1.10811e-02 -8.8678 permil
|
|
R(14C) CH4(aq) 1.83667e-14 1.5619 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11996e-02 1.7351 permil
|
|
R(14C) Calcite 1.87618e-14 1.5955 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 -1.6648e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 1.088e-16 1.085e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.011 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.715e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.786e-19
|
|
CH4 3.786e-19 3.792e-19 -18.422 -18.421 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.575e-13
|
|
H2 7.876e-14 7.888e-14 -13.104 -13.103 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.176 -66.176 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.575 -68.575 0.001 (0)
|
|
[13C](-4) 4.195e-21
|
|
[13C]H4 4.195e-21 4.202e-21 -20.377 -20.377 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.954e-33
|
|
[14C]H4 6.954e-33 6.965e-33 -32.158 -32.157 0.001 (0)
|
|
[14C](4) 1.088e-16
|
|
H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0)
|
|
[14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0)
|
|
CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0)
|
|
H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0)
|
|
H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0)
|
|
H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0)
|
|
Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0)
|
|
[14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0)
|
|
[14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0)
|
|
H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0)
|
|
H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0)
|
|
[14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.575 -68.575 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.576 -71.576 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.52 -20.38 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.30 -32.16 -2.86 [14C]H4
|
|
[14C]O2(g) -15.27 -16.74 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.29 -71.58 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.56 -18.42 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.95 -13.10 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.28 -66.18 -2.89 O2
|
|
O[18O](g) -65.98 -68.88 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 7.35e-26 7.25e-26 1.47e-22
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9893 permil
|
|
R(13C) 1.11612e-02 -1.6972 permil
|
|
R(14C) 1.71649e-14 1.4597 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 -8.8417 permil
|
|
R(14C) CO2(aq) 1.69199e-14 1.4389 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 -0.2187 permil
|
|
R(14C) HCO3- 1.72156e-14 1.4641 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9908 permil
|
|
R(13C) CO3-2 1.11617e-02 -1.6535 permil
|
|
R(14C) CO3-2 1.71662e-14 1.4599 pmc
|
|
R(13C) CH4(aq) 1.10813e-02 -8.8417 permil
|
|
R(14C) CH4(aq) 1.69199e-14 1.4389 pmc
|
|
R(18O) Calcite 2.05263e-03 23.656 permil
|
|
R(13C) Calcite 1.11999e-02 1.7615 permil
|
|
R(14C) Calcite 1.72839e-14 1.4699 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 -1.6303e-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 -1.2323e-11 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -1.6431e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 1.002e-16 9.995e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.046 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.710e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 7.160e-19
|
|
CH4 7.160e-19 7.172e-19 -18.145 -18.144 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.847e-13
|
|
H2 9.236e-14 9.251e-14 -13.035 -13.034 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.315 -66.314 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.714 -68.713 0.001 (0)
|
|
[13C](-4) 7.935e-21
|
|
[13C]H4 7.935e-21 7.948e-21 -20.100 -20.100 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.212e-32
|
|
[14C]H4 1.212e-32 1.214e-32 -31.917 -31.916 0.001 (0)
|
|
[14C](4) 1.002e-16
|
|
H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0)
|
|
[14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0)
|
|
CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0)
|
|
H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0)
|
|
H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0)
|
|
H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0)
|
|
Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0)
|
|
[14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0)
|
|
[14C]O3-2 4.809e-20 3.369e-20 -19.318 -19.473 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0)
|
|
H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0)
|
|
H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0)
|
|
[14C]O2[18O]-2 2.878e-22 2.016e-22 -21.541 -21.695 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.714 -68.713 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.715 -71.714 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.24 -20.10 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.06 -31.92 -2.86 [14C]H4
|
|
[14C]O2(g) -15.30 -16.77 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.42 -71.71 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.28 -18.14 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.88 -13.03 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.42 -66.31 -2.89 O2
|
|
O[18O](g) -66.12 -69.01 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 9.64e-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 -1.6729 permil
|
|
R(14C) 1.58128e-14 1.3448 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) 1.55871e-14 1.3256 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 -0.19438 permil
|
|
R(14C) HCO3- 1.58595e-14 1.3487 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9907 permil
|
|
R(13C) CO3-2 1.11620e-02 -1.6292 permil
|
|
R(14C) CO3-2 1.58140e-14 1.3449 pmc
|
|
R(13C) CH4(aq) 1.10816e-02 -8.8175 permil
|
|
R(14C) CH4(aq) 1.55871e-14 1.3256 pmc
|
|
R(18O) Calcite 2.05263e-03 23.656 permil
|
|
R(13C) Calcite 1.12002e-02 1.7859 permil
|
|
R(14C) Calcite 1.59224e-14 1.3541 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 -1.7302e-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 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 9.234e-17 9.207e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.039 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.692e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 6.287e-19
|
|
CH4 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.788e-13
|
|
H2 8.940e-14 8.955e-14 -13.049 -13.048 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.287 -66.286 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.686 -68.685 0.001 (0)
|
|
[13C](-4) 6.967e-21
|
|
[13C]H4 6.967e-21 6.978e-21 -20.157 -20.156 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 9.799e-33
|
|
[14C]H4 9.799e-33 9.815e-33 -32.009 -32.008 0.001 (0)
|
|
[14C](4) 9.234e-17
|
|
H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0)
|
|
[14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0)
|
|
CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0)
|
|
H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0)
|
|
H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0)
|
|
H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0)
|
|
Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0)
|
|
[14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0)
|
|
[14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0)
|
|
H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0)
|
|
H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0)
|
|
[14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.686 -68.685 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.687 -71.686 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.30 -20.16 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.15 -32.01 -2.86 [14C]H4
|
|
[14C]O2(g) -15.34 -16.81 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.40 -71.69 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.34 -18.20 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.90 -13.05 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.39 -66.29 -2.89 O2
|
|
O[18O](g) -66.09 -68.99 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.6506 permil
|
|
R(14C) 1.45672e-14 1.2388 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(13C) CO2(aq) 1.10819e-02 -8.7953 permil
|
|
R(14C) CO2(aq) 1.43593e-14 1.2211 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 -0.17197 permil
|
|
R(14C) HCO3- 1.46102e-14 1.2425 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9905 permil
|
|
R(13C) CO3-2 1.11622e-02 -1.6068 permil
|
|
R(14C) CO3-2 1.45683e-14 1.2389 pmc
|
|
R(13C) CH4(aq) 1.10819e-02 -8.7953 permil
|
|
R(14C) CH4(aq) 1.43593e-14 1.2211 pmc
|
|
R(18O) Calcite 2.05263e-03 23.656 permil
|
|
R(13C) Calcite 1.12004e-02 1.8083 permil
|
|
R(14C) Calcite 1.46681e-14 1.2474 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 -1.8239e-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 -4.2188e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 8.507e-17 8.482e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.052 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.682e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.053e-19
|
|
CH4 8.053e-19 8.066e-19 -18.094 -18.093 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.902e-13
|
|
H2 9.511e-14 9.527e-14 -13.022 -13.021 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.340 -66.340 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.739 -68.739 0.001 (0)
|
|
[13C](-4) 8.924e-21
|
|
[13C]H4 8.924e-21 8.939e-21 -20.049 -20.049 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.156e-32
|
|
[14C]H4 1.156e-32 1.158e-32 -31.937 -31.936 0.001 (0)
|
|
[14C](4) 8.507e-17
|
|
H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0)
|
|
[14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0)
|
|
CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0)
|
|
H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0)
|
|
H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0)
|
|
H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0)
|
|
Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0)
|
|
[14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0)
|
|
[14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0)
|
|
H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0)
|
|
H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0)
|
|
[14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.739 -68.739 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.740 -71.740 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.19 -20.05 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.08 -31.94 -2.86 [14C]H4
|
|
[14C]O2(g) -15.38 -16.84 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.45 -71.74 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.23 -18.09 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.87 -13.02 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.45 -66.34 -2.89 O2
|
|
O[18O](g) -66.15 -69.04 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.6299 permil
|
|
R(14C) 1.34197e-14 1.1412 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) 1.32282e-14 1.125 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 -0.15131 permil
|
|
R(14C) HCO3- 1.34593e-14 1.1446 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9904 permil
|
|
R(13C) CO3-2 1.11625e-02 -1.5862 permil
|
|
R(14C) CO3-2 1.34207e-14 1.1413 pmc
|
|
R(13C) CH4(aq) 1.10821e-02 -8.7748 permil
|
|
R(14C) CH4(aq) 1.32282e-14 1.125 pmc
|
|
R(18O) Calcite 2.05263e-03 23.656 permil
|
|
R(13C) Calcite 1.12006e-02 1.829 permil
|
|
R(14C) Calcite 1.35127e-14 1.1491 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 -1.7197e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 7.837e-17 7.814e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.058 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.677e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.943e-19
|
|
CH4 8.943e-19 8.958e-19 -18.049 -18.048 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.953e-13
|
|
H2 9.764e-14 9.780e-14 -13.010 -13.010 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.363 -66.362 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.762 -68.761 0.001 (0)
|
|
[13C](-4) 9.911e-21
|
|
[13C]H4 9.911e-21 9.927e-21 -20.004 -20.003 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.183e-32
|
|
[14C]H4 1.183e-32 1.185e-32 -31.927 -31.926 0.001 (0)
|
|
[14C](4) 7.837e-17
|
|
H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0)
|
|
[14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0)
|
|
CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0)
|
|
H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0)
|
|
H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0)
|
|
H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0)
|
|
Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0)
|
|
[14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0)
|
|
[14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0)
|
|
H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0)
|
|
H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0)
|
|
[14C]O2[18O]-2 2.250e-22 1.576e-22 -21.648 -21.802 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.762 -68.761 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.763 -71.762 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.14 -20.00 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.07 -31.93 -2.86 [14C]H4
|
|
[14C]O2(g) -15.41 -16.88 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.47 -71.76 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.19 -18.05 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.86 -13.01 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.47 -66.36 -2.89 O2
|
|
O[18O](g) -66.17 -69.06 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.6109 permil
|
|
R(14C) 1.23626e-14 1.0513 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 -8.756 permil
|
|
R(14C) CO2(aq) 1.21861e-14 1.0363 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 -0.13228 permil
|
|
R(14C) HCO3- 1.23991e-14 1.0544 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9902 permil
|
|
R(13C) CO3-2 1.11627e-02 -1.5672 permil
|
|
R(14C) CO3-2 1.23635e-14 1.0514 pmc
|
|
R(13C) CH4(aq) 1.10823e-02 -8.756 permil
|
|
R(14C) CH4(aq) 1.21861e-14 1.0363 pmc
|
|
R(18O) Calcite 2.05264e-03 23.656 permil
|
|
R(13C) Calcite 1.12009e-02 1.8481 permil
|
|
R(14C) Calcite 1.24483e-14 1.0586 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 -1.7685e-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 6.6613e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.518e-05 6.499e-05
|
|
[14C] 7.219e-17 7.198e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.059 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.674e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 9.190e-19
|
|
CH4 9.190e-19 9.205e-19 -18.037 -18.036 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.966e-13
|
|
H2 9.830e-14 9.846e-14 -13.007 -13.007 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.369 -66.368 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0)
|
|
[13C](-4) 1.019e-20
|
|
[13C]H4 1.019e-20 1.020e-20 -19.992 -19.991 0.001 (0)
|
|
[13C](4) 6.518e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.120e-32
|
|
[14C]H4 1.120e-32 1.122e-32 -31.951 -31.950 0.001 (0)
|
|
[14C](4) 7.219e-17
|
|
H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0)
|
|
[14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0)
|
|
CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0)
|
|
H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0)
|
|
H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0)
|
|
H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0)
|
|
Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0)
|
|
[14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0)
|
|
[14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0)
|
|
H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0)
|
|
H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0)
|
|
[14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.769 -71.768 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.13 -19.99 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.09 -31.95 -2.86 [14C]H4
|
|
[14C]O2(g) -15.45 -16.92 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.48 -71.77 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.18 -18.04 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.86 -13.01 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.48 -66.37 -2.89 O2
|
|
O[18O](g) -66.18 -69.07 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 5.64e-18 5.64e-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 -1.5934 permil
|
|
R(14C) 1.13888e-14 0.96852 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(13C) CO2(aq) 1.10825e-02 -8.7386 permil
|
|
R(14C) CO2(aq) 1.12262e-14 0.9547 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 -0.11474 permil
|
|
R(14C) HCO3- 1.14224e-14 0.97139 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9901 permil
|
|
R(13C) CO3-2 1.11629e-02 -1.5497 permil
|
|
R(14C) CO3-2 1.13896e-14 0.9686 pmc
|
|
R(13C) CH4(aq) 1.10825e-02 -8.7386 permil
|
|
R(14C) CH4(aq) 1.12262e-14 0.9547 pmc
|
|
R(18O) Calcite 2.05264e-03 23.656 permil
|
|
R(13C) Calcite 1.12011e-02 1.8657 permil
|
|
R(14C) Calcite 1.14677e-14 0.97524 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 -1.6609e-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 -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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 6.651e-17 6.631e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.040 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.686e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 6.408e-19
|
|
CH4 6.408e-19 6.419e-19 -18.193 -18.193 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.797e-13
|
|
H2 8.983e-14 8.998e-14 -13.047 -13.046 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.291 -66.290 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.690 -68.689 0.001 (0)
|
|
[13C](-4) 7.102e-21
|
|
[13C]H4 7.102e-21 7.113e-21 -20.149 -20.148 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 7.194e-33
|
|
[14C]H4 7.194e-33 7.206e-33 -32.143 -32.142 0.001 (0)
|
|
[14C](4) 6.651e-17
|
|
H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0)
|
|
[14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0)
|
|
CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0)
|
|
H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0)
|
|
H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0)
|
|
H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0)
|
|
Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0)
|
|
[14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0)
|
|
[14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0)
|
|
H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0)
|
|
H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0)
|
|
[14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.690 -68.689 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.691 -71.690 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.29 -20.15 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.28 -32.14 -2.86 [14C]H4
|
|
[14C]O2(g) -15.48 -16.95 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.40 -71.69 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.33 -18.19 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.90 -13.05 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.40 -66.29 -2.89 O2
|
|
O[18O](g) -66.10 -68.99 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.5773 permil
|
|
R(14C) 1.04916e-14 0.89223 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(13C) CO2(aq) 1.10827e-02 -8.7226 permil
|
|
R(14C) CO2(aq) 1.03419e-14 0.8795 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 -0.098584 permil
|
|
R(14C) HCO3- 1.05226e-14 0.89487 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 1.04925e-14 0.8923 pmc
|
|
R(13C) CH4(aq) 1.10827e-02 -8.7226 permil
|
|
R(14C) CH4(aq) 1.03419e-14 0.8795 pmc
|
|
R(18O) Calcite 2.05264e-03 23.656 permil
|
|
R(13C) Calcite 1.12012e-02 1.8819 permil
|
|
R(14C) Calcite 1.05644e-14 0.89842 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 -1.6364e-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 -4.1078e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 6.127e-17 6.109e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.077 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.684e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.274e-18
|
|
CH4 1.274e-18 1.276e-18 -17.895 -17.894 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.133e-13
|
|
H2 1.067e-13 1.068e-13 -12.972 -12.971 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.440 -66.439 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.839 -68.838 0.001 (0)
|
|
[13C](-4) 1.412e-20
|
|
[13C]H4 1.412e-20 1.415e-20 -19.850 -19.849 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.318e-32
|
|
[14C]H4 1.318e-32 1.320e-32 -31.880 -31.879 0.001 (0)
|
|
[14C](4) 6.127e-17
|
|
H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0)
|
|
[14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0)
|
|
CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0)
|
|
H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0)
|
|
H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0)
|
|
H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0)
|
|
Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0)
|
|
[14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0)
|
|
[14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0)
|
|
H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0)
|
|
H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0)
|
|
[14C]O2[18O]-2 1.759e-22 1.232e-22 -21.755 -21.909 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.839 -68.838 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.840 -71.839 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.99 -19.85 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.02 -31.88 -2.86 [14C]H4
|
|
[14C]O2(g) -15.52 -16.99 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.55 -71.84 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.03 -17.89 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.82 -12.97 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.55 -66.44 -2.89 O2
|
|
O[18O](g) -66.25 -69.14 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 9.57e-15
|
|
Ca[14C]O2[18O](s) 2.95e-20 2.95e-20 5.89e-17
|
|
Ca[14C]O[18O]2(s) 6.05e-23 6.05e-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 -1.5624 permil
|
|
R(14C) 9.66520e-15 0.82195 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(13C) CO2(aq) 1.10828e-02 -8.7078 permil
|
|
R(14C) CO2(aq) 9.52725e-15 0.81022 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 -0.083693 permil
|
|
R(14C) HCO3- 9.69374e-15 0.82438 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9898 permil
|
|
R(13C) CO3-2 1.11632e-02 -1.5187 permil
|
|
R(14C) CO3-2 9.66594e-15 0.82201 pmc
|
|
R(13C) CH4(aq) 1.10828e-02 -8.7078 permil
|
|
R(14C) CH4(aq) 9.52725e-15 0.81022 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12014e-02 1.8968 permil
|
|
R(14C) Calcite 9.73218e-15 0.82765 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 -1.7372e-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 -1.299e-11 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 5.644e-17 5.628e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.099 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.688e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 35
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.908e-18
|
|
CH4 1.908e-18 1.911e-18 -17.719 -17.719 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.360e-13
|
|
H2 1.180e-13 1.182e-13 -12.928 -12.927 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.528 -66.527 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.927 -68.926 0.001 (0)
|
|
[13C](-4) 2.115e-20
|
|
[13C]H4 2.115e-20 2.118e-20 -19.675 -19.674 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.818e-32
|
|
[14C]H4 1.818e-32 1.821e-32 -31.740 -31.740 0.001 (0)
|
|
[14C](4) 5.644e-17
|
|
H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0)
|
|
[14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0)
|
|
CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0)
|
|
H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0)
|
|
H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0)
|
|
H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0)
|
|
Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0)
|
|
[14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0)
|
|
[14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0)
|
|
H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0)
|
|
H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0)
|
|
[14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.927 -68.926 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.928 -71.927 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.81 -19.67 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.88 -31.74 -2.86 [14C]H4
|
|
[14C]O2(g) -15.55 -17.02 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.64 -71.93 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.86 -17.72 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.78 -12.93 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.63 -66.53 -2.89 O2
|
|
O[18O](g) -66.33 -69.23 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 4.41e-18 4.41e-18 8.81e-15
|
|
Ca[14C]O2[18O](s) 2.71e-20 2.71e-20 5.43e-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 -1.5487 permil
|
|
R(14C) 8.90385e-15 0.7572 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) 8.77677e-15 0.7464 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 -0.06997 permil
|
|
R(14C) HCO3- 8.93015e-15 0.75944 pmc
|
|
R(18O) CO3-2 1.99519e-03 -4.9897 permil
|
|
R(13C) CO3-2 1.11634e-02 -1.505 permil
|
|
R(14C) CO3-2 8.90453e-15 0.75726 pmc
|
|
R(13C) CH4(aq) 1.10830e-02 -8.6942 permil
|
|
R(14C) CH4(aq) 8.77677e-15 0.7464 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12016e-02 1.9105 permil
|
|
R(14C) Calcite 8.96556e-15 0.76245 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 -1.7422e-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 1.7097e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 5.200e-17 5.184e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.091 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.670e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.648e-18
|
|
CH4 1.648e-18 1.651e-18 -17.783 -17.782 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.275e-13
|
|
H2 1.138e-13 1.139e-13 -12.944 -12.943 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.496 -66.495 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.895 -68.894 0.001 (0)
|
|
[13C](-4) 1.826e-20
|
|
[13C]H4 1.826e-20 1.829e-20 -19.738 -19.738 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.446e-32
|
|
[14C]H4 1.446e-32 1.449e-32 -31.840 -31.839 0.001 (0)
|
|
[14C](4) 5.200e-17
|
|
H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0)
|
|
[14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0)
|
|
CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0)
|
|
H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0)
|
|
H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0)
|
|
H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0)
|
|
Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0)
|
|
[14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0)
|
|
[14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0)
|
|
H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0)
|
|
H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0)
|
|
[14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.895 -68.894 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.896 -71.895 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.88 -19.74 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.98 -31.84 -2.86 [14C]H4
|
|
[14C]O2(g) -15.59 -17.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.60 -71.90 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.92 -17.78 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.79 -12.94 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.60 -66.50 -2.89 O2
|
|
O[18O](g) -66.30 -69.20 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.5361 permil
|
|
R(14C) 8.20247e-15 0.69756 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(13C) CO2(aq) 1.10831e-02 -8.6817 permil
|
|
R(14C) CO2(aq) 8.08540e-15 0.6876 pmc
|
|
R(18O) CO2(aq) 2.07916e-03 36.885 permil
|
|
R(18O) HCO3- 1.99519e-03 -4.9896 permil
|
|
R(13C) HCO3- 1.11796e-02 -0.057326 permil
|
|
R(14C) HCO3- 8.22670e-15 0.69962 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 8.20311e-15 0.69761 pmc
|
|
R(13C) CH4(aq) 1.10831e-02 -8.6817 permil
|
|
R(14C) CH4(aq) 8.08540e-15 0.6876 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12017e-02 1.9232 permil
|
|
R(14C) Calcite 8.25932e-15 0.70239 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 -1.6419e-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 1.1102e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 4.790e-17 4.776e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.072 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.672e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.155e-18
|
|
CH4 1.155e-18 1.157e-18 -17.937 -17.937 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.082e-13
|
|
H2 1.041e-13 1.043e-13 -12.983 -12.982 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.419 -66.418 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.818 -68.817 0.001 (0)
|
|
[13C](-4) 1.280e-20
|
|
[13C]H4 1.280e-20 1.282e-20 -19.893 -19.892 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 9.338e-33
|
|
[14C]H4 9.338e-33 9.353e-33 -32.030 -32.029 0.001 (0)
|
|
[14C](4) 4.790e-17
|
|
H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0)
|
|
[14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0)
|
|
CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0)
|
|
H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0)
|
|
H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0)
|
|
H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0)
|
|
Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0)
|
|
[14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0)
|
|
[14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0)
|
|
H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0)
|
|
H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0)
|
|
[14C]O2[18O]-2 1.375e-22 9.635e-23 -21.862 -22.016 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.818 -68.817 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.819 -71.818 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.03 -19.89 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.17 -32.03 -2.86 [14C]H4
|
|
[14C]O2(g) -15.62 -17.09 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.53 -71.82 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.08 -17.94 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.83 -12.98 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.53 -66.42 -2.89 O2
|
|
O[18O](g) -66.23 -69.12 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 4.61e-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 -1.5245 permil
|
|
R(14C) 7.55635e-15 0.64261 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(13C) CO2(aq) 1.10833e-02 -8.6701 permil
|
|
R(14C) CO2(aq) 7.44850e-15 0.63344 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 -0.045674 permil
|
|
R(14C) HCO3- 7.57867e-15 0.64451 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 7.55693e-15 0.64266 pmc
|
|
R(13C) CH4(aq) 1.10833e-02 -8.6701 permil
|
|
R(14C) CH4(aq) 7.44850e-15 0.63344 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12018e-02 1.9349 permil
|
|
R(14C) Calcite 7.60872e-15 0.64706 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 -1.6961e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 4.413e-17 4.400e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.075 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.673e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.215e-18
|
|
CH4 1.215e-18 1.217e-18 -17.915 -17.915 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.108e-13
|
|
H2 1.054e-13 1.056e-13 -12.977 -12.976 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.430 -66.429 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0)
|
|
[13C](-4) 1.347e-20
|
|
[13C]H4 1.347e-20 1.349e-20 -19.871 -19.870 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 9.052e-33
|
|
[14C]H4 9.052e-33 9.066e-33 -32.043 -32.043 0.001 (0)
|
|
[14C](4) 4.413e-17
|
|
H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0)
|
|
[14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0)
|
|
CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0)
|
|
H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0)
|
|
H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0)
|
|
H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0)
|
|
Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0)
|
|
[14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0)
|
|
[14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0)
|
|
H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0)
|
|
H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0)
|
|
[14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.830 -71.829 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.01 -19.87 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.18 -32.04 -2.86 [14C]H4
|
|
[14C]O2(g) -15.66 -17.13 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.54 -71.83 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.05 -17.91 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.83 -12.98 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.54 -66.43 -2.89 O2
|
|
O[18O](g) -66.24 -69.13 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.5137 permil
|
|
R(14C) 6.96112e-15 0.59199 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(13C) CO2(aq) 1.10834e-02 -8.6595 permil
|
|
R(14C) CO2(aq) 6.86177e-15 0.58354 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 -0.034937 permil
|
|
R(14C) HCO3- 6.98168e-15 0.59374 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9893 permil
|
|
R(13C) CO3-2 1.11638e-02 -1.47 permil
|
|
R(14C) CO3-2 6.96165e-15 0.59203 pmc
|
|
R(13C) CH4(aq) 1.10834e-02 -8.6595 permil
|
|
R(14C) CH4(aq) 6.86177e-15 0.58354 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12020e-02 1.9456 permil
|
|
R(14C) Calcite 7.00936e-15 0.59609 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 -1.5772e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 4.065e-17 4.053e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.127 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.684e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 40
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.206e-18
|
|
CH4 3.206e-18 3.212e-18 -17.494 -17.493 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.687e-13
|
|
H2 1.344e-13 1.346e-13 -12.872 -12.871 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.640 -66.640 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.039 -69.039 0.001 (0)
|
|
[13C](-4) 3.554e-20
|
|
[13C]H4 3.554e-20 3.560e-20 -19.449 -19.449 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.200e-32
|
|
[14C]H4 2.200e-32 2.204e-32 -31.658 -31.657 0.001 (0)
|
|
[14C](4) 4.065e-17
|
|
H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0)
|
|
[14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0)
|
|
CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0)
|
|
H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0)
|
|
H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0)
|
|
H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0)
|
|
Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0)
|
|
[14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0)
|
|
[14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0)
|
|
H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0)
|
|
H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0)
|
|
[14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.039 -69.039 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.040 -72.040 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.59 -19.45 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.80 -31.66 -2.86 [14C]H4
|
|
[14C]O2(g) -15.70 -17.16 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.75 -72.04 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3
|
|
Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O]
|
|
Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.63 -17.49 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.72 -12.87 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.75 -66.64 -2.89 O2
|
|
O[18O](g) -66.45 -69.34 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 6.35e-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 -1.5039 permil
|
|
R(14C) 6.41277e-15 0.54536 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(13C) CO2(aq) 1.10835e-02 -8.6497 permil
|
|
R(14C) CO2(aq) 6.32125e-15 0.53757 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 -0.025043 permil
|
|
R(14C) HCO3- 6.43172e-15 0.54697 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 6.41327e-15 0.5454 pmc
|
|
R(13C) CH4(aq) 1.10835e-02 -8.6497 permil
|
|
R(14C) CH4(aq) 6.32125e-15 0.53757 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12021e-02 1.9556 permil
|
|
R(14C) Calcite 6.45722e-15 0.54914 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 -1.6283e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 3.745e-17 3.734e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.148 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.680e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.664e-18
|
|
CH4 4.664e-18 4.672e-18 -17.331 -17.331 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.951e-13
|
|
H2 1.475e-13 1.478e-13 -12.831 -12.830 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.722 -66.721 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.121 -69.120 0.001 (0)
|
|
[13C](-4) 5.169e-20
|
|
[13C]H4 5.169e-20 5.178e-20 -19.287 -19.286 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.948e-32
|
|
[14C]H4 2.948e-32 2.953e-32 -31.530 -31.530 0.001 (0)
|
|
[14C](4) 3.745e-17
|
|
H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0)
|
|
[14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0)
|
|
CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0)
|
|
H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0)
|
|
H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0)
|
|
H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0)
|
|
Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0)
|
|
[14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0)
|
|
[14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0)
|
|
H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0)
|
|
H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0)
|
|
[14C]O2[18O]-2 1.075e-22 7.533e-23 -21.968 -22.123 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.121 -69.120 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.122 -72.121 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.43 -19.29 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.67 -31.53 -2.86 [14C]H4
|
|
[14C]O2(g) -15.73 -17.20 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.83 -72.12 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.47 -17.33 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.68 -12.83 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.83 -66.72 -2.89 O2
|
|
O[18O](g) -66.53 -69.42 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 3.70e-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 -1.4948 permil
|
|
R(14C) 5.90763e-15 0.5024 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) 5.82331e-15 0.49523 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 -0.015926 permil
|
|
R(14C) HCO3- 5.92508e-15 0.50388 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 5.90808e-15 0.50244 pmc
|
|
R(13C) CH4(aq) 1.10836e-02 -8.6406 permil
|
|
R(14C) CH4(aq) 5.82331e-15 0.49523 pmc
|
|
R(18O) Calcite 2.05264e-03 23.657 permil
|
|
R(13C) Calcite 1.12022e-02 1.9647 permil
|
|
R(14C) Calcite 5.94857e-15 0.50588 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 -1.7056e-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 5.3291e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 3.450e-17 3.440e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.145 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.683e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.489e-18
|
|
CH4 4.489e-18 4.496e-18 -17.348 -17.347 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.923e-13
|
|
H2 1.461e-13 1.464e-13 -12.835 -12.835 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.713 -66.713 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.112 -69.112 0.001 (0)
|
|
[13C](-4) 4.975e-20
|
|
[13C]H4 4.975e-20 4.983e-20 -19.303 -19.302 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.614e-32
|
|
[14C]H4 2.614e-32 2.618e-32 -31.583 -31.582 0.001 (0)
|
|
[14C](4) 3.450e-17
|
|
H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0)
|
|
[14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0)
|
|
CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0)
|
|
H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0)
|
|
H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0)
|
|
H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0)
|
|
Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0)
|
|
[14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0)
|
|
[14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0)
|
|
H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0)
|
|
H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0)
|
|
[14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.112 -69.112 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.113 -72.113 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.44 -19.30 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.72 -31.58 -2.86 [14C]H4
|
|
[14C]O2(g) -15.77 -17.24 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.82 -72.11 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.49 -17.35 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.68 -12.83 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.82 -66.71 -2.89 O2
|
|
O[18O](g) -66.52 -69.41 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 5.39e-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 -1.4864 permil
|
|
R(14C) 5.44227e-15 0.46282 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) 5.36460e-15 0.45622 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 -0.0075245 permil
|
|
R(14C) HCO3- 5.45834e-15 0.46419 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 5.44269e-15 0.46286 pmc
|
|
R(13C) CH4(aq) 1.10837e-02 -8.6323 permil
|
|
R(14C) CH4(aq) 5.36460e-15 0.45622 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12023e-02 1.9731 permil
|
|
R(14C) Calcite 5.47999e-15 0.46603 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 -1.793e-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-11 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 3.178e-17 3.169e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.145 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.669e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.458e-18
|
|
CH4 4.458e-18 4.465e-18 -17.351 -17.350 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.918e-13
|
|
H2 1.459e-13 1.461e-13 -12.836 -12.835 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.712 -66.711 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.111 -69.110 0.001 (0)
|
|
[13C](-4) 4.941e-20
|
|
[13C]H4 4.941e-20 4.949e-20 -19.306 -19.305 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.392e-32
|
|
[14C]H4 2.392e-32 2.396e-32 -31.621 -31.621 0.001 (0)
|
|
[14C](4) 3.178e-17
|
|
H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0)
|
|
[14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0)
|
|
CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0)
|
|
H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0)
|
|
H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0)
|
|
H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0)
|
|
Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0)
|
|
[14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0)
|
|
[14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0)
|
|
H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0)
|
|
H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0)
|
|
[14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.111 -69.110 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.112 -72.111 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.45 -19.31 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.76 -31.62 -2.86 [14C]H4
|
|
[14C]O2(g) -15.80 -17.27 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.82 -72.11 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.49 -17.35 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.69 -12.84 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.82 -66.71 -2.89 O2
|
|
O[18O](g) -66.52 -69.41 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 3.06e-17
|
|
Ca[14C]O[18O]2(s) 3.14e-23 3.14e-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 -1.4786 permil
|
|
R(14C) 5.01357e-15 0.42636 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) 4.94201e-15 0.42028 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 0.00021701 permil
|
|
R(14C) HCO3- 5.02838e-15 0.42762 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9887 permil
|
|
R(13C) CO3-2 1.11642e-02 -1.4349 permil
|
|
R(14C) CO3-2 5.01396e-15 0.4264 pmc
|
|
R(13C) CH4(aq) 1.10838e-02 -8.6246 permil
|
|
R(14C) CH4(aq) 4.94201e-15 0.42028 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12023e-02 1.9809 permil
|
|
R(14C) Calcite 5.04832e-15 0.42932 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 -1.6872e-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 1.954e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 2.928e-17 2.919e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.104 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.669e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.082e-18
|
|
CH4 2.082e-18 2.086e-18 -17.681 -17.681 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.412e-13
|
|
H2 1.206e-13 1.208e-13 -12.919 -12.918 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.547 -66.546 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.946 -68.945 0.001 (0)
|
|
[13C](-4) 2.308e-20
|
|
[13C]H4 2.308e-20 2.312e-20 -19.637 -19.636 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.029e-32
|
|
[14C]H4 1.029e-32 1.031e-32 -31.988 -31.987 0.001 (0)
|
|
[14C](4) 2.928e-17
|
|
H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0)
|
|
[14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0)
|
|
CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0)
|
|
H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0)
|
|
H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0)
|
|
H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0)
|
|
Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0)
|
|
[14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0)
|
|
[14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0)
|
|
H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0)
|
|
H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0)
|
|
[14C]O2[18O]-2 8.407e-23 5.889e-23 -22.075 -22.230 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.946 -68.945 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.947 -71.946 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.78 -19.64 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.13 -31.99 -2.86 [14C]H4
|
|
[14C]O2(g) -15.84 -17.31 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.66 -71.95 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3
|
|
Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O]
|
|
Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.82 -17.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.77 -12.92 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.65 -66.55 -2.89 O2
|
|
O[18O](g) -66.35 -69.25 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.29e-18 2.29e-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 -1.4715 permil
|
|
R(14C) 4.61864e-15 0.39278 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 -8.6176 permil
|
|
R(14C) CO2(aq) 4.55272e-15 0.38717 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 0.0073507 permil
|
|
R(14C) HCO3- 4.63228e-15 0.39394 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 4.61900e-15 0.39281 pmc
|
|
R(13C) CH4(aq) 1.10839e-02 -8.6176 permil
|
|
R(14C) CH4(aq) 4.55272e-15 0.38717 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12024e-02 1.988 permil
|
|
R(14C) Calcite 4.65065e-15 0.3955 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 -1.8178e-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 -8.1046e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 2.697e-17 2.689e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.045 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.673e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 7.115e-19
|
|
CH4 7.115e-19 7.126e-19 -18.148 -18.147 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.844e-13
|
|
H2 9.221e-14 9.236e-14 -13.035 -13.035 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.313 -66.313 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0)
|
|
[13C](-4) 7.886e-21
|
|
[13C]H4 7.886e-21 7.899e-21 -20.103 -20.102 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.239e-33
|
|
[14C]H4 3.239e-33 3.244e-33 -32.490 -32.489 0.001 (0)
|
|
[14C](4) 2.697e-17
|
|
H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0)
|
|
[14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0)
|
|
CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0)
|
|
H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0)
|
|
H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0)
|
|
H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0)
|
|
Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0)
|
|
[14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0)
|
|
[14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0)
|
|
H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0)
|
|
H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0)
|
|
[14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.712 -68.712 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.713 -71.713 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.24 -20.10 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.63 -32.49 -2.86 [14C]H4
|
|
[14C]O2(g) -15.87 -17.34 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.42 -71.71 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.29 -18.15 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.88 -13.03 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.42 -66.31 -2.89 O2
|
|
O[18O](g) -66.12 -69.01 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.11e-18 2.11e-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 -1.4649 permil
|
|
R(14C) 4.25482e-15 0.36184 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) 4.19409e-15 0.35667 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 0.013924 permil
|
|
R(14C) HCO3- 4.26739e-15 0.36291 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 4.25515e-15 0.36187 pmc
|
|
R(13C) CH4(aq) 1.10839e-02 -8.611 permil
|
|
R(14C) CH4(aq) 4.19409e-15 0.35667 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12025e-02 1.9946 permil
|
|
R(14C) Calcite 4.28431e-15 0.36435 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 -1.8093e-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 -9.4369e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -2.1205e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 2.485e-17 2.477e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -1.973 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.688e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.888e-19
|
|
CH4 1.888e-19 1.892e-19 -18.724 -18.723 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 1.324e-13
|
|
H2 6.619e-14 6.629e-14 -13.179 -13.179 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.025 -66.025 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.424 -68.424 0.001 (0)
|
|
[13C](-4) 2.093e-21
|
|
[13C]H4 2.093e-21 2.097e-21 -20.679 -20.678 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 7.920e-34
|
|
[14C]H4 7.920e-34 7.933e-34 -33.101 -33.101 0.001 (0)
|
|
[14C](4) 2.485e-17
|
|
H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0)
|
|
[14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0)
|
|
CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0)
|
|
H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0)
|
|
H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0)
|
|
H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0)
|
|
Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0)
|
|
[14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0)
|
|
[14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0)
|
|
H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0)
|
|
H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0)
|
|
[14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.424 -68.424 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.425 -71.425 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -17.82 -20.68 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2
|
|
[14C]H4(g) -30.24 -33.10 -2.86 [14C]H4
|
|
[14C]O2(g) -15.91 -17.38 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.13 -71.42 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -15.86 -18.72 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -10.03 -13.18 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.13 -66.02 -2.89 O2
|
|
O[18O](g) -65.83 -68.72 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.4589 permil
|
|
R(14C) 3.91966e-15 0.33334 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) 3.86372e-15 0.32858 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 0.019982 permil
|
|
R(14C) HCO3- 3.93124e-15 0.33432 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 3.91996e-15 0.33336 pmc
|
|
R(13C) CH4(aq) 1.10840e-02 -8.605 permil
|
|
R(14C) CH4(aq) 3.86372e-15 0.32858 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12026e-02 2.0007 permil
|
|
R(14C) Calcite 3.94682e-15 0.33565 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 -1.6183e-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 -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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.519e-05 6.500e-05
|
|
[14C] 2.289e-17 2.282e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.087 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.683e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.518e-18
|
|
CH4 1.518e-18 1.521e-18 -17.819 -17.818 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.229e-13
|
|
H2 1.114e-13 1.116e-13 -12.953 -12.952 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.478 -66.477 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -68.877 -68.876 0.001 (0)
|
|
[13C](-4) 1.683e-20
|
|
[13C]H4 1.683e-20 1.686e-20 -19.774 -19.773 0.001 (0)
|
|
[13C](4) 6.519e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 5.866e-33
|
|
[14C]H4 5.866e-33 5.875e-33 -32.232 -32.231 0.001 (0)
|
|
[14C](4) 2.289e-17
|
|
H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0)
|
|
[14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0)
|
|
CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0)
|
|
H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0)
|
|
H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0)
|
|
H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0)
|
|
Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0)
|
|
[14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0)
|
|
[14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0)
|
|
H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0)
|
|
H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0)
|
|
[14C]O2[18O]-2 6.572e-23 4.604e-23 -22.182 -22.337 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -68.877 -68.876 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -71.878 -71.877 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.91 -19.77 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.37 -32.23 -2.86 [14C]H4
|
|
[14C]O2(g) -15.95 -17.41 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.59 -71.88 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.96 -17.82 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.80 -12.95 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.58 -66.48 -2.89 O2
|
|
O[18O](g) -66.28 -69.18 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.55e-26 1.45e-26 3.09e-23
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9867 permil
|
|
R(13C) 1.11640e-02 -1.4533 permil
|
|
R(14C) 3.61090e-15 0.30708 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) 3.55936e-15 0.3027 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 0.025563 permil
|
|
R(14C) HCO3- 3.62156e-15 0.30799 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9882 permil
|
|
R(13C) CO3-2 1.11644e-02 -1.4096 permil
|
|
R(14C) CO3-2 3.61118e-15 0.3071 pmc
|
|
R(13C) CH4(aq) 1.10841e-02 -8.5995 permil
|
|
R(14C) CH4(aq) 3.55936e-15 0.3027 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12026e-02 2.0063 permil
|
|
R(14C) Calcite 3.63592e-15 0.30921 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 -1.7619e-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 -9.992e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.500e-05
|
|
[14C] 2.109e-17 2.103e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.136 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.686e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.749e-18
|
|
CH4 3.749e-18 3.755e-18 -17.426 -17.425 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.794e-13
|
|
H2 1.397e-13 1.399e-13 -12.855 -12.854 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.674 -66.674 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.073 -69.073 0.001 (0)
|
|
[13C](-4) 4.156e-20
|
|
[13C]H4 4.156e-20 4.162e-20 -19.381 -19.381 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.334e-32
|
|
[14C]H4 1.334e-32 1.337e-32 -31.875 -31.874 0.001 (0)
|
|
[14C](4) 2.109e-17
|
|
H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0)
|
|
[14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0)
|
|
CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0)
|
|
H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0)
|
|
H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0)
|
|
H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0)
|
|
Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0)
|
|
[14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0)
|
|
[14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0)
|
|
H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0)
|
|
H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0)
|
|
[14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.073 -69.073 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.074 -72.074 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.52 -19.38 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.01 -31.87 -2.86 [14C]H4
|
|
[14C]O2(g) -15.98 -17.45 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.78 -72.07 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.57 -17.43 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.70 -12.85 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.78 -66.67 -2.89 O2
|
|
O[18O](g) -66.48 -69.37 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.4482 permil
|
|
R(14C) 3.32646e-15 0.28289 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) 3.27898e-15 0.27885 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 0.030707 permil
|
|
R(14C) HCO3- 3.33628e-15 0.28372 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 3.32672e-15 0.28291 pmc
|
|
R(13C) CH4(aq) 1.10841e-02 -8.5944 permil
|
|
R(14C) CH4(aq) 3.27898e-15 0.27885 pmc
|
|
R(18O) Calcite 2.05264e-03 23.658 permil
|
|
R(13C) Calcite 1.12027e-02 2.0114 permil
|
|
R(14C) Calcite 3.34951e-15 0.28485 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 -1.7086e-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 -6.8834e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.943e-17 1.937e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.127 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.684e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.175e-18
|
|
CH4 3.175e-18 3.180e-18 -17.498 -17.498 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.680e-13
|
|
H2 1.340e-13 1.342e-13 -12.873 -12.872 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.638 -66.638 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.037 -69.037 0.001 (0)
|
|
[13C](-4) 3.519e-20
|
|
[13C]H4 3.519e-20 3.525e-20 -19.454 -19.453 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.041e-32
|
|
[14C]H4 1.041e-32 1.043e-32 -31.982 -31.982 0.001 (0)
|
|
[14C](4) 1.943e-17
|
|
H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0)
|
|
[14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0)
|
|
CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0)
|
|
H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0)
|
|
H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0)
|
|
H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0)
|
|
Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0)
|
|
[14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0)
|
|
[14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0)
|
|
H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0)
|
|
H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0)
|
|
[14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.037 -69.037 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.038 -72.038 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.59 -19.45 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.12 -31.98 -2.86 [14C]H4
|
|
[14C]O2(g) -16.02 -17.49 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.75 -72.04 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.64 -17.50 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.72 -12.87 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.75 -66.64 -2.89 O2
|
|
O[18O](g) -66.45 -69.34 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.4435 permil
|
|
R(14C) 3.06443e-15 0.26061 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) 3.02069e-15 0.25689 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 0.035447 permil
|
|
R(14C) HCO3- 3.07348e-15 0.26138 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 3.06466e-15 0.26063 pmc
|
|
R(13C) CH4(aq) 1.10842e-02 -8.5897 permil
|
|
R(14C) CH4(aq) 3.02069e-15 0.25689 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12027e-02 2.0162 permil
|
|
R(14C) Calcite 3.08567e-15 0.26241 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 -1.8039e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.790e-17 1.784e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.171 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.680e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 7.161e-18
|
|
CH4 7.161e-18 7.173e-18 -17.145 -17.144 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.285e-13
|
|
H2 1.642e-13 1.645e-13 -12.785 -12.784 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.815 -66.814 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0)
|
|
[13C](-4) 7.938e-20
|
|
[13C]H4 7.938e-20 7.951e-20 -19.100 -19.100 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.163e-32
|
|
[14C]H4 2.163e-32 2.167e-32 -31.665 -31.664 0.001 (0)
|
|
[14C](4) 1.790e-17
|
|
H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0)
|
|
[14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0)
|
|
CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0)
|
|
H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0)
|
|
H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0)
|
|
H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0)
|
|
Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0)
|
|
[14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0)
|
|
[14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0)
|
|
H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0)
|
|
H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0)
|
|
[14C]O2[18O]-2 5.138e-23 3.600e-23 -22.289 -22.444 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.215 -72.214 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.24 -19.10 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.80 -31.66 -2.86 [14C]H4
|
|
[14C]O2(g) -16.05 -17.52 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.92 -72.21 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.28 -17.14 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.63 -12.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.92 -66.81 -2.89 O2
|
|
O[18O](g) -66.62 -69.51 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.4391 permil
|
|
R(14C) 2.82304e-15 0.24008 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) 2.78274e-15 0.23665 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 0.039814 permil
|
|
R(14C) HCO3- 2.83137e-15 0.24079 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 2.82325e-15 0.2401 pmc
|
|
R(13C) CH4(aq) 1.10842e-02 -8.5854 permil
|
|
R(14C) CH4(aq) 2.78274e-15 0.23665 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12028e-02 2.0205 permil
|
|
R(14C) Calcite 2.84260e-15 0.24174 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 -1.5969e-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 1.3101e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.649e-17 1.644e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.191 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.688e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.031e-17
|
|
CH4 1.031e-17 1.033e-17 -16.987 -16.986 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.598e-13
|
|
H2 1.799e-13 1.802e-13 -12.745 -12.744 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.894 -66.893 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.293 -69.292 0.001 (0)
|
|
[13C](-4) 1.143e-19
|
|
[13C]H4 1.143e-19 1.145e-19 -18.942 -18.941 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.869e-32
|
|
[14C]H4 2.869e-32 2.873e-32 -31.542 -31.542 0.001 (0)
|
|
[14C](4) 1.649e-17
|
|
H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0)
|
|
[14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0)
|
|
CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0)
|
|
H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0)
|
|
H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0)
|
|
H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0)
|
|
Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0)
|
|
[14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0)
|
|
[14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0)
|
|
H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0)
|
|
H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0)
|
|
[14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.293 -69.292 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.294 -72.293 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.08 -18.94 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.68 -31.54 -2.86 [14C]H4
|
|
[14C]O2(g) -16.09 -17.56 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.00 -72.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.13 -16.99 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.59 -12.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.00 -66.89 -2.89 O2
|
|
O[18O](g) -66.70 -69.59 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.11642e-02 -1.4351 permil
|
|
R(14C) 2.60066e-15 0.22117 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) 2.56354e-15 0.21801 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 0.043839 permil
|
|
R(14C) HCO3- 2.60834e-15 0.22182 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 2.60086e-15 0.22118 pmc
|
|
R(13C) CH4(aq) 1.10843e-02 -8.5814 permil
|
|
R(14C) CH4(aq) 2.56354e-15 0.21801 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12028e-02 2.0246 permil
|
|
R(14C) Calcite 2.61868e-15 0.2227 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 -1.5374e-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 -7.1054e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.519e-17 1.514e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.229 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.691e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.094e-17
|
|
CH4 2.094e-17 2.098e-17 -16.679 -16.678 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.295e-13
|
|
H2 2.148e-13 2.151e-13 -12.668 -12.667 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.048 -67.047 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0)
|
|
[13C](-4) 2.321e-19
|
|
[13C]H4 2.321e-19 2.325e-19 -18.634 -18.634 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 5.368e-32
|
|
[14C]H4 5.368e-32 5.377e-32 -31.270 -31.269 0.001 (0)
|
|
[14C](4) 1.519e-17
|
|
H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0)
|
|
[14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0)
|
|
CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0)
|
|
H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0)
|
|
H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0)
|
|
H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0)
|
|
Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0)
|
|
[14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0)
|
|
[14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0)
|
|
H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0)
|
|
H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0)
|
|
[14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.447 -69.446 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.448 -72.447 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.77 -18.63 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.41 -31.27 -2.86 [14C]H4
|
|
[14C]O2(g) -16.12 -17.59 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.16 -72.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.82 -16.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.52 -12.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.15 -67.05 -2.89 O2
|
|
O[18O](g) -66.85 -69.75 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.03e-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 -1.4314 permil
|
|
R(14C) 2.39580e-15 0.20374 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) 2.36160e-15 0.20084 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 0.047547 permil
|
|
R(14C) HCO3- 2.40287e-15 0.20435 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 2.39598e-15 0.20376 pmc
|
|
R(13C) CH4(aq) 1.10843e-02 -8.5777 permil
|
|
R(14C) CH4(aq) 2.36160e-15 0.20084 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12029e-02 2.0283 permil
|
|
R(14C) Calcite 2.41240e-15 0.20516 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 -1.6048e-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 1.7764e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.399e-17 1.395e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.229 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.709e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.109e-17
|
|
CH4 2.109e-17 2.112e-17 -16.676 -16.675 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.303e-13
|
|
H2 2.151e-13 2.155e-13 -12.667 -12.667 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.049 -67.049 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.448 -69.448 0.001 (0)
|
|
[13C](-4) 2.337e-19
|
|
[13C]H4 2.337e-19 2.341e-19 -18.631 -18.631 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.980e-32
|
|
[14C]H4 4.980e-32 4.988e-32 -31.303 -31.302 0.001 (0)
|
|
[14C](4) 1.399e-17
|
|
H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0)
|
|
[14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0)
|
|
CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0)
|
|
H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0)
|
|
H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0)
|
|
H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0)
|
|
Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0)
|
|
[14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0)
|
|
[14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0)
|
|
H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0)
|
|
H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0)
|
|
[14C]O2[18O]-2 4.017e-23 2.814e-23 -22.396 -22.551 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.448 -69.448 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.449 -72.449 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.77 -18.63 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.44 -31.30 -2.86 [14C]H4
|
|
[14C]O2(g) -16.16 -17.63 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.16 -72.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.82 -16.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.52 -12.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.16 -67.05 -2.89 O2
|
|
O[18O](g) -66.86 -69.75 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.73e-21 6.73e-21 1.35e-17
|
|
Ca[14C]O[18O]2(s) 1.38e-23 1.38e-23 2.76e-20
|
|
Ca[14C][18O]3(s) 9.45e-27 8.45e-27 1.89e-23
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9858 permil
|
|
R(13C) 1.11642e-02 -1.428 permil
|
|
R(14C) 2.20708e-15 0.18769 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) 2.17558e-15 0.18502 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 0.050964 permil
|
|
R(14C) HCO3- 2.21360e-15 0.18825 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 2.20725e-15 0.18771 pmc
|
|
R(13C) CH4(aq) 1.10843e-02 -8.5743 permil
|
|
R(14C) CH4(aq) 2.17558e-15 0.18502 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12029e-02 2.0317 permil
|
|
R(14C) Calcite 2.22237e-15 0.189 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 -1.7083e-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 -4.996e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.289e-17 1.285e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.226 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.715e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.992e-17
|
|
CH4 1.992e-17 1.995e-17 -16.701 -16.700 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.242e-13
|
|
H2 2.121e-13 2.125e-13 -12.673 -12.673 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.037 -67.036 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.436 -69.435 0.001 (0)
|
|
[13C](-4) 2.208e-19
|
|
[13C]H4 2.208e-19 2.212e-19 -18.656 -18.655 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.334e-32
|
|
[14C]H4 4.334e-32 4.341e-32 -31.363 -31.362 0.001 (0)
|
|
[14C](4) 1.289e-17
|
|
H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0)
|
|
[14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0)
|
|
CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0)
|
|
H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0)
|
|
H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0)
|
|
H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0)
|
|
Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0)
|
|
[14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0)
|
|
[14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0)
|
|
H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0)
|
|
H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0)
|
|
[14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.436 -69.435 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.437 -72.436 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.80 -18.66 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.50 -31.36 -2.86 [14C]H4
|
|
[14C]O2(g) -16.19 -17.66 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.15 -72.44 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.84 -16.70 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.52 -12.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.14 -67.04 -2.89 O2
|
|
O[18O](g) -66.84 -69.74 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.20e-21 6.20e-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 -1.4248 permil
|
|
R(14C) 2.03322e-15 0.17291 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) 2.00420e-15 0.17044 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 0.054113 permil
|
|
R(14C) HCO3- 2.03923e-15 0.17342 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9872 permil
|
|
R(13C) CO3-2 1.11648e-02 -1.3811 permil
|
|
R(14C) CO3-2 2.03338e-15 0.17292 pmc
|
|
R(13C) CH4(aq) 1.10844e-02 -8.5712 permil
|
|
R(14C) CH4(aq) 2.00420e-15 0.17044 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12030e-02 2.0349 permil
|
|
R(14C) Calcite 2.04731e-15 0.17411 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 -1.7608e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.187e-17 1.184e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.237 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.694e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.406e-17
|
|
CH4 2.406e-17 2.410e-17 -16.619 -16.618 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.447e-13
|
|
H2 2.224e-13 2.227e-13 -12.653 -12.652 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.078 -67.077 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.477 -69.476 0.001 (0)
|
|
[13C](-4) 2.667e-19
|
|
[13C]H4 2.667e-19 2.672e-19 -18.574 -18.573 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.823e-32
|
|
[14C]H4 4.823e-32 4.831e-32 -31.317 -31.316 0.001 (0)
|
|
[14C](4) 1.187e-17
|
|
H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0)
|
|
[14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0)
|
|
CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0)
|
|
H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0)
|
|
H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0)
|
|
H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0)
|
|
Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0)
|
|
[14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0)
|
|
[14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0)
|
|
H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0)
|
|
H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0)
|
|
[14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.477 -69.476 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.478 -72.477 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.71 -18.57 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.46 -31.32 -2.86 [14C]H4
|
|
[14C]O2(g) -16.23 -17.70 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.19 -72.48 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.76 -16.62 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.50 -12.65 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.18 -67.08 -2.89 O2
|
|
O[18O](g) -66.88 -69.78 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 8.02e-27 7.02e-27 1.60e-23
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9855 permil
|
|
R(13C) 1.11643e-02 -1.4219 permil
|
|
R(14C) 1.87306e-15 0.15929 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) 1.84633e-15 0.15702 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 0.057015 permil
|
|
R(14C) HCO3- 1.87859e-15 0.15976 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9871 permil
|
|
R(13C) CO3-2 1.11648e-02 -1.3782 permil
|
|
R(14C) CO3-2 1.87320e-15 0.1593 pmc
|
|
R(13C) CH4(aq) 1.10844e-02 -8.5683 permil
|
|
R(14C) CH4(aq) 1.84633e-15 0.15702 pmc
|
|
R(18O) Calcite 2.05264e-03 23.659 permil
|
|
R(13C) Calcite 1.12030e-02 2.0378 permil
|
|
R(14C) Calcite 1.88604e-15 0.16039 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 -7.4385e-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 -1.7439e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.094e-17 1.091e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.254 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.707e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.316e-17
|
|
CH4 3.316e-17 3.322e-17 -16.479 -16.479 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.819e-13
|
|
H2 2.409e-13 2.413e-13 -12.618 -12.617 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.148 -67.147 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0)
|
|
[13C](-4) 3.676e-19
|
|
[13C]H4 3.676e-19 3.682e-19 -18.435 -18.434 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.123e-32
|
|
[14C]H4 6.123e-32 6.133e-32 -31.213 -31.212 0.001 (0)
|
|
[14C](4) 1.094e-17
|
|
H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0)
|
|
[14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0)
|
|
CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0)
|
|
H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0)
|
|
H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0)
|
|
H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0)
|
|
Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0)
|
|
[14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0)
|
|
[14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0)
|
|
H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0)
|
|
H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0)
|
|
[14C]O2[18O]-2 3.141e-23 2.200e-23 -22.503 -22.658 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.548 -72.547 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.57 -18.43 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.35 -31.21 -2.86 [14C]H4
|
|
[14C]O2(g) -16.27 -17.73 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.26 -72.55 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.62 -16.48 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.47 -12.62 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.25 -67.15 -2.89 O2
|
|
O[18O](g) -66.95 -69.85 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.4192 permil
|
|
R(14C) 1.72551e-15 0.14674 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(13C) CO2(aq) 1.10844e-02 -8.5657 permil
|
|
R(14C) CO2(aq) 1.70089e-15 0.14465 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 0.059689 permil
|
|
R(14C) HCO3- 1.73061e-15 0.14717 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 1.72565e-15 0.14675 pmc
|
|
R(13C) CH4(aq) 1.10844e-02 -8.5657 permil
|
|
R(14C) CH4(aq) 1.70089e-15 0.14465 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12030e-02 2.0405 permil
|
|
R(14C) Calcite 1.73747e-15 0.14776 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 -1.7093e-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 0 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.008e-17 1.005e-17
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.261 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.702e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.774e-17
|
|
CH4 3.774e-17 3.780e-17 -16.423 -16.422 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.977e-13
|
|
H2 2.488e-13 2.493e-13 -12.604 -12.603 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.176 -67.175 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.575 -69.574 0.001 (0)
|
|
[13C](-4) 4.183e-19
|
|
[13C]H4 4.183e-19 4.190e-19 -18.378 -18.378 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.419e-32
|
|
[14C]H4 6.419e-32 6.430e-32 -31.193 -31.192 0.001 (0)
|
|
[14C](4) 1.008e-17
|
|
H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0)
|
|
[14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0)
|
|
CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0)
|
|
H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0)
|
|
H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0)
|
|
H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0)
|
|
Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0)
|
|
[14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0)
|
|
[14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0)
|
|
H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0)
|
|
H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0)
|
|
[14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.575 -69.574 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.576 -72.575 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.52 -18.38 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.33 -31.19 -2.86 [14C]H4
|
|
[14C]O2(g) -16.30 -17.77 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.28 -72.58 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.56 -16.42 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.45 -12.60 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.28 -67.18 -2.89 O2
|
|
O[18O](g) -66.98 -69.88 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 7.87e-19 7.87e-19 1.57e-15
|
|
Ca[14C]O2[18O](s) 4.84e-21 4.84e-21 9.69e-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 -1.4168 permil
|
|
R(14C) 1.58959e-15 0.13518 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(13C) CO2(aq) 1.10845e-02 -8.5632 permil
|
|
R(14C) CO2(aq) 1.56690e-15 0.13325 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 0.062153 permil
|
|
R(14C) HCO3- 1.59429e-15 0.13558 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 1.58971e-15 0.13519 pmc
|
|
R(13C) CH4(aq) 1.10845e-02 -8.5632 permil
|
|
R(14C) CH4(aq) 1.56690e-15 0.13325 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12030e-02 2.0429 permil
|
|
R(14C) Calcite 1.60061e-15 0.13612 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 -1.8034e-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 -1.3656e-11 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 9.283e-18 9.256e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.227 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.613e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.006e-17
|
|
CH4 2.006e-17 2.010e-17 -16.698 -16.697 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.250e-13
|
|
H2 2.125e-13 2.128e-13 -12.673 -12.672 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.039 -67.038 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.438 -69.437 0.001 (0)
|
|
[13C](-4) 2.224e-19
|
|
[13C]H4 2.224e-19 2.228e-19 -18.653 -18.652 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.144e-32
|
|
[14C]H4 3.144e-32 3.149e-32 -31.503 -31.502 0.001 (0)
|
|
[14C](4) 9.283e-18
|
|
H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0)
|
|
[14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0)
|
|
CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0)
|
|
H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0)
|
|
H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0)
|
|
H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0)
|
|
Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0)
|
|
[14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0)
|
|
[14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0)
|
|
H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0)
|
|
H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0)
|
|
[14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.438 -69.437 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.439 -72.438 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.79 -18.65 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.64 -31.50 -2.86 [14C]H4
|
|
[14C]O2(g) -16.34 -17.81 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.15 -72.44 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.84 -16.70 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.52 -12.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.15 -67.04 -2.89 O2
|
|
O[18O](g) -66.85 -69.74 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 7.25e-19 7.25e-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) 6.27e-27 5.27e-27 1.25e-23
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9851 permil
|
|
R(13C) 1.11644e-02 -1.4145 permil
|
|
R(14C) 1.46438e-15 0.12453 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(13C) CO2(aq) 1.10845e-02 -8.561 permil
|
|
R(14C) CO2(aq) 1.44348e-15 0.12276 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 0.064424 permil
|
|
R(14C) HCO3- 1.46870e-15 0.1249 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9866 permil
|
|
R(13C) CO3-2 1.11649e-02 -1.3708 permil
|
|
R(14C) CO3-2 1.46449e-15 0.12454 pmc
|
|
R(13C) CH4(aq) 1.10845e-02 -8.561 permil
|
|
R(14C) CH4(aq) 1.44348e-15 0.12276 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12031e-02 2.0452 permil
|
|
R(14C) Calcite 1.47452e-15 0.1254 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 -1.6757e-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 -6.8834e-12 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 8.552e-18 8.527e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.197 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.602e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.159e-17
|
|
CH4 1.159e-17 1.161e-17 -16.936 -16.935 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.705e-13
|
|
H2 1.852e-13 1.855e-13 -12.732 -12.732 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.919 -66.919 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.318 -69.318 0.001 (0)
|
|
[13C](-4) 1.285e-19
|
|
[13C]H4 1.285e-19 1.287e-19 -18.891 -18.891 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.673e-32
|
|
[14C]H4 1.673e-32 1.676e-32 -31.777 -31.776 0.001 (0)
|
|
[14C](4) 8.552e-18
|
|
H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0)
|
|
[14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0)
|
|
CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0)
|
|
H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0)
|
|
H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0)
|
|
H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0)
|
|
Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0)
|
|
[14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0)
|
|
[14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0)
|
|
H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0)
|
|
H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0)
|
|
[14C]O2[18O]-2 2.455e-23 1.720e-23 -22.610 -22.764 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.318 -69.318 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.319 -72.319 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.03 -18.89 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.92 -31.78 -2.86 [14C]H4
|
|
[14C]O2(g) -16.37 -17.84 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.03 -72.32 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.08 -16.94 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.58 -12.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.03 -66.92 -2.89 O2
|
|
O[18O](g) -66.73 -69.62 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.68e-19 6.68e-19 1.34e-15
|
|
Ca[14C]O2[18O](s) 4.11e-21 4.11e-21 8.22e-18
|
|
Ca[14C]O[18O]2(s) 8.44e-24 8.44e-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 -1.4124 permil
|
|
R(14C) 1.34902e-15 0.11472 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(13C) CO2(aq) 1.10845e-02 -8.5589 permil
|
|
R(14C) CO2(aq) 1.32977e-15 0.11309 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 0.066516 permil
|
|
R(14C) HCO3- 1.35301e-15 0.11506 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 1.34913e-15 0.11473 pmc
|
|
R(13C) CH4(aq) 1.10845e-02 -8.5589 permil
|
|
R(14C) CH4(aq) 1.32977e-15 0.11309 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12031e-02 2.0473 permil
|
|
R(14C) Calcite 1.35837e-15 0.11552 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 -1.6369e-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 1.1102e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 7.878e-18 7.855e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.214 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.585e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.583e-17
|
|
CH4 1.583e-17 1.586e-17 -16.800 -16.800 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.006e-13
|
|
H2 2.003e-13 2.006e-13 -12.698 -12.698 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.987 -66.986 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.386 -69.385 0.001 (0)
|
|
[13C](-4) 1.755e-19
|
|
[13C]H4 1.755e-19 1.758e-19 -18.756 -18.755 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 2.106e-32
|
|
[14C]H4 2.106e-32 2.109e-32 -31.677 -31.676 0.001 (0)
|
|
[14C](4) 7.878e-18
|
|
H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0)
|
|
[14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0)
|
|
CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0)
|
|
H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0)
|
|
H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0)
|
|
H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0)
|
|
Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0)
|
|
[14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0)
|
|
[14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0)
|
|
H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0)
|
|
H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0)
|
|
[14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.386 -69.385 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.387 -72.386 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.89 -18.75 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.82 -31.68 -2.86 [14C]H4
|
|
[14C]O2(g) -16.41 -17.88 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.10 -72.39 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.94 -16.80 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.55 -12.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.09 -66.99 -2.89 O2
|
|
O[18O](g) -66.79 -69.69 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.9848 permil
|
|
R(13C) 1.11644e-02 -1.4105 permil
|
|
R(14C) 1.24276e-15 0.10569 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(13C) CO2(aq) 1.10845e-02 -8.557 permil
|
|
R(14C) CO2(aq) 1.22502e-15 0.10418 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 0.068444 permil
|
|
R(14C) HCO3- 1.24643e-15 0.106 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 1.24285e-15 0.10569 pmc
|
|
R(13C) CH4(aq) 1.10845e-02 -8.557 permil
|
|
R(14C) CH4(aq) 1.22502e-15 0.10418 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12031e-02 2.0492 permil
|
|
R(14C) Calcite 1.25137e-15 0.10642 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 -1.6618e-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 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0
|
|
Alpha 14C CH4(aq)/CO2(aq) 1 -1.0991e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 7.257e-18 7.236e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.212 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.588e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.516e-17
|
|
CH4 1.516e-17 1.518e-17 -16.819 -16.819 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.962e-13
|
|
H2 1.981e-13 1.984e-13 -12.703 -12.702 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.978 -66.977 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.377 -69.376 0.001 (0)
|
|
[13C](-4) 1.680e-19
|
|
[13C]H4 1.680e-19 1.683e-19 -18.775 -18.774 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.857e-32
|
|
[14C]H4 1.857e-32 1.860e-32 -31.731 -31.731 0.001 (0)
|
|
[14C](4) 7.257e-18
|
|
H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0)
|
|
[14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0)
|
|
CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0)
|
|
H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0)
|
|
H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0)
|
|
H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0)
|
|
Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0)
|
|
[14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0)
|
|
[14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0)
|
|
H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0)
|
|
H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0)
|
|
[14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.377 -69.376 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.378 -72.377 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.91 -18.77 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.87 -31.73 -2.86 [14C]H4
|
|
[14C]O2(g) -16.44 -17.91 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.09 -72.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.96 -16.82 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.55 -12.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.08 -66.98 -2.89 O2
|
|
O[18O](g) -66.78 -69.68 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 5.67e-19 5.67e-19 1.13e-15
|
|
Ca[14C]O2[18O](s) 3.49e-21 3.49e-21 6.98e-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) 1.11645e-02 -1.4087 permil
|
|
R(14C) 1.14486e-15 0.097362 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(13C) CO2(aq) 1.10846e-02 -8.5552 permil
|
|
R(14C) CO2(aq) 1.12852e-15 0.095972 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 0.07022 permil
|
|
R(14C) HCO3- 1.14824e-15 0.097649 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 1.14495e-15 0.097369 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5552 permil
|
|
R(14C) CH4(aq) 1.12852e-15 0.095972 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12031e-02 2.051 permil
|
|
R(14C) Calcite 1.15280e-15 0.098036 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 -1.7395e-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 -2.2538e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 6.686e-18 6.666e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.181 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.589e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 8.683e-18
|
|
CH4 8.683e-18 8.697e-18 -17.061 -17.061 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.447e-13
|
|
H2 1.723e-13 1.726e-13 -12.764 -12.763 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.857 -66.856 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.256 -69.255 0.001 (0)
|
|
[13C](-4) 9.624e-20
|
|
[13C]H4 9.624e-20 9.640e-20 -19.017 -19.016 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 9.799e-33
|
|
[14C]H4 9.799e-33 9.815e-33 -32.009 -32.008 0.001 (0)
|
|
[14C](4) 6.686e-18
|
|
H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0)
|
|
[14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0)
|
|
CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0)
|
|
H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0)
|
|
H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0)
|
|
H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0)
|
|
Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0)
|
|
[14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0)
|
|
[14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0)
|
|
H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0)
|
|
H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0)
|
|
[14C]O2[18O]-2 1.920e-23 1.345e-23 -22.717 -22.871 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.256 -69.255 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.257 -72.256 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.16 -19.02 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.15 -32.01 -2.86 [14C]H4
|
|
[14C]O2(g) -16.48 -17.95 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O]
|
|
[18O]2(g) -69.97 -72.26 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.20 -17.06 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.61 -12.76 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -63.96 -66.86 -2.89 O2
|
|
O[18O](g) -66.66 -69.56 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.60e-24 6.60e-24 1.32e-20
|
|
Ca[14C][18O]3(s) 4.51e-27 3.51e-27 9.03e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9846 permil
|
|
R(13C) 1.11645e-02 -1.4071 permil
|
|
R(14C) 1.05468e-15 0.089692 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(13C) CO2(aq) 1.10846e-02 -8.5536 permil
|
|
R(14C) CO2(aq) 1.03963e-15 0.088412 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 0.071857 permil
|
|
R(14C) HCO3- 1.05779e-15 0.089957 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 1.05476e-15 0.089699 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5536 permil
|
|
R(14C) CH4(aq) 1.03963e-15 0.088412 pmc
|
|
R(18O) Calcite 2.05264e-03 23.66 permil
|
|
R(13C) Calcite 1.12031e-02 2.0527 permil
|
|
R(14C) Calcite 1.06199e-15 0.090314 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 -1.6548e-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 -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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 6.159e-18 6.141e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.192 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.592e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.066e-17
|
|
CH4 1.066e-17 1.068e-17 -16.972 -16.971 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.629e-13
|
|
H2 1.814e-13 1.817e-13 -12.741 -12.741 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.901 -66.901 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.300 -69.300 0.001 (0)
|
|
[13C](-4) 1.182e-19
|
|
[13C]H4 1.182e-19 1.184e-19 -18.927 -18.927 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.109e-32
|
|
[14C]H4 1.109e-32 1.110e-32 -31.955 -31.955 0.001 (0)
|
|
[14C](4) 6.159e-18
|
|
H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0)
|
|
[14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0)
|
|
CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0)
|
|
H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0)
|
|
H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0)
|
|
H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0)
|
|
Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0)
|
|
[14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0)
|
|
[14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0)
|
|
H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0)
|
|
H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0)
|
|
[14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.300 -69.300 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.301 -72.301 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -16.07 -18.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2
|
|
[14C]H4(g) -29.09 -31.95 -2.86 [14C]H4
|
|
[14C]O2(g) -16.52 -17.98 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.01 -72.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -14.11 -16.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.59 -12.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.01 -66.90 -2.89 O2
|
|
O[18O](g) -66.71 -69.60 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 9.62e-16
|
|
Ca[14C]O2[18O](s) 2.96e-21 2.96e-21 5.92e-18
|
|
Ca[14C]O[18O]2(s) 6.08e-24 6.08e-24 1.22e-20
|
|
Ca[14C][18O]3(s) 4.16e-27 3.16e-27 8.32e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99521e-03 -4.9844 permil
|
|
R(13C) 1.11645e-02 -1.4056 permil
|
|
R(14C) 9.71600e-16 0.082627 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(13C) CO2(aq) 1.10846e-02 -8.5521 permil
|
|
R(14C) CO2(aq) 9.57733e-16 0.081448 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 0.073366 permil
|
|
R(14C) HCO3- 9.74470e-16 0.082871 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 9.71675e-16 0.082633 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5521 permil
|
|
R(14C) CH4(aq) 9.57733e-16 0.081448 pmc
|
|
R(18O) Calcite 2.05264e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.0542 permil
|
|
R(14C) Calcite 9.78334e-16 0.0832 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 -1.8078e-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 1.3989e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 5.674e-18 5.657e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.211 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.578e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.503e-17
|
|
CH4 1.503e-17 1.506e-17 -16.823 -16.822 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.954e-13
|
|
H2 1.977e-13 1.980e-13 -12.704 -12.703 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -66.976 -66.975 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.375 -69.374 0.001 (0)
|
|
[13C](-4) 1.666e-19
|
|
[13C]H4 1.666e-19 1.669e-19 -18.778 -18.778 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.440e-32
|
|
[14C]H4 1.440e-32 1.442e-32 -31.842 -31.841 0.001 (0)
|
|
[14C](4) 5.674e-18
|
|
H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0)
|
|
[14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0)
|
|
CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0)
|
|
H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0)
|
|
H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0)
|
|
H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0)
|
|
Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0)
|
|
[14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0)
|
|
[14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0)
|
|
H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0)
|
|
H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0)
|
|
[14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.375 -69.374 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.376 -72.375 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.92 -18.78 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.98 -31.84 -2.86 [14C]H4
|
|
[14C]O2(g) -16.55 -18.02 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.08 -72.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.96 -16.82 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.55 -12.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.08 -66.98 -2.89 O2
|
|
O[18O](g) -66.78 -69.68 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 8.86e-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 -1.4042 permil
|
|
R(14C) 8.95065e-16 0.076118 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(13C) CO2(aq) 1.10846e-02 -8.5507 permil
|
|
R(14C) CO2(aq) 8.82290e-16 0.075032 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 0.074756 permil
|
|
R(14C) HCO3- 8.97708e-16 0.076343 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 8.95134e-16 0.076124 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5507 permil
|
|
R(14C) CH4(aq) 8.82290e-16 0.075032 pmc
|
|
R(18O) Calcite 2.05264e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.0556 permil
|
|
R(14C) Calcite 9.01268e-16 0.076646 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 -1.5778e-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 5.3291e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 5.227e-18 5.212e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.230 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.562e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.119e-17
|
|
CH4 2.119e-17 2.122e-17 -16.674 -16.673 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.308e-13
|
|
H2 2.154e-13 2.158e-13 -12.667 -12.666 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.050 -67.050 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.449 -69.449 0.001 (0)
|
|
[13C](-4) 2.349e-19
|
|
[13C]H4 2.349e-19 2.352e-19 -18.629 -18.628 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.869e-32
|
|
[14C]H4 1.869e-32 1.872e-32 -31.728 -31.728 0.001 (0)
|
|
[14C](4) 5.227e-18
|
|
H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0)
|
|
[14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0)
|
|
CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0)
|
|
H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0)
|
|
H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0)
|
|
H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0)
|
|
Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0)
|
|
[14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0)
|
|
[14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0)
|
|
H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0)
|
|
H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0)
|
|
[14C]O2[18O]-2 1.501e-23 1.051e-23 -22.824 -22.978 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.449 -69.449 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.450 -72.450 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.77 -18.63 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.87 -31.73 -2.86 [14C]H4
|
|
[14C]O2(g) -16.59 -18.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.16 -72.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.81 -16.67 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.52 -12.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.16 -67.05 -2.89 O2
|
|
O[18O](g) -66.86 -69.75 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 5.03e-18
|
|
Ca[14C]O[18O]2(s) 5.16e-24 5.16e-24 1.03e-20
|
|
Ca[14C][18O]3(s) 3.53e-27 2.53e-27 7.06e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99521e-03 -4.9842 permil
|
|
R(13C) 1.11645e-02 -1.4029 permil
|
|
R(14C) 8.24558e-16 0.070122 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(13C) CO2(aq) 1.10846e-02 -8.5495 permil
|
|
R(14C) CO2(aq) 8.12790e-16 0.069121 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 0.076037 permil
|
|
R(14C) HCO3- 8.26994e-16 0.070329 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 8.24622e-16 0.070128 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5495 permil
|
|
R(14C) CH4(aq) 8.12790e-16 0.069121 pmc
|
|
R(18O) Calcite 2.05264e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.0568 permil
|
|
R(14C) Calcite 8.30273e-16 0.070608 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 -1.7732e-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 -9.2149e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 4.815e-18 4.801e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.274 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.559e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.786e-17
|
|
CH4 4.786e-17 4.794e-17 -16.320 -16.319 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.282e-13
|
|
H2 2.641e-13 2.645e-13 -12.578 -12.578 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.227 -67.227 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.626 -69.626 0.001 (0)
|
|
[13C](-4) 5.305e-19
|
|
[13C]H4 5.305e-19 5.314e-19 -18.275 -18.275 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.890e-32
|
|
[14C]H4 3.890e-32 3.896e-32 -31.410 -31.409 0.001 (0)
|
|
[14C](4) 4.815e-18
|
|
H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0)
|
|
[14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0)
|
|
CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0)
|
|
H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0)
|
|
H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0)
|
|
H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0)
|
|
Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0)
|
|
[14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0)
|
|
[14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0)
|
|
H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0)
|
|
H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0)
|
|
[14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.626 -69.626 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.627 -72.627 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.41 -18.27 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.55 -31.41 -2.86 [14C]H4
|
|
[14C]O2(g) -16.62 -18.09 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.34 -72.63 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.46 -16.32 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.43 -12.58 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.33 -67.23 -2.89 O2
|
|
O[18O](g) -67.03 -69.93 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 7.52e-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 -1.4017 permil
|
|
R(14C) 7.59606e-16 0.064599 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(13C) CO2(aq) 1.10846e-02 -8.5483 permil
|
|
R(14C) CO2(aq) 7.48765e-16 0.063677 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 0.077217 permil
|
|
R(14C) HCO3- 7.61850e-16 0.064789 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 7.59665e-16 0.064604 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5483 permil
|
|
R(14C) CH4(aq) 7.48765e-16 0.063677 pmc
|
|
R(18O) Calcite 2.05264e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.058 permil
|
|
R(14C) Calcite 7.64871e-16 0.065046 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 -1.6391e-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 1.7319e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 4.436e-18 4.423e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.276 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.545e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 4.955e-17
|
|
CH4 4.955e-17 4.963e-17 -16.305 -16.304 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.327e-13
|
|
H2 2.664e-13 2.668e-13 -12.575 -12.574 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.235 -67.234 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.634 -69.633 0.001 (0)
|
|
[13C](-4) 5.492e-19
|
|
[13C]H4 5.492e-19 5.501e-19 -18.260 -18.260 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 3.710e-32
|
|
[14C]H4 3.710e-32 3.716e-32 -31.431 -31.430 0.001 (0)
|
|
[14C](4) 4.436e-18
|
|
H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0)
|
|
[14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0)
|
|
CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0)
|
|
H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0)
|
|
H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0)
|
|
H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0)
|
|
Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0)
|
|
[14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0)
|
|
[14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0)
|
|
H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0)
|
|
H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0)
|
|
[14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.634 -69.633 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.635 -72.634 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.40 -18.26 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.57 -31.43 -2.86 [14C]H4
|
|
[14C]O2(g) -16.66 -18.13 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.34 -72.63 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.44 -16.30 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.42 -12.57 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.34 -67.23 -2.89 O2
|
|
O[18O](g) -67.04 -69.93 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 6.93e-16
|
|
Ca[14C]O2[18O](s) 2.13e-21 2.13e-21 4.26e-18
|
|
Ca[14C]O[18O]2(s) 4.38e-24 4.38e-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 -1.4007 permil
|
|
R(14C) 6.99770e-16 0.05951 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(13C) CO2(aq) 1.10846e-02 -8.5472 permil
|
|
R(14C) CO2(aq) 6.89783e-16 0.058661 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 0.078305 permil
|
|
R(14C) HCO3- 7.01837e-16 0.059686 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 6.99824e-16 0.059515 pmc
|
|
R(13C) CH4(aq) 1.10846e-02 -8.5472 permil
|
|
R(14C) CH4(aq) 6.89783e-16 0.058661 pmc
|
|
R(18O) Calcite 2.05265e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.0591 permil
|
|
R(14C) Calcite 7.04620e-16 0.059922 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 -8.4377e-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 -1.7806e-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 9.1038e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 4.087e-18 4.075e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.287 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.547e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 6.045e-17
|
|
CH4 6.045e-17 6.055e-17 -16.219 -16.218 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.599e-13
|
|
H2 2.799e-13 2.804e-13 -12.553 -12.552 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.278 -67.277 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.677 -69.676 0.001 (0)
|
|
[13C](-4) 6.700e-19
|
|
[13C]H4 6.700e-19 6.711e-19 -18.174 -18.173 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.170e-32
|
|
[14C]H4 4.170e-32 4.176e-32 -31.380 -31.379 0.001 (0)
|
|
[14C](4) 4.087e-18
|
|
H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0)
|
|
[14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0)
|
|
CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0)
|
|
H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0)
|
|
H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0)
|
|
H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0)
|
|
Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0)
|
|
[14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0)
|
|
[14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0)
|
|
H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0)
|
|
H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0)
|
|
[14C]O2[18O]-2 1.173e-23 8.220e-24 -22.931 -23.085 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.677 -69.676 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.678 -72.677 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.31 -18.17 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.52 -31.38 -2.86 [14C]H4
|
|
[14C]O2(g) -16.69 -18.16 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.39 -72.68 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.36 -16.22 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.40 -12.55 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.38 -67.28 -2.89 O2
|
|
O[18O](g) -67.08 -69.98 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.11646e-02 -1.3997 permil
|
|
R(14C) 6.44648e-16 0.054822 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(13C) CO2(aq) 1.10847e-02 -8.5462 permil
|
|
R(14C) CO2(aq) 6.35447e-16 0.05404 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 0.079307 permil
|
|
R(14C) HCO3- 6.46552e-16 0.054984 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 6.44697e-16 0.054826 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5462 permil
|
|
R(14C) CH4(aq) 6.35447e-16 0.05404 pmc
|
|
R(18O) Calcite 2.05265e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.0601 permil
|
|
R(14C) Calcite 6.49116e-16 0.055202 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 -1.7131e-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 -1.0547e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 3.765e-18 3.754e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.295 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.546e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 7.108e-17
|
|
CH4 7.108e-17 7.119e-17 -16.148 -16.148 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.830e-13
|
|
H2 2.915e-13 2.920e-13 -12.535 -12.535 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.313 -67.313 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.712 -69.712 0.001 (0)
|
|
[13C](-4) 7.879e-19
|
|
[13C]H4 7.879e-19 7.891e-19 -18.104 -18.103 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 4.517e-32
|
|
[14C]H4 4.517e-32 4.524e-32 -31.345 -31.344 0.001 (0)
|
|
[14C](4) 3.765e-18
|
|
H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0)
|
|
[14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0)
|
|
CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0)
|
|
H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0)
|
|
H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0)
|
|
H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0)
|
|
Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0)
|
|
[14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0)
|
|
[14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0)
|
|
H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0)
|
|
H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0)
|
|
[14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.712 -69.712 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.713 -72.713 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.24 -18.10 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.48 -31.34 -2.86 [14C]H4
|
|
[14C]O2(g) -16.73 -18.20 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.42 -72.71 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.29 -16.15 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.38 -12.53 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.42 -67.31 -2.89 O2
|
|
O[18O](g) -67.12 -70.01 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.3987 permil
|
|
R(14C) 5.93867e-16 0.050504 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(13C) CO2(aq) 1.10847e-02 -8.5453 permil
|
|
R(14C) CO2(aq) 5.85391e-16 0.049783 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 0.080231 permil
|
|
R(14C) HCO3- 5.95621e-16 0.050653 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 5.93913e-16 0.050508 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5453 permil
|
|
R(14C) CH4(aq) 5.85391e-16 0.049783 pmc
|
|
R(18O) Calcite 2.05265e-03 23.661 permil
|
|
R(13C) Calcite 1.12032e-02 2.061 permil
|
|
R(14C) Calcite 5.97983e-16 0.050854 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 -1.6968e-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-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 3.468e-18 3.458e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.318 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.545e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.070e-16
|
|
CH4 1.070e-16 1.071e-16 -15.971 -15.970 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.458e-13
|
|
H2 3.229e-13 3.234e-13 -12.491 -12.490 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.402 -67.401 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.801 -69.800 0.001 (0)
|
|
[13C](-4) 1.186e-18
|
|
[13C]H4 1.186e-18 1.188e-18 -17.926 -17.925 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.262e-32
|
|
[14C]H4 6.262e-32 6.272e-32 -31.203 -31.203 0.001 (0)
|
|
[14C](4) 3.468e-18
|
|
H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0)
|
|
[14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0)
|
|
CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0)
|
|
H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0)
|
|
H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0)
|
|
H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0)
|
|
Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0)
|
|
[14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0)
|
|
[14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0)
|
|
H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0)
|
|
H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0)
|
|
[14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.801 -69.800 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.802 -72.801 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.07 -17.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.34 -31.20 -2.86 [14C]H4
|
|
[14C]O2(g) -16.77 -18.23 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.51 -72.80 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.11 -15.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.34 -12.49 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.51 -67.40 -2.89 O2
|
|
O[18O](g) -67.21 -70.10 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.3979 permil
|
|
R(14C) 5.47087e-16 0.046525 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) 5.39279e-16 0.045861 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 0.081082 permil
|
|
R(14C) HCO3- 5.48703e-16 0.046663 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 5.47129e-16 0.046529 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5445 permil
|
|
R(14C) CH4(aq) 5.39279e-16 0.045861 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0619 permil
|
|
R(14C) Calcite 5.50879e-16 0.046848 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 -1.8145e-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 2.4425e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 3.195e-18 3.186e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.320 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.546e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.117e-16
|
|
CH4 1.117e-16 1.119e-16 -15.952 -15.951 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.528e-13
|
|
H2 3.264e-13 3.269e-13 -12.486 -12.486 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.411 -67.411 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.810 -69.810 0.001 (0)
|
|
[13C](-4) 1.238e-18
|
|
[13C]H4 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.024e-32
|
|
[14C]H4 6.024e-32 6.034e-32 -31.220 -31.219 0.001 (0)
|
|
[14C](4) 3.195e-18
|
|
H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0)
|
|
[14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0)
|
|
CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0)
|
|
H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0)
|
|
H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0)
|
|
H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0)
|
|
Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0)
|
|
[14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0)
|
|
[14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0)
|
|
H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0)
|
|
H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0)
|
|
[14C]O2[18O]-2 9.173e-24 6.426e-24 -23.037 -23.192 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.810 -69.810 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.811 -72.811 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.05 -17.91 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.36 -31.22 -2.86 [14C]H4
|
|
[14C]O2(g) -16.80 -18.27 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.52 -72.81 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3
|
|
Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O]
|
|
Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.09 -15.95 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.34 -12.49 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.52 -67.41 -2.89 O2
|
|
O[18O](g) -67.22 -70.11 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.3971 permil
|
|
R(14C) 5.03992e-16 0.042861 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) 4.96799e-16 0.042249 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 0.081866 permil
|
|
R(14C) HCO3- 5.05480e-16 0.042987 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 5.04031e-16 0.042864 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5437 permil
|
|
R(14C) CH4(aq) 4.96799e-16 0.042249 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0627 permil
|
|
R(14C) Calcite 5.07485e-16 0.043158 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 -7.9936e-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 -1.707e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 2.943e-18 2.935e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.317 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.542e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.054e-16
|
|
CH4 1.054e-16 1.055e-16 -15.977 -15.977 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.433e-13
|
|
H2 3.217e-13 3.222e-13 -12.493 -12.492 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.399 -67.398 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.798 -69.797 0.001 (0)
|
|
[13C](-4) 1.168e-18
|
|
[13C]H4 1.168e-18 1.170e-18 -17.933 -17.932 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 5.235e-32
|
|
[14C]H4 5.235e-32 5.243e-32 -31.281 -31.280 0.001 (0)
|
|
[14C](4) 2.943e-18
|
|
H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0)
|
|
[14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0)
|
|
CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0)
|
|
H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0)
|
|
H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0)
|
|
H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0)
|
|
Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0)
|
|
[14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0)
|
|
[14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0)
|
|
H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0)
|
|
H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0)
|
|
[14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.798 -69.797 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.799 -72.798 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.07 -17.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.42 -31.28 -2.86 [14C]H4
|
|
[14C]O2(g) -16.84 -18.30 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.51 -72.80 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.12 -15.98 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.34 -12.49 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.51 -67.40 -2.89 O2
|
|
O[18O](g) -67.21 -70.10 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 9.87e-28 3.97e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99521e-03 -4.9832 permil
|
|
R(13C) 1.11646e-02 -1.3964 permil
|
|
R(14C) 4.64291e-16 0.039484 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) 4.57665e-16 0.038921 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 0.082589 permil
|
|
R(14C) HCO3- 4.65663e-16 0.039601 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 4.64327e-16 0.039487 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.543 permil
|
|
R(14C) CH4(aq) 4.57665e-16 0.038921 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0634 permil
|
|
R(14C) Calcite 4.67509e-16 0.039758 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 -1.7815e-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 7.1054e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 2.711e-18 2.703e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.323 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.555e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.189e-16
|
|
CH4 1.189e-16 1.191e-16 -15.925 -15.924 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.631e-13
|
|
H2 3.316e-13 3.321e-13 -12.479 -12.479 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.425 -67.424 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.824 -69.823 0.001 (0)
|
|
[13C](-4) 1.318e-18
|
|
[13C]H4 1.318e-18 1.321e-18 -17.880 -17.879 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 5.444e-32
|
|
[14C]H4 5.444e-32 5.453e-32 -31.264 -31.263 0.001 (0)
|
|
[14C](4) 2.711e-18
|
|
H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0)
|
|
[14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0)
|
|
CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0)
|
|
H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0)
|
|
H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0)
|
|
H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0)
|
|
Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0)
|
|
[14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0)
|
|
[14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0)
|
|
H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0)
|
|
H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0)
|
|
[14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.824 -69.823 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.825 -72.824 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -15.02 -17.88 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.40 -31.26 -2.86 [14C]H4
|
|
[14C]O2(g) -16.87 -18.34 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.53 -72.82 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -13.06 -15.92 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.33 -12.48 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.53 -67.42 -2.89 O2
|
|
O[18O](g) -67.23 -70.12 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.68e-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 -1.3957 permil
|
|
R(14C) 4.27718e-16 0.036374 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) 4.21613e-16 0.035855 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 0.083254 permil
|
|
R(14C) HCO3- 4.28981e-16 0.036481 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9846 permil
|
|
R(13C) CO3-2 1.11651e-02 -1.352 permil
|
|
R(14C) CO3-2 4.27751e-16 0.036377 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5423 permil
|
|
R(14C) CH4(aq) 4.21613e-16 0.035855 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0641 permil
|
|
R(14C) Calcite 4.30682e-16 0.036626 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 -1.7485e-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 13C CH4(aq)/CO2(aq) 1 -4.3299e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 2.498e-18 2.490e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.339 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.535e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.598e-16
|
|
CH4 1.598e-16 1.601e-16 -15.796 -15.796 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.140e-13
|
|
H2 3.570e-13 3.576e-13 -12.447 -12.447 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.489 -67.488 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.888 -69.887 0.001 (0)
|
|
[13C](-4) 1.772e-18
|
|
[13C]H4 1.772e-18 1.774e-18 -17.752 -17.751 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.738e-32
|
|
[14C]H4 6.738e-32 6.749e-32 -31.171 -31.171 0.001 (0)
|
|
[14C](4) 2.498e-18
|
|
H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0)
|
|
[14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0)
|
|
CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0)
|
|
H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0)
|
|
H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0)
|
|
H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0)
|
|
Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0)
|
|
[14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0)
|
|
[14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0)
|
|
H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0)
|
|
H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0)
|
|
[14C]O2[18O]-2 7.172e-24 5.024e-24 -23.144 -23.299 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.888 -69.887 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.889 -72.888 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.89 -17.75 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.31 -31.17 -2.86 [14C]H4
|
|
[14C]O2(g) -16.91 -18.38 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.60 -72.89 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.94 -15.80 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.30 -12.45 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.60 -67.49 -2.89 O2
|
|
O[18O](g) -67.30 -70.19 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.3951 permil
|
|
R(14C) 3.94026e-16 0.033509 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) 3.88402e-16 0.033031 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 0.083868 permil
|
|
R(14C) HCO3- 3.95189e-16 0.033608 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 3.94056e-16 0.033511 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5417 permil
|
|
R(14C) CH4(aq) 3.88402e-16 0.033031 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0647 permil
|
|
R(14C) Calcite 3.96756e-16 0.033741 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 -1.6972e-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 -8.1046e-12 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 2.301e-18 2.294e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.348 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.522e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 1.859e-16
|
|
CH4 1.859e-16 1.863e-16 -15.731 -15.730 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.415e-13
|
|
H2 3.708e-13 3.714e-13 -12.431 -12.430 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.522 -67.521 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.921 -69.920 0.001 (0)
|
|
[13C](-4) 2.061e-18
|
|
[13C]H4 2.061e-18 2.065e-18 -17.686 -17.685 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 7.222e-32
|
|
[14C]H4 7.222e-32 7.234e-32 -31.141 -31.141 0.001 (0)
|
|
[14C](4) 2.301e-18
|
|
H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0)
|
|
[14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0)
|
|
CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0)
|
|
H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0)
|
|
H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0)
|
|
H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0)
|
|
Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0)
|
|
[14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0)
|
|
[14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0)
|
|
H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0)
|
|
H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0)
|
|
[14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.921 -69.920 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.922 -72.921 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.83 -17.69 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.28 -31.14 -2.86 [14C]H4
|
|
[14C]O2(g) -16.94 -18.41 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.63 -72.92 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.87 -15.73 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.28 -12.43 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.63 -67.52 -2.89 O2
|
|
O[18O](g) -67.33 -70.22 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -1.3945 permil
|
|
R(14C) 3.62987e-16 0.030869 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) 3.57807e-16 0.030429 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 0.084434 permil
|
|
R(14C) HCO3- 3.64059e-16 0.03096 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 3.63015e-16 0.030872 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5411 permil
|
|
R(14C) CH4(aq) 3.57807e-16 0.030429 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0653 permil
|
|
R(14C) Calcite 3.65503e-16 0.031083 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 -1.5543e-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 -1.7485e-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 13C CH4(aq)/CO2(aq) 1 1.0436e-11 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 2.120e-18 2.114e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.360 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.520e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.332e-16
|
|
CH4 2.332e-16 2.336e-16 -15.632 -15.632 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.847e-13
|
|
H2 3.923e-13 3.930e-13 -12.406 -12.406 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.571 -67.571 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.970 -69.970 0.001 (0)
|
|
[13C](-4) 2.585e-18
|
|
[13C]H4 2.585e-18 2.589e-18 -17.588 -17.587 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 8.344e-32
|
|
[14C]H4 8.344e-32 8.358e-32 -31.079 -31.078 0.001 (0)
|
|
[14C](4) 2.120e-18
|
|
H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0)
|
|
[14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0)
|
|
CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0)
|
|
H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0)
|
|
H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0)
|
|
H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0)
|
|
Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0)
|
|
[14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0)
|
|
[14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0)
|
|
H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0)
|
|
H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0)
|
|
[14C]O2[18O]-2 6.087e-24 4.264e-24 -23.216 -23.370 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.970 -69.970 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.971 -72.971 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.73 -17.59 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.22 -31.08 -2.86 [14C]H4
|
|
[14C]O2(g) -16.98 -18.45 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.68 -72.97 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.77 -15.63 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.26 -12.41 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.68 -67.57 -2.89 O2
|
|
O[18O](g) -67.38 -70.27 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 4.31e-28 2.86e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99521e-03 -4.9826 permil
|
|
R(13C) 1.11646e-02 -1.394 permil
|
|
R(14C) 3.34394e-16 0.028438 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) 3.29621e-16 0.028032 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 0.084955 permil
|
|
R(14C) HCO3- 3.35382e-16 0.028522 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 3.34420e-16 0.02844 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5406 permil
|
|
R(14C) CH4(aq) 3.29621e-16 0.028032 pmc
|
|
R(18O) Calcite 2.05265e-03 23.662 permil
|
|
R(13C) Calcite 1.12033e-02 2.0658 permil
|
|
R(14C) Calcite 3.36712e-16 0.028635 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 -1.6258e-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 8.2157e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.953e-18 1.947e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.376 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.514e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 3.157e-16
|
|
CH4 3.157e-16 3.162e-16 -15.501 -15.500 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.464e-13
|
|
H2 4.232e-13 4.239e-13 -12.373 -12.373 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.637 -67.636 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -70.036 -70.035 0.001 (0)
|
|
[13C](-4) 3.500e-18
|
|
[13C]H4 3.500e-18 3.505e-18 -17.456 -17.455 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 1.041e-31
|
|
[14C]H4 1.041e-31 1.042e-31 -30.983 -30.982 0.001 (0)
|
|
[14C](4) 1.953e-18
|
|
H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0)
|
|
[14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0)
|
|
CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0)
|
|
H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0)
|
|
H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0)
|
|
H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0)
|
|
Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0)
|
|
[14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0)
|
|
[14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0)
|
|
H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0)
|
|
H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0)
|
|
[14C]O2[18O]-2 5.607e-24 3.928e-24 -23.251 -23.406 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -70.036 -70.035 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -73.037 -73.036 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.60 -17.46 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.12 -30.98 -2.86 [14C]H4
|
|
[14C]O2(g) -17.01 -18.48 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.75 -73.04 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.64 -15.50 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.22 -12.37 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.74 -67.64 -2.89 O2
|
|
O[18O](g) -67.44 -70.34 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 9.39e-22 9.39e-22 1.88e-18
|
|
Ca[14C]O[18O]2(s) 1.93e-24 1.93e-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 -1.3935 permil
|
|
R(14C) 3.08053e-16 0.026197 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) 3.03656e-16 0.025824 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 0.085435 permil
|
|
R(14C) HCO3- 3.08963e-16 0.026275 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 3.08077e-16 0.0262 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5401 permil
|
|
R(14C) CH4(aq) 3.03656e-16 0.025824 pmc
|
|
R(18O) Calcite 2.05265e-03 23.663 permil
|
|
R(13C) Calcite 1.12033e-02 2.0663 permil
|
|
R(14C) Calcite 3.10188e-16 0.026379 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 -1.6682e-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 7.1054e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.799e-18 1.794e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.364 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.523e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.531e-16
|
|
CH4 2.531e-16 2.535e-16 -15.597 -15.596 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.009e-13
|
|
H2 4.005e-13 4.011e-13 -12.397 -12.397 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.589 -67.588 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.988 -69.987 0.001 (0)
|
|
[13C](-4) 2.806e-18
|
|
[13C]H4 2.806e-18 2.810e-18 -17.552 -17.551 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 7.686e-32
|
|
[14C]H4 7.686e-32 7.699e-32 -31.114 -31.114 0.001 (0)
|
|
[14C](4) 1.799e-18
|
|
H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0)
|
|
[14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0)
|
|
CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0)
|
|
H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0)
|
|
H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0)
|
|
H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0)
|
|
Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0)
|
|
[14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0)
|
|
[14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0)
|
|
H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0)
|
|
H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0)
|
|
[14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.988 -69.987 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.989 -72.988 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.69 -17.55 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.25 -31.11 -2.86 [14C]H4
|
|
[14C]O2(g) -17.05 -18.52 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.70 -72.99 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.74 -15.60 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.25 -12.40 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.70 -67.59 -2.89 O2
|
|
O[18O](g) -67.40 -70.29 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 8.65e-22 8.65e-22 1.73e-18
|
|
Ca[14C]O[18O]2(s) 1.78e-24 1.77e-24 3.55e-21
|
|
Ca[14C][18O]3(s) 1.21e-27 2.15e-28 2.43e-24
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99521e-03 -4.9824 permil
|
|
R(13C) 1.11646e-02 -1.3931 permil
|
|
R(14C) 2.83787e-16 0.024134 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) 2.79737e-16 0.023789 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 0.085877 permil
|
|
R(14C) HCO3- 2.84625e-16 0.024205 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 2.83809e-16 0.024136 pmc
|
|
R(13C) CH4(aq) 1.10847e-02 -8.5397 permil
|
|
R(14C) CH4(aq) 2.79737e-16 0.023789 pmc
|
|
R(18O) Calcite 2.05265e-03 23.663 permil
|
|
R(13C) Calcite 1.12033e-02 2.0667 permil
|
|
R(14C) Calcite 2.85754e-16 0.024301 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 -1.5543e-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 -1.7341e-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 1.3323e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.520e-05 6.501e-05
|
|
[14C] 1.657e-18 1.652e-18
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = -2.358 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -1.526e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 2.234e-16
|
|
CH4 2.234e-16 2.238e-16 -15.651 -15.650 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.763e-13
|
|
H2 3.881e-13 3.888e-13 -12.411 -12.410 0.001 (0)
|
|
O(0) 0.000e+00
|
|
O2 0.000e+00 0.000e+00 -67.562 -67.561 0.001 (0)
|
|
O[18O] 0.000e+00 0.000e+00 -69.961 -69.960 0.001 (0)
|
|
[13C](-4) 2.476e-18
|
|
[13C]H4 2.476e-18 2.480e-18 -17.606 -17.606 0.001 (0)
|
|
[13C](4) 6.520e-05
|
|
H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0)
|
|
[13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0)
|
|
CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0)
|
|
H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0)
|
|
[13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0)
|
|
[13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0)
|
|
H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0)
|
|
[14C](-4) 6.249e-32
|
|
[14C]H4 6.249e-32 6.259e-32 -31.204 -31.203 0.001 (0)
|
|
[14C](4) 1.657e-18
|
|
H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0)
|
|
[14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0)
|
|
CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0)
|
|
H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0)
|
|
H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0)
|
|
H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0)
|
|
Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0)
|
|
[14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0)
|
|
[14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0)
|
|
H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0)
|
|
H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0)
|
|
[14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 0.000e+00
|
|
O[18O] 0.000e+00 0.000e+00 -69.961 -69.960 0.001 (0)
|
|
[18O]2 0.000e+00 0.000e+00 -72.962 -72.961 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -14.75 -17.61 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2
|
|
[14C]H4(g) -28.34 -31.20 -2.86 [14C]H4
|
|
[14C]O2(g) -17.09 -18.55 -1.47 [14C]O2
|
|
[14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O]
|
|
[18O]2(g) -70.67 -72.96 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -12.79 -15.65 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -9.26 -12.41 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -64.67 -67.56 -2.89 O2
|
|
O[18O](g) -67.37 -70.26 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
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) = 1.280e-18
|
|
Total CO2 (mol/kg) = 3.444e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.280e-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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 (0)
|
|
OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0)
|
|
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000 (0)
|
|
C(4) 3.444e-03
|
|
CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000 (0)
|
|
HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003 (0)
|
|
H(0) 2.144e-32
|
|
H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000 (0)
|
|
O(0) 7.256e-29
|
|
O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000 (0)
|
|
|
|
------------------------------Saturation indices-------------------------------
|
|
|
|
Phase SI log IAP log K(298 K, 1 atm)
|
|
|
|
CH4(g) -90.50 -93.36 -2.86 CH4
|
|
CO2(g) -1.00 -2.47 -1.47 CO2
|
|
H2(g) -28.82 -31.97 -3.15 H2
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -25.55 -28.44 -2.89 O2
|
|
|
|
|
|
------------------
|
|
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.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99517e-03 -5.0035 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
|
|
|
|
--------------------------------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 -2.2153e-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 -9.7744e-10 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
|
|
|
|
C 3.912e-03 3.901e-03
|
|
Ca 5.014e-04 5.000e-04
|
|
[13C] 4.280e-05 4.267e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 5.863 Charge balance
|
|
pe = 12.093 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) = -2.158e-18
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 10
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540414e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 (0)
|
|
OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -121.787 -121.787 0.000 (0)
|
|
C(4) 3.912e-03
|
|
CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0)
|
|
HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0)
|
|
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0)
|
|
CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0)
|
|
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0)
|
|
CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0)
|
|
C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0)
|
|
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
Ca 5.014e-04
|
|
Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0)
|
|
CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0)
|
|
CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0)
|
|
CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0)
|
|
CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0)
|
|
H(0) 1.738e-39
|
|
H2 8.692e-40 8.695e-40 -39.061 -39.061 0.000 (0)
|
|
O(0) 1.102e-14
|
|
O2 5.490e-15 5.492e-15 -14.260 -14.260 0.000 (0)
|
|
O[18O] 2.191e-17 2.191e-17 -16.659 -16.659 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -123.749 -123.749 0.000 (0)
|
|
[13C](4) 4.280e-05
|
|
[13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0)
|
|
H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0)
|
|
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0)
|
|
CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0)
|
|
H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0)
|
|
[13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0)
|
|
Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0)
|
|
[13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000 (0)
|
|
CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0)
|
|
H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -133.773 -133.773 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
[14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0)
|
|
H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0)
|
|
[14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0)
|
|
CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0)
|
|
H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0)
|
|
[14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0)
|
|
Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0)
|
|
[14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0)
|
|
CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0)
|
|
H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0)
|
|
HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0)
|
|
[13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0)
|
|
[18O](0) 2.195e-17
|
|
O[18O] 2.191e-17 2.191e-17 -16.659 -16.659 0.000 (0)
|
|
[18O]2 2.185e-20 2.186e-20 -19.660 -19.660 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -120.89 -123.75 -2.86 [13C]H4
|
|
[13C]O2(g) -3.03 -4.50 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2
|
|
[14C]H4(g) -130.91 -133.77 -2.86 [14C]H4
|
|
[14C]O2(g) -13.05 -14.52 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.37 -19.66 -2.29 [18O]2
|
|
C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2
|
|
Calcite -2.39 -10.87 -8.48 CaCO3
|
|
CH4(g) -118.93 -121.79 -2.86 CH4
|
|
CO2(g) -1.07 -2.54 -1.47 CO2
|
|
CO[18O](g) -3.45 -5.24 -1.79 CO[18O]
|
|
H2(g) -35.91 -39.06 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.37 -14.26 -2.89 O2
|
|
O[18O](g) -14.07 -16.96 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 2.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.2877e-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 -2.0867e-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
|
|
|
|
C 4.408e-03 4.396e-03
|
|
Ca 1.003e-03 1.000e-03
|
|
[13C] 4.835e-05 4.821e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.235 Charge balance
|
|
pe = 11.818 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) = -7.744e-16
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540564e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 (0)
|
|
OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.649 -122.648 0.000 (0)
|
|
C(4) 4.408e-03
|
|
CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0)
|
|
HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0)
|
|
CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0)
|
|
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0)
|
|
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0)
|
|
CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0)
|
|
CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0)
|
|
HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0)
|
|
Ca 1.003e-03
|
|
Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0)
|
|
CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0)
|
|
CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0)
|
|
CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0)
|
|
CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0)
|
|
Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0)
|
|
CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0)
|
|
H(0) 1.109e-39
|
|
H2 5.544e-40 5.548e-40 -39.256 -39.256 0.000 (0)
|
|
O(0) 2.707e-14
|
|
O2 1.348e-14 1.349e-14 -13.870 -13.870 0.000 (0)
|
|
O[18O] 5.380e-17 5.383e-17 -16.269 -16.269 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.610 -124.610 0.000 (0)
|
|
[13C](4) 4.835e-05
|
|
[13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0)
|
|
H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0)
|
|
CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0)
|
|
[13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0)
|
|
H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0)
|
|
Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0)
|
|
[13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0)
|
|
CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0)
|
|
[13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0)
|
|
H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -134.688 -134.688 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
[14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0)
|
|
H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0)
|
|
CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0)
|
|
[14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0)
|
|
H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0)
|
|
Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0)
|
|
[14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0)
|
|
CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0)
|
|
[14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0)
|
|
H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0)
|
|
HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0)
|
|
[18O](0) 5.390e-17
|
|
O[18O] 5.380e-17 5.383e-17 -16.269 -16.269 0.000 (0)
|
|
[18O]2 5.367e-20 5.370e-20 -19.270 -19.270 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.75 -124.61 -2.86 [13C]H4
|
|
[13C]O2(g) -3.11 -4.58 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2
|
|
[14C]H4(g) -131.83 -134.69 -2.86 [14C]H4
|
|
[14C]O2(g) -13.19 -14.66 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.98 -19.27 -2.29 [18O]2
|
|
C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2
|
|
Calcite -1.46 -9.94 -8.48 CaCO3
|
|
CH4(g) -119.79 -122.65 -2.86 CH4
|
|
CO2(g) -1.15 -2.62 -1.47 CO2
|
|
CO[18O](g) -3.53 -5.32 -1.79 CO[18O]
|
|
H2(g) -36.11 -39.26 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.98 -13.87 -2.89 O2
|
|
O[18O](g) -13.68 -16.57 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 3.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99517e-03 -5.0002 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
|
|
|
|
--------------------------------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 -2.2584e-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 -2.3024e-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
|
|
|
|
C 4.904e-03 4.890e-03
|
|
Ca 1.504e-03 1.500e-03
|
|
[13C] 5.391e-05 5.375e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.105e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.503 Charge balance
|
|
pe = 11.590 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) = -1.933e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540714e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 (0)
|
|
OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.066 -123.065 0.000 (0)
|
|
C(4) 4.904e-03
|
|
HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0)
|
|
CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0)
|
|
CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0)
|
|
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0)
|
|
HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0)
|
|
CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0)
|
|
CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0)
|
|
C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0)
|
|
Ca 1.504e-03
|
|
Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.122 (0)
|
|
CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0)
|
|
CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0)
|
|
CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0)
|
|
CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0)
|
|
Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0)
|
|
CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0)
|
|
H(0) 9.230e-40
|
|
H2 4.615e-40 4.620e-40 -39.336 -39.335 0.000 (0)
|
|
O(0) 3.903e-14
|
|
O2 1.944e-14 1.946e-14 -13.711 -13.711 0.000 (0)
|
|
O[18O] 7.755e-17 7.763e-17 -16.110 -16.110 0.000 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.027 -125.027 0.000 (0)
|
|
[13C](4) 5.391e-05
|
|
H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0)
|
|
[13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0)
|
|
CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0)
|
|
[13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0)
|
|
H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0)
|
|
Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0)
|
|
[13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0)
|
|
CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0)
|
|
H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0)
|
|
[13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.152 -135.152 0.000 (0)
|
|
[14C](4) 4.061e-15
|
|
H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0)
|
|
[14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0)
|
|
CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0)
|
|
[14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0)
|
|
H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0)
|
|
Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0)
|
|
[14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0)
|
|
CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0)
|
|
H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0)
|
|
[14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0)
|
|
HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0)
|
|
[18O](0) 7.771e-17
|
|
O[18O] 7.755e-17 7.763e-17 -16.110 -16.110 0.000 (0)
|
|
[18O]2 7.737e-20 7.745e-20 -19.111 -19.111 0.000 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.17 -125.03 -2.86 [13C]H4
|
|
[13C]O2(g) -3.21 -4.68 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.29 -135.15 -2.86 [14C]H4
|
|
[14C]O2(g) -13.33 -14.80 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.82 -19.11 -2.29 [18O]2
|
|
C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2
|
|
Calcite -0.87 -9.35 -8.48 CaCO3
|
|
CH4(g) -120.21 -123.07 -2.86 CH4
|
|
CO2(g) -1.25 -2.72 -1.47 CO2
|
|
CO[18O](g) -3.63 -5.42 -1.79 CO[18O]
|
|
H2(g) -36.19 -39.34 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.82 -13.71 -2.89 O2
|
|
O[18O](g) -13.52 -16.41 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 4.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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(18O) O2(aq) 1.99518e-03 -4.9985 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
|
|
|
|
--------------------------------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 -2.2625e-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 -1.5222e-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
|
|
|
|
C 5.400e-03 5.384e-03
|
|
Ca 2.006e-03 2.000e-03
|
|
[13C] 5.947e-05 5.929e-05
|
|
[14C] 4.061e-15 4.049e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.750 Charge balance
|
|
pe = 11.282 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) = -3.458e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540863e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 (0)
|
|
OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -122.698 -122.698 0.001 (0)
|
|
C(4) 5.400e-03
|
|
HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0)
|
|
CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0)
|
|
CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0)
|
|
HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0)
|
|
CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0)
|
|
CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0)
|
|
CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0)
|
|
CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0)
|
|
C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001 (0)
|
|
Ca 2.006e-03
|
|
Ca+2 1.933e-03 1.407e-03 -2.714 -2.852 -0.138 (0)
|
|
CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0)
|
|
CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0)
|
|
CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0)
|
|
CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0)
|
|
H(0) 1.228e-39
|
|
H2 6.138e-40 6.147e-40 -39.212 -39.211 0.001 (0)
|
|
O(0) 2.204e-14
|
|
O2 1.097e-14 1.099e-14 -13.960 -13.959 0.001 (0)
|
|
O[18O] 4.379e-17 4.385e-17 -16.359 -16.358 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -124.659 -124.659 0.001 (0)
|
|
[13C](4) 5.947e-05
|
|
H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0)
|
|
[13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0)
|
|
CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0)
|
|
H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0)
|
|
[13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0)
|
|
Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0)
|
|
[13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0)
|
|
CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0)
|
|
H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0)
|
|
Ca[13C]O2[18O] 1.462e-10 1.464e-10 -9.835 -9.835 0.001 (0)
|
|
[13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0)
|
|
[13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -134.827 -134.827 0.001 (0)
|
|
[14C](4) 4.061e-15
|
|
H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0)
|
|
[14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0)
|
|
CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0)
|
|
H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0)
|
|
[14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0)
|
|
Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0)
|
|
[14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0)
|
|
CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0)
|
|
H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0)
|
|
Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0)
|
|
[14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0)
|
|
[14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0)
|
|
CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0)
|
|
CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0)
|
|
[18O](0) 4.388e-17
|
|
O[18O] 4.379e-17 4.385e-17 -16.359 -16.358 0.001 (0)
|
|
[18O]2 4.369e-20 4.375e-20 -19.360 -19.359 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -121.80 -124.66 -2.86 [13C]H4
|
|
[13C]O2(g) -3.34 -4.81 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2
|
|
[14C]H4(g) -131.97 -134.83 -2.86 [14C]H4
|
|
[14C]O2(g) -13.50 -14.97 -1.47 [14C]O2
|
|
[14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O]
|
|
[18O]2(g) -17.07 -19.36 -2.29 [18O]2
|
|
C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2
|
|
Calcite -0.40 -8.88 -8.48 CaCO3
|
|
CH4(g) -119.84 -122.70 -2.86 CH4
|
|
CO2(g) -1.38 -2.84 -1.47 CO2
|
|
CO[18O](g) -3.76 -5.54 -1.79 CO[18O]
|
|
H2(g) -36.06 -39.21 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -11.07 -13.96 -2.89 O2
|
|
O[18O](g) -13.77 -16.66 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 5.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 5.60e-05
|
|
Calcite 5.50e-05 5.50e-05 9.83e-01
|
|
CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03
|
|
CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05
|
|
CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09
|
|
Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02
|
|
Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05
|
|
Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07
|
|
Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11
|
|
Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13
|
|
Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15
|
|
Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18
|
|
Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99518e-03 -4.9955 permil
|
|
R(13C) 1.10276e-02 -13.647 permil
|
|
R(14C) 6.88762e-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(18O) O2(aq) 1.99518e-03 -4.997 permil
|
|
R(13C) CO2(aq) 1.09487e-02 -20.706 permil
|
|
R(14C) CO2(aq) 6.78931e-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 -12.187 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(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10658e-02 -10.23 permil
|
|
R(14C) Calcite 6.93535e-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 O2(aq)/H2O(l) 1 -2.268e-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 -1.7106e-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
|
|
|
|
C 5.841e-03 5.824e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.441e-05 6.422e-05
|
|
[14C] 4.023e-15 4.011e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.133 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 4.902e-03
|
|
Total CO2 (mol/kg) = 5.841e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -1.717e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.573 -123.573 0.001 (0)
|
|
C(4) 5.841e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.118e-40
|
|
H2 4.059e-40 4.065e-40 -39.392 -39.391 0.001 (0)
|
|
O(0) 5.036e-14
|
|
O2 2.508e-14 2.512e-14 -13.601 -13.600 0.001 (0)
|
|
O[18O] 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.534 -125.533 0.001 (0)
|
|
[13C](4) 6.441e-05
|
|
H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0)
|
|
[13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0)
|
|
CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0)
|
|
H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0)
|
|
Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0)
|
|
[13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0)
|
|
[13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.741 -135.741 0.001 (0)
|
|
[14C](4) 4.023e-15
|
|
H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0)
|
|
[14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0)
|
|
CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0)
|
|
H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0)
|
|
Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0)
|
|
[14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0)
|
|
[14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0)
|
|
H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0)
|
|
[14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.003e-16
|
|
O[18O] 1.001e-16 1.002e-16 -16.000 -15.999 0.001 (0)
|
|
[18O]2 9.983e-20 1.000e-19 -19.001 -19.000 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.67 -125.53 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.88 -135.74 -2.86 [14C]H4
|
|
[14C]O2(g) -13.70 -15.17 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.71 -19.00 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.71 -123.57 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.24 -39.39 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.71 -13.60 -2.89 O2
|
|
O[18O](g) -13.41 -16.30 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 6.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 6.05e-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) 7.65e-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) 3.49e-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(18O) O2(aq) 1.99518e-03 -4.9969 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 6.35036e-13 54.005 pmc
|
|
R(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10765e-02 -9.2726 permil
|
|
R(14C) Calcite 6.39388e-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 O2(aq)/H2O(l) 1 -2.263e-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 -1.705e-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
|
|
|
|
C 5.841e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.447e-05 6.428e-05
|
|
[14C] 3.709e-15 3.698e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.133 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-03
|
|
Mass of water (kg) = 9.971e-01
|
|
Total alkalinity (eq/kg) = 4.902e-03
|
|
Total CO2 (mol/kg) = 5.841e-03
|
|
Temperature (deg C) = 25.00
|
|
Electrical balance (eq) = -2.608e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 6
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.578 -123.577 0.001 (0)
|
|
C(4) 5.841e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 8.096e-40
|
|
H2 4.048e-40 4.055e-40 -39.393 -39.392 0.001 (0)
|
|
O(0) 5.063e-14
|
|
O2 2.521e-14 2.526e-14 -13.598 -13.598 0.001 (0)
|
|
O[18O] 1.006e-16 1.008e-16 -15.997 -15.997 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.538 -125.537 0.001 (0)
|
|
[13C](4) 6.447e-05
|
|
H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0)
|
|
[13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0)
|
|
H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0)
|
|
Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0)
|
|
[13C]O3-2 3.092e-08 2.166e-08 -7.510 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0)
|
|
[13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.781 -135.781 0.001 (0)
|
|
[14C](4) 3.709e-15
|
|
H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0)
|
|
[14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0)
|
|
CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0)
|
|
H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0)
|
|
H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0)
|
|
H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0)
|
|
Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0)
|
|
[14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0)
|
|
[14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0)
|
|
H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0)
|
|
H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0)
|
|
[14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.008e-16
|
|
O[18O] 1.006e-16 1.008e-16 -15.997 -15.997 0.001 (0)
|
|
[18O]2 1.004e-19 1.005e-19 -18.998 -18.998 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.68 -125.54 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2
|
|
[14C]H4(g) -132.92 -135.78 -2.86 [14C]H4
|
|
[14C]O2(g) -13.74 -15.20 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.71 -19.00 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.72 -123.58 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.24 -39.39 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.71 -13.60 -2.89 O2
|
|
O[18O](g) -13.41 -16.30 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 7.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 5.32e-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) 5.89002e-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(18O) O2(aq) 1.99518e-03 -4.9968 permil
|
|
R(13C) CO2(aq) 1.09684e-02 -18.949 permil
|
|
R(14C) CO2(aq) 5.80595e-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- 5.90741e-13 50.238 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9968 permil
|
|
R(13C) CO3-2 1.10479e-02 -11.834 permil
|
|
R(14C) CO3-2 5.89047e-13 50.094 pmc
|
|
R(18O) Calcite 2.05262e-03 23.649 permil
|
|
R(13C) Calcite 1.10857e-02 -8.4535 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 O2(aq)/H2O(l) 1 -2.2664e-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 -1.5961e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.452e-05 6.433e-05
|
|
[14C] 3.440e-15 3.430e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.146 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.594e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 8
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.678 -123.677 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.642e-40
|
|
H2 3.821e-40 3.827e-40 -39.418 -39.417 0.001 (0)
|
|
O(0) 5.681e-14
|
|
O2 2.829e-14 2.834e-14 -13.548 -13.548 0.001 (0)
|
|
O[18O] 1.129e-16 1.131e-16 -15.947 -15.947 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.638 -125.637 0.001 (0)
|
|
[13C](4) 6.452e-05
|
|
H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0)
|
|
[13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0)
|
|
[13C]O[18O] 4.542e-08 4.550e-08 -7.343 -7.342 0.001 (0)
|
|
[13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001 (0)
|
|
H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -135.914 -135.914 0.001 (0)
|
|
[14C](4) 3.440e-15
|
|
H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0)
|
|
[14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0)
|
|
CaH[14C]O3+ 5.868e-17 5.383e-17 -16.232 -16.269 -0.037 (0)
|
|
H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0)
|
|
H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0)
|
|
H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0)
|
|
Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001 (0)
|
|
[14C]O[18O] 2.404e-18 2.408e-18 -17.619 -17.618 0.001 (0)
|
|
[14C]O3-2 1.650e-18 1.156e-18 -17.782 -17.937 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001 (0)
|
|
H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0)
|
|
H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0)
|
|
[14C]O2[18O]-2 9.877e-21 6.920e-21 -20.005 -20.160 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.131e-16
|
|
O[18O] 1.129e-16 1.131e-16 -15.947 -15.947 0.001 (0)
|
|
[18O]2 1.126e-19 1.128e-19 -18.948 -18.948 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.78 -125.64 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.05 -135.91 -2.86 [14C]H4
|
|
[14C]O2(g) -13.77 -15.24 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.66 -18.95 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.82 -123.68 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.27 -39.42 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.66 -13.55 -2.89 O2
|
|
O[18O](g) -13.36 -16.25 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 8.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.04e-07 3.36e-08 6.71e-05
|
|
Ca[13C]O[18O]2(s) 2.14e-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) 5.49227e-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(18O) O2(aq) 1.99518e-03 -4.9966 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 -9.7061 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(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.10936e-02 -7.7446 permil
|
|
R(14C) Calcite 5.53033e-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 O2(aq)/H2O(l) 1 -2.2768e-09 0
|
|
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 -1.7648e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.457e-05 6.438e-05
|
|
[14C] 3.208e-15 3.198e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.156 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.573e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.757 -123.757 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.302e-40
|
|
H2 3.651e-40 3.657e-40 -39.438 -39.437 0.001 (0)
|
|
O(0) 6.224e-14
|
|
O2 3.099e-14 3.105e-14 -13.509 -13.508 0.001 (0)
|
|
O[18O] 1.237e-16 1.239e-16 -15.908 -15.907 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.717 -125.716 0.001 (0)
|
|
[13C](4) 6.457e-05
|
|
H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0)
|
|
[13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.545e-08 4.553e-08 -7.342 -7.342 0.001 (0)
|
|
[13C]O3-2 3.097e-08 2.170e-08 -7.509 -7.664 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.024 -136.023 0.001 (0)
|
|
[14C](4) 3.208e-15
|
|
H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0)
|
|
[14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0)
|
|
CaH[14C]O3+ 5.472e-17 5.019e-17 -16.262 -16.299 -0.037 (0)
|
|
H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0)
|
|
H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0)
|
|
H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0)
|
|
Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001 (0)
|
|
[14C]O[18O] 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0)
|
|
[14C]O3-2 1.539e-18 1.078e-18 -17.813 -17.967 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001 (0)
|
|
H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0)
|
|
H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0)
|
|
[14C]O2[18O]-2 9.210e-21 6.452e-21 -20.036 -20.190 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.239e-16
|
|
O[18O] 1.237e-16 1.239e-16 -15.908 -15.907 0.001 (0)
|
|
[18O]2 1.234e-19 1.236e-19 -18.909 -18.908 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.86 -125.72 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.16 -136.02 -2.86 [14C]H4
|
|
[14C]O2(g) -13.80 -15.27 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.62 -18.91 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.90 -123.76 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.29 -39.44 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.62 -13.51 -2.89 O2
|
|
O[18O](g) -13.32 -16.21 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 9.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 9.05e-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 -10.553 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(18O) O2(aq) 1.99518e-03 -4.9965 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 -9.0879 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(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11005e-02 -7.1253 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 O2(aq)/H2O(l) 1 -2.2332e-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 -1.5027e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.461e-05 6.442e-05
|
|
[14C] 3.005e-15 2.996e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.154 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.574e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.740 -123.739 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 7.375e-40
|
|
H2 3.688e-40 3.694e-40 -39.433 -39.433 0.001 (0)
|
|
O(0) 6.100e-14
|
|
O2 3.038e-14 3.043e-14 -13.517 -13.517 0.001 (0)
|
|
O[18O] 1.212e-16 1.214e-16 -15.916 -15.916 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.699 -125.698 0.001 (0)
|
|
[13C](4) 6.461e-05
|
|
H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0)
|
|
[13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0)
|
|
H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0)
|
|
Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.548e-08 4.556e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.099e-08 2.171e-08 -7.509 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0)
|
|
[13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.035 -136.034 0.001 (0)
|
|
[14C](4) 3.005e-15
|
|
H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0)
|
|
[14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0)
|
|
CaH[14C]O3+ 5.126e-17 4.702e-17 -16.290 -16.328 -0.037 (0)
|
|
H[14C]O2[18O]- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0)
|
|
H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0)
|
|
H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0)
|
|
Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001 (0)
|
|
[14C]O[18O] 2.100e-18 2.104e-18 -17.678 -17.677 0.001 (0)
|
|
[14C]O3-2 1.441e-18 1.010e-18 -17.841 -17.996 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001 (0)
|
|
H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0)
|
|
H[14C][18O]2O- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0)
|
|
[14C]O2[18O]-2 8.628e-21 6.044e-21 -20.064 -20.219 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.215e-16
|
|
O[18O] 1.212e-16 1.214e-16 -15.916 -15.916 0.001 (0)
|
|
[18O]2 1.209e-19 1.211e-19 -18.917 -18.917 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.84 -125.70 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.17 -136.03 -2.86 [14C]H4
|
|
[14C]O2(g) -13.83 -15.30 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.63 -18.92 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.88 -123.74 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.28 -39.43 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.62 -13.52 -2.89 O2
|
|
O[18O](g) -13.32 -16.22 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 10.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -10.009 permil
|
|
R(14C) 4.83875e-13 41.15 pmc
|
|
R(18O) H2O(l) 1.99518e-03 -4.9963 permil
|
|
R(18O) OH- 1.92122e-03 -41.883 permil
|
|
R(18O) H3O+ 2.04132e-03 18.011 permil
|
|
R(18O) O2(aq) 1.99518e-03 -4.9963 permil
|
|
R(13C) CO2(aq) 1.09891e-02 -17.094 permil
|
|
R(14C) CO2(aq) 4.76969e-13 40.562 pmc
|
|
R(18O) CO2(aq) 2.07915e-03 36.877 permil
|
|
R(18O) HCO3- 1.99518e-03 -4.9963 permil
|
|
R(13C) HCO3- 1.10847e-02 -8.5432 permil
|
|
R(14C) HCO3- 4.85304e-13 41.271 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9963 permil
|
|
R(13C) CO3-2 1.10688e-02 -9.966 permil
|
|
R(14C) CO3-2 4.83913e-13 41.153 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11066e-02 -6.5794 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 O2(aq)/H2O(l) 1 -2.2321e-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 -1.6459e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.464e-05 6.445e-05
|
|
[14C] 2.826e-15 2.818e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.169 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.580e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.861 -123.860 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.878e-40
|
|
H2 3.439e-40 3.445e-40 -39.464 -39.463 0.001 (0)
|
|
O(0) 7.015e-14
|
|
O2 3.493e-14 3.499e-14 -13.457 -13.456 0.001 (0)
|
|
O[18O] 1.394e-16 1.396e-16 -15.856 -15.855 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.820 -125.820 0.001 (0)
|
|
[13C](4) 6.464e-05
|
|
H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0)
|
|
[13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0)
|
|
H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.551e-08 4.558e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.101e-08 2.172e-08 -7.509 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.183 -136.182 0.001 (0)
|
|
[14C](4) 2.826e-15
|
|
H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0)
|
|
[14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0)
|
|
CaH[14C]O3+ 4.821e-17 4.422e-17 -16.317 -16.354 -0.037 (0)
|
|
H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0)
|
|
H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0)
|
|
H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0)
|
|
Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001 (0)
|
|
[14C]O[18O] 1.975e-18 1.978e-18 -17.704 -17.704 0.001 (0)
|
|
[14C]O3-2 1.356e-18 9.497e-19 -17.868 -18.022 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001 (0)
|
|
H[14C]O[18O]2- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0)
|
|
H[14C][18O]2O- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0)
|
|
H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0)
|
|
[14C]O2[18O]-2 8.114e-21 5.684e-21 -20.091 -20.245 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.397e-16
|
|
O[18O] 1.394e-16 1.396e-16 -15.856 -15.855 0.001 (0)
|
|
[18O]2 1.391e-19 1.393e-19 -18.857 -18.856 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.96 -125.82 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.32 -136.18 -2.86 [14C]H4
|
|
[14C]O2(g) -13.85 -15.32 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.57 -18.86 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.00 -123.86 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.31 -39.46 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.56 -13.46 -2.89 O2
|
|
O[18O](g) -13.26 -16.16 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 11.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -9.5264 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(18O) O2(aq) 1.99518e-03 -4.9962 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 -8.0594 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 -9.4829 permil
|
|
R(14C) CO3-2 4.56739e-13 38.842 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11121e-02 -6.0947 permil
|
|
R(14C) Calcite 4.59869e-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 O2(aq)/H2O(l) 1 -2.2455e-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 -1.812e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.467e-05 6.448e-05
|
|
[14C] 2.667e-15 2.660e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.173 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.581e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.899 -123.898 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.731e-40
|
|
H2 3.365e-40 3.371e-40 -39.473 -39.472 0.001 (0)
|
|
O(0) 7.325e-14
|
|
O2 3.648e-14 3.654e-14 -13.438 -13.437 0.001 (0)
|
|
O[18O] 1.456e-16 1.458e-16 -15.837 -15.836 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.858 -125.857 0.001 (0)
|
|
[13C](4) 6.467e-05
|
|
H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0)
|
|
[13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0)
|
|
H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.245 -136.245 0.001 (0)
|
|
[14C](4) 2.667e-15
|
|
H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0)
|
|
[14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0)
|
|
CaH[14C]O3+ 4.550e-17 4.174e-17 -16.342 -16.379 -0.037 (0)
|
|
H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0)
|
|
H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0)
|
|
H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0)
|
|
Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001 (0)
|
|
[14C]O[18O] 1.864e-18 1.867e-18 -17.729 -17.729 0.001 (0)
|
|
[14C]O3-2 1.280e-18 8.964e-19 -17.893 -18.048 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0)
|
|
CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001 (0)
|
|
H[14C]O[18O]2- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0)
|
|
H[14C][18O]2O- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0)
|
|
[14C]O2[18O]-2 7.659e-21 5.365e-21 -20.116 -20.270 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.458e-16
|
|
O[18O] 1.456e-16 1.458e-16 -15.837 -15.836 0.001 (0)
|
|
[18O]2 1.452e-19 1.454e-19 -18.838 -18.837 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.00 -125.86 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.38 -136.24 -2.86 [14C]H4
|
|
[14C]O2(g) -13.88 -15.35 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.55 -18.84 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.04 -123.90 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.32 -39.47 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.54 -13.44 -2.89 O2
|
|
O[18O](g) -13.24 -16.14 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 12.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -9.0946 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(18O) O2(aq) 1.99518e-03 -4.9961 permil
|
|
R(13C) CO2(aq) 1.09992e-02 -16.186 permil
|
|
R(14C) CO2(aq) 4.26250e-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 -7.627 permil
|
|
R(14C) HCO3- 4.33699e-13 36.883 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9961 permil
|
|
R(13C) CO3-2 1.10790e-02 -9.0512 permil
|
|
R(14C) CO3-2 4.32455e-13 36.777 pmc
|
|
R(18O) Calcite 2.05262e-03 23.65 permil
|
|
R(13C) Calcite 1.11169e-02 -5.6615 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 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 -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 -1.6063e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.470e-05 6.451e-05
|
|
[14C] 2.525e-15 2.518e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.189 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.582e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.027 -124.026 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.252e-40
|
|
H2 3.126e-40 3.131e-40 -39.505 -39.504 0.001 (0)
|
|
O(0) 8.488e-14
|
|
O2 4.227e-14 4.234e-14 -13.374 -13.373 0.001 (0)
|
|
O[18O] 1.687e-16 1.690e-16 -15.773 -15.772 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.985 -125.985 0.001 (0)
|
|
[13C](4) 6.470e-05
|
|
H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0)
|
|
[13C]O[18O] 4.555e-08 4.562e-08 -7.342 -7.341 0.001 (0)
|
|
[13C]O3-2 3.104e-08 2.174e-08 -7.508 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.397 -136.396 0.001 (0)
|
|
[14C](4) 2.525e-15
|
|
H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0)
|
|
[14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0)
|
|
CaH[14C]O3+ 4.308e-17 3.952e-17 -16.366 -16.403 -0.037 (0)
|
|
H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0)
|
|
H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0)
|
|
H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0)
|
|
Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001 (0)
|
|
[14C]O[18O] 1.765e-18 1.768e-18 -17.753 -17.753 0.001 (0)
|
|
[14C]O3-2 1.211e-18 8.487e-19 -17.917 -18.071 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001 (0)
|
|
H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0)
|
|
H[14C][18O]2O- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0)
|
|
H[14C][18O]O[18O]- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0)
|
|
[14C]O2[18O]-2 7.251e-21 5.080e-21 -20.140 -20.294 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.690e-16
|
|
O[18O] 1.687e-16 1.690e-16 -15.773 -15.772 0.001 (0)
|
|
[18O]2 1.683e-19 1.686e-19 -18.774 -18.773 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.12 -125.98 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.54 -136.40 -2.86 [14C]H4
|
|
[14C]O2(g) -13.90 -15.37 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.48 -18.77 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.17 -124.03 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.35 -39.50 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.48 -13.37 -2.89 O2
|
|
O[18O](g) -13.18 -16.07 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 13.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.01e-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 -8.7063 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 -15.801 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 -7.2382 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 -8.6629 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 -5.2719 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 -2.2214e-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 -1.7197e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.473e-05 6.454e-05
|
|
[14C] 2.398e-15 2.391e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.187 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.577e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.011 -124.010 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.311e-40
|
|
H2 3.156e-40 3.161e-40 -39.501 -39.500 0.001 (0)
|
|
O(0) 8.331e-14
|
|
O2 4.149e-14 4.156e-14 -13.382 -13.381 0.001 (0)
|
|
O[18O] 1.656e-16 1.658e-16 -15.781 -15.780 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.969 -125.968 0.001 (0)
|
|
[13C](4) 6.473e-05
|
|
H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0)
|
|
CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.557e-08 4.564e-08 -7.341 -7.341 0.001 (0)
|
|
[13C]O3-2 3.105e-08 2.175e-08 -7.508 -7.663 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.403 -136.403 0.001 (0)
|
|
[14C](4) 2.398e-15
|
|
H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0)
|
|
[14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0)
|
|
CaH[14C]O3+ 4.090e-17 3.752e-17 -16.388 -16.426 -0.037 (0)
|
|
H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0)
|
|
H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0)
|
|
H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0)
|
|
Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0)
|
|
[14C]O[18O] 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0)
|
|
[14C]O3-2 1.150e-18 8.058e-19 -17.939 -18.094 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0)
|
|
CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001 (0)
|
|
H[14C]O[18O]2- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0)
|
|
H[14C][18O]2O- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0)
|
|
[14C]O2[18O]-2 6.885e-21 4.823e-21 -20.162 -20.317 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.659e-16
|
|
O[18O] 1.656e-16 1.658e-16 -15.781 -15.780 0.001 (0)
|
|
[18O]2 1.652e-19 1.654e-19 -18.782 -18.781 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.11 -125.97 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.54 -136.40 -2.86 [14C]H4
|
|
[14C]O2(g) -13.93 -15.39 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.49 -18.78 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.15 -124.01 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.35 -39.50 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.49 -13.38 -2.89 O2
|
|
O[18O](g) -13.19 -16.08 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 14.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -8.3553 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) 3.85281e-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 -6.8866 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 -8.3119 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 -4.9196 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 -2.2532e-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 -1.6641e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.475e-05 6.456e-05
|
|
[14C] 2.283e-15 2.276e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.166 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.580e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 8
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -123.841 -123.840 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.958e-40
|
|
H2 3.479e-40 3.485e-40 -39.459 -39.458 0.001 (0)
|
|
O(0) 6.854e-14
|
|
O2 3.413e-14 3.419e-14 -13.467 -13.466 0.001 (0)
|
|
O[18O] 1.362e-16 1.364e-16 -15.866 -15.865 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.799 -125.799 0.001 (0)
|
|
[13C](4) 6.475e-05
|
|
H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.255 -136.255 0.001 (0)
|
|
[14C](4) 2.283e-15
|
|
H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0)
|
|
[14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0)
|
|
CaH[14C]O3+ 3.894e-17 3.572e-17 -16.410 -16.447 -0.037 (0)
|
|
H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0)
|
|
H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0)
|
|
H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0)
|
|
Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001 (0)
|
|
[14C]O[18O] 1.595e-18 1.598e-18 -17.797 -17.796 0.001 (0)
|
|
[14C]O3-2 1.095e-18 7.671e-19 -17.961 -18.115 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001 (0)
|
|
H[14C]O[18O]2- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0)
|
|
H[14C][18O]2O- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0)
|
|
[14C]O2[18O]-2 6.554e-21 4.592e-21 -20.183 -20.338 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.365e-16
|
|
O[18O] 1.362e-16 1.364e-16 -15.866 -15.865 0.001 (0)
|
|
[18O]2 1.359e-19 1.361e-19 -18.867 -18.866 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -122.94 -125.80 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.39 -136.25 -2.86 [14C]H4
|
|
[14C]O2(g) -13.95 -15.42 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.58 -18.87 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -120.98 -123.84 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.31 -39.46 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.57 -13.47 -2.89 O2
|
|
O[18O](g) -13.27 -16.17 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 15.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.10904e-02 -8.0364 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 -6.5673 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 -7.993 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 -4.5996 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 -2.2711e-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 -1.8706e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.477e-05 6.458e-05
|
|
[14C] 2.178e-15 2.172e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.202 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.582e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.124 -124.123 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.912e-40
|
|
H2 2.956e-40 2.961e-40 -39.529 -39.529 0.001 (0)
|
|
O(0) 9.495e-14
|
|
O2 4.728e-14 4.736e-14 -13.325 -13.325 0.001 (0)
|
|
O[18O] 1.887e-16 1.890e-16 -15.724 -15.724 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.082 -126.082 0.001 (0)
|
|
[13C](4) 6.477e-05
|
|
H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0)
|
|
H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0)
|
|
Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.107e-08 2.177e-08 -7.508 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.559 -136.558 0.001 (0)
|
|
[14C](4) 2.178e-15
|
|
H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0)
|
|
[14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0)
|
|
CaH[14C]O3+ 3.715e-17 3.408e-17 -16.430 -16.467 -0.037 (0)
|
|
H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0)
|
|
H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0)
|
|
H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0)
|
|
Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001 (0)
|
|
[14C]O[18O] 1.522e-18 1.525e-18 -17.817 -17.817 0.001 (0)
|
|
[14C]O3-2 1.045e-18 7.319e-19 -17.981 -18.136 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001 (0)
|
|
H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0)
|
|
H[14C][18O]2O- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0)
|
|
H[14C][18O]O[18O]- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0)
|
|
[14C]O2[18O]-2 6.254e-21 4.381e-21 -20.204 -20.358 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.891e-16
|
|
O[18O] 1.887e-16 1.890e-16 -15.724 -15.724 0.001 (0)
|
|
[18O]2 1.882e-19 1.885e-19 -18.725 -18.725 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.22 -126.08 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.70 -136.56 -2.86 [14C]H4
|
|
[14C]O2(g) -13.97 -15.44 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.43 -18.72 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.26 -124.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.38 -39.53 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.43 -13.32 -2.89 O2
|
|
O[18O](g) -13.13 -16.02 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 16.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -7.7455 permil
|
|
R(14C) 3.56587e-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 -14.847 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 -6.2759 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 -7.702 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 -4.3077 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 -2.245e-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 -1.7041e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.479e-05 6.460e-05
|
|
[14C] 2.083e-15 2.076e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.221 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.598e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.279 -124.278 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.408e-40
|
|
H2 2.704e-40 2.709e-40 -39.568 -39.567 0.001 (0)
|
|
O(0) 1.134e-13
|
|
O2 5.649e-14 5.659e-14 -13.248 -13.247 0.001 (0)
|
|
O[18O] 2.254e-16 2.258e-16 -15.647 -15.646 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.237 -126.236 0.001 (0)
|
|
[13C](4) 6.479e-05
|
|
H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0)
|
|
[13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -136.733 -136.732 0.001 (0)
|
|
[14C](4) 2.083e-15
|
|
H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0)
|
|
[14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0)
|
|
CaH[14C]O3+ 3.552e-17 3.259e-17 -16.449 -16.487 -0.037 (0)
|
|
H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0)
|
|
H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0)
|
|
H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0)
|
|
Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001 (0)
|
|
[14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001 (0)
|
|
[14C]O3-2 9.990e-19 6.998e-19 -18.000 -18.155 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0)
|
|
CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001 (0)
|
|
H[14C]O[18O]2- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0)
|
|
H[14C][18O]2O- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0)
|
|
[14C]O2[18O]-2 5.980e-21 4.189e-21 -20.223 -20.378 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.259e-16
|
|
O[18O] 2.254e-16 2.258e-16 -15.647 -15.646 0.001 (0)
|
|
[18O]2 2.249e-19 2.253e-19 -18.648 -18.647 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.38 -126.24 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2
|
|
[14C]H4(g) -133.87 -136.73 -2.86 [14C]H4
|
|
[14C]O2(g) -13.99 -15.46 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.36 -18.65 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.42 -124.28 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.42 -39.57 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.35 -13.25 -2.89 O2
|
|
O[18O](g) -13.05 -15.95 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 17.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -7.4789 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 -6.0089 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 -7.4354 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 -4.0402 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 -2.2706e-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 -1.5424e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.481e-05 6.462e-05
|
|
[14C] 1.995e-15 1.989e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.253 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.591e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.537 -124.537 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.660e-40
|
|
H2 2.330e-40 2.334e-40 -39.633 -39.632 0.001 (0)
|
|
O(0) 1.528e-13
|
|
O2 7.610e-14 7.622e-14 -13.119 -13.118 0.001 (0)
|
|
O[18O] 3.037e-16 3.042e-16 -15.518 -15.517 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.495 -126.495 0.001 (0)
|
|
[13C](4) 6.481e-05
|
|
H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.010 -137.009 0.001 (0)
|
|
[14C](4) 1.995e-15
|
|
H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0)
|
|
[14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0)
|
|
CaH[14C]O3+ 3.403e-17 3.122e-17 -16.468 -16.506 -0.037 (0)
|
|
H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0)
|
|
H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0)
|
|
H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0)
|
|
Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0)
|
|
[14C]O[18O] 1.394e-18 1.397e-18 -17.856 -17.855 0.001 (0)
|
|
[14C]O3-2 9.570e-19 6.704e-19 -18.019 -18.174 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001 (0)
|
|
H[14C]O[18O]2- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0)
|
|
H[14C][18O]2O- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0)
|
|
[14C]O2[18O]-2 5.728e-21 4.013e-21 -20.242 -20.397 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.043e-16
|
|
O[18O] 3.037e-16 3.042e-16 -15.518 -15.517 0.001 (0)
|
|
[18O]2 3.029e-19 3.034e-19 -18.519 -18.518 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.63 -126.49 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.15 -137.01 -2.86 [14C]H4
|
|
[14C]O2(g) -14.01 -15.47 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.23 -18.52 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.68 -124.54 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.48 -39.63 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.23 -13.12 -2.89 O2
|
|
O[18O](g) -12.93 -15.82 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 18.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -7.2338 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 -14.339 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 -5.7634 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 -7.1903 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 -3.7942 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 -2.2873e-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 -1.7156e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.482e-05 6.463e-05
|
|
[14C] 1.915e-15 1.909e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.257 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.577e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.569 -124.568 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.577e-40
|
|
H2 2.289e-40 2.292e-40 -39.640 -39.640 0.001 (0)
|
|
O(0) 1.584e-13
|
|
O2 7.887e-14 7.900e-14 -13.103 -13.102 0.001 (0)
|
|
O[18O] 3.147e-16 3.153e-16 -15.502 -15.501 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.526 -126.526 0.001 (0)
|
|
[13C](4) 6.482e-05
|
|
H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.059 -137.058 0.001 (0)
|
|
[14C](4) 1.915e-15
|
|
H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0)
|
|
[14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0)
|
|
CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0)
|
|
H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0)
|
|
H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0)
|
|
H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0)
|
|
Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001 (0)
|
|
[14C]O[18O] 1.338e-18 1.340e-18 -17.873 -17.873 0.001 (0)
|
|
[14C]O3-2 9.185e-19 6.434e-19 -18.037 -18.192 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001 (0)
|
|
H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0)
|
|
H[14C][18O]2O- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0)
|
|
H[14C][18O]O[18O]- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0)
|
|
[14C]O2[18O]-2 5.497e-21 3.851e-21 -20.260 -20.414 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.154e-16
|
|
O[18O] 3.147e-16 3.153e-16 -15.502 -15.501 0.001 (0)
|
|
[18O]2 3.140e-19 3.145e-19 -18.503 -18.502 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.67 -126.53 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.20 -137.06 -2.86 [14C]H4
|
|
[14C]O2(g) -14.02 -15.49 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.21 -18.50 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.71 -124.57 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.49 -39.64 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.21 -13.10 -2.89 O2
|
|
O[18O](g) -12.91 -15.80 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 19.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.11019e-02 -7.0076 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 -5.537 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 -6.9641 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 -3.5673 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 -2.2612e-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 -1.7828e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.484e-05 6.465e-05
|
|
[14C] 1.840e-15 1.835e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.273 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.568e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.694 -124.693 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.259e-40
|
|
H2 2.130e-40 2.133e-40 -39.672 -39.671 0.001 (0)
|
|
O(0) 1.829e-13
|
|
O2 9.109e-14 9.124e-14 -13.041 -13.040 0.001 (0)
|
|
O[18O] 3.635e-16 3.641e-16 -15.440 -15.439 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.651 -126.651 0.001 (0)
|
|
[13C](4) 6.484e-05
|
|
H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.564e-08 4.572e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.110e-08 2.179e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001 (0)
|
|
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.201 -137.201 0.001 (0)
|
|
[14C](4) 1.840e-15
|
|
H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0)
|
|
[14C]O2 3.093e-16 3.099e-16 -15.510 -15.509 0.001 (0)
|
|
CaH[14C]O3+ 3.139e-17 2.880e-17 -16.503 -16.541 -0.037 (0)
|
|
H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0)
|
|
H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0)
|
|
H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0)
|
|
Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001 (0)
|
|
[14C]O[18O] 1.286e-18 1.288e-18 -17.891 -17.890 0.001 (0)
|
|
[14C]O3-2 8.829e-19 6.185e-19 -18.054 -18.209 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0)
|
|
Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001 (0)
|
|
H[14C]O[18O]2- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0)
|
|
H[14C][18O]2O- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0)
|
|
[14C]O2[18O]-2 5.284e-21 3.702e-21 -20.277 -20.432 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.642e-16
|
|
O[18O] 3.635e-16 3.641e-16 -15.440 -15.439 0.001 (0)
|
|
[18O]2 3.626e-19 3.632e-19 -18.441 -18.440 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.79 -126.65 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.34 -137.20 -2.86 [14C]H4
|
|
[14C]O2(g) -14.04 -15.51 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.15 -18.44 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.83 -124.69 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.52 -39.67 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.15 -13.04 -2.89 O2
|
|
O[18O](g) -12.85 -15.74 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 20.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -6.7983 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 -5.3273 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 -6.7548 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 -3.3572 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 -2.2264e-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 -1.75e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.485e-05 6.466e-05
|
|
[14C] 1.772e-15 1.767e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.282 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.564e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.764 -124.763 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.090e-40
|
|
H2 2.045e-40 2.048e-40 -39.689 -39.689 0.001 (0)
|
|
O(0) 1.984e-13
|
|
O2 9.879e-14 9.895e-14 -13.005 -13.005 0.001 (0)
|
|
O[18O] 3.942e-16 3.949e-16 -15.404 -15.404 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.722 -126.721 0.001 (0)
|
|
[13C](4) 6.485e-05
|
|
H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0)
|
|
[13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0)
|
|
[13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.288 -137.288 0.001 (0)
|
|
[14C](4) 1.772e-15
|
|
H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0)
|
|
[14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0)
|
|
CaH[14C]O3+ 3.022e-17 2.772e-17 -16.520 -16.557 -0.037 (0)
|
|
H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0)
|
|
H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0)
|
|
H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0)
|
|
Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0)
|
|
[14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0)
|
|
[14C]O3-2 8.499e-19 5.954e-19 -18.071 -18.225 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0)
|
|
CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001 (0)
|
|
H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0)
|
|
H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0)
|
|
[14C]O2[18O]-2 5.087e-21 3.564e-21 -20.294 -20.448 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.950e-16
|
|
O[18O] 3.942e-16 3.949e-16 -15.404 -15.404 0.001 (0)
|
|
[18O]2 3.933e-19 3.939e-19 -18.405 -18.405 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.86 -126.72 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.43 -137.29 -2.86 [14C]H4
|
|
[14C]O2(g) -14.06 -15.53 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.11 -18.40 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.90 -124.76 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.54 -39.69 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.11 -13.00 -2.89 O2
|
|
O[18O](g) -12.81 -15.70 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 21.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 8.82e-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 -6.604 permil
|
|
R(14C) 2.92472e-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 -5.1328 permil
|
|
R(14C) HCO3- 2.93335e-13 24.946 pmc
|
|
R(18O) CO3-2 1.99518e-03 -4.9948 permil
|
|
R(13C) CO3-2 1.11069e-02 -6.5605 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 -3.1623 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 -2.2832e-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 -1.7004e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.486e-05 6.467e-05
|
|
[14C] 1.708e-15 1.703e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.283 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.577e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.774 -124.773 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.068e-40
|
|
H2 2.034e-40 2.037e-40 -39.692 -39.691 0.001 (0)
|
|
O(0) 2.006e-13
|
|
O2 9.988e-14 1.000e-13 -13.001 -13.000 0.001 (0)
|
|
O[18O] 3.986e-16 3.992e-16 -15.400 -15.399 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.731 -126.731 0.001 (0)
|
|
[13C](4) 6.486e-05
|
|
H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.566e-08 4.574e-08 -7.340 -7.340 0.001 (0)
|
|
[13C]O3-2 3.111e-08 2.180e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.314 -137.313 0.001 (0)
|
|
[14C](4) 1.708e-15
|
|
H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0)
|
|
[14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0)
|
|
CaH[14C]O3+ 2.914e-17 2.673e-17 -16.536 -16.573 -0.037 (0)
|
|
H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0)
|
|
H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0)
|
|
H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0)
|
|
Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001 (0)
|
|
[14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0)
|
|
[14C]O3-2 8.194e-19 5.740e-19 -18.087 -18.241 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001 (0)
|
|
H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0)
|
|
H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0)
|
|
[14C]O2[18O]-2 4.904e-21 3.436e-21 -20.309 -20.464 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.994e-16
|
|
O[18O] 3.986e-16 3.992e-16 -15.400 -15.399 0.001 (0)
|
|
[18O]2 3.976e-19 3.983e-19 -18.401 -18.400 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.87 -126.73 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.45 -137.31 -2.86 [14C]H4
|
|
[14C]O2(g) -14.07 -15.54 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.11 -18.40 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.91 -124.77 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.54 -39.69 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.11 -13.00 -2.89 O2
|
|
O[18O](g) -12.81 -15.70 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 22.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -6.4232 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 -4.9517 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 -6.3797 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 -2.9809 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 -2.2349e-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 -1.714e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.487e-05 6.468e-05
|
|
[14C] 1.649e-15 1.644e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.287 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.573e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.810 -124.809 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.983e-40
|
|
H2 1.992e-40 1.995e-40 -39.701 -39.700 0.001 (0)
|
|
O(0) 2.092e-13
|
|
O2 1.042e-13 1.043e-13 -12.982 -12.982 0.001 (0)
|
|
O[18O] 4.157e-16 4.163e-16 -15.381 -15.381 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.768 -126.767 0.001 (0)
|
|
[13C](4) 6.487e-05
|
|
H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0)
|
|
[13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.366 -137.365 0.001 (0)
|
|
[14C](4) 1.649e-15
|
|
H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0)
|
|
[14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0)
|
|
CaH[14C]O3+ 2.812e-17 2.580e-17 -16.551 -16.588 -0.037 (0)
|
|
H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0)
|
|
H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0)
|
|
H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0)
|
|
Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001 (0)
|
|
[14C]O[18O] 1.152e-18 1.154e-18 -17.938 -17.938 0.001 (0)
|
|
[14C]O3-2 7.909e-19 5.541e-19 -18.102 -18.256 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0)
|
|
Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001 (0)
|
|
H[14C]O[18O]2- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0)
|
|
H[14C][18O]2O- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0)
|
|
[14C]O2[18O]-2 4.734e-21 3.316e-21 -20.325 -20.479 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.165e-16
|
|
O[18O] 4.157e-16 4.163e-16 -15.381 -15.381 0.001 (0)
|
|
[18O]2 4.147e-19 4.153e-19 -18.382 -18.382 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.91 -126.77 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.50 -137.36 -2.86 [14C]H4
|
|
[14C]O2(g) -14.09 -15.56 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.09 -18.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.95 -124.81 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.55 -39.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.09 -12.98 -2.89 O2
|
|
O[18O](g) -12.79 -15.68 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 23.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.11e-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 -6.2545 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 -4.7828 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 -6.211 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 -2.8116 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 -2.2439e-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 -1.7115e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.489e-05 6.470e-05
|
|
[14C] 1.593e-15 1.589e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.306 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.576e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.961 -124.960 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.653e-40
|
|
H2 1.826e-40 1.829e-40 -39.738 -39.738 0.001 (0)
|
|
O(0) 2.487e-13
|
|
O2 1.239e-13 1.241e-13 -12.907 -12.906 0.001 (0)
|
|
O[18O] 4.942e-16 4.950e-16 -15.306 -15.305 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.918 -126.917 0.001 (0)
|
|
[13C](4) 6.489e-05
|
|
H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001 (0)
|
|
[13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.531 -137.530 0.001 (0)
|
|
[14C](4) 1.593e-15
|
|
H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0)
|
|
[14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0)
|
|
CaH[14C]O3+ 2.718e-17 2.493e-17 -16.566 -16.603 -0.037 (0)
|
|
H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0)
|
|
H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0)
|
|
H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0)
|
|
Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001 (0)
|
|
[14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.953 0.001 (0)
|
|
[14C]O3-2 7.644e-19 5.355e-19 -18.117 -18.271 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001 (0)
|
|
H[14C]O[18O]2- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0)
|
|
H[14C][18O]2O- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0)
|
|
H[14C][18O]O[18O]- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0)
|
|
[14C]O2[18O]-2 4.575e-21 3.205e-21 -20.340 -20.494 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.952e-16
|
|
O[18O] 4.942e-16 4.950e-16 -15.306 -15.305 0.001 (0)
|
|
[18O]2 4.930e-19 4.938e-19 -18.307 -18.306 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.06 -126.92 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.67 -137.53 -2.86 [14C]H4
|
|
[14C]O2(g) -14.10 -15.57 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.10 -124.96 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.91 -2.89 O2
|
|
O[18O](g) -12.71 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 24.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -6.0968 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(18O) O2(aq) 1.99519e-03 -4.9944 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 -4.6248 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 -6.0532 permil
|
|
R(14C) CO3-2 2.64012e-13 22.452 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11505e-02 -2.6533 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 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 -1.6391e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.490e-05 6.471e-05
|
|
[14C] 1.542e-15 1.537e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.307 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.563e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.969 -124.968 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.635e-40
|
|
H2 1.818e-40 1.821e-40 -39.741 -39.740 0.001 (0)
|
|
O(0) 2.511e-13
|
|
O2 1.251e-13 1.253e-13 -12.903 -12.902 0.001 (0)
|
|
O[18O] 4.990e-16 4.998e-16 -15.302 -15.301 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.926 -126.926 0.001 (0)
|
|
[13C](4) 6.490e-05
|
|
H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001 (0)
|
|
[13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.554 -137.553 0.001 (0)
|
|
[14C](4) 1.542e-15
|
|
H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0)
|
|
[14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0)
|
|
CaH[14C]O3+ 2.630e-17 2.412e-17 -16.580 -16.618 -0.037 (0)
|
|
H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0)
|
|
H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0)
|
|
H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0)
|
|
Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001 (0)
|
|
[14C]O[18O] 1.078e-18 1.079e-18 -17.968 -17.967 0.001 (0)
|
|
[14C]O3-2 7.396e-19 5.181e-19 -18.131 -18.286 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001 (0)
|
|
H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0)
|
|
H[14C][18O]2O- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0)
|
|
[14C]O2[18O]-2 4.427e-21 3.101e-21 -20.354 -20.508 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.000e-16
|
|
O[18O] 4.990e-16 4.998e-16 -15.302 -15.301 0.001 (0)
|
|
[18O]2 4.978e-19 4.986e-19 -18.303 -18.302 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.07 -126.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.69 -137.55 -2.86 [14C]H4
|
|
[14C]O2(g) -14.12 -15.59 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.11 -124.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 25.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.9489 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(18O) O2(aq) 1.99519e-03 -4.9943 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- 1.11301e-02 -4.4767 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 -5.9054 permil
|
|
R(14C) CO3-2 2.55712e-13 21.746 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11522e-02 -2.5049 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 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 -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 -1.6979e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.490e-05 6.472e-05
|
|
[14C] 1.493e-15 1.489e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.314 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.563e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.020 -125.019 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.530e-40
|
|
H2 1.765e-40 1.768e-40 -39.753 -39.753 0.001 (0)
|
|
O(0) 2.663e-13
|
|
O2 1.326e-13 1.328e-13 -12.877 -12.877 0.001 (0)
|
|
O[18O] 5.291e-16 5.300e-16 -15.276 -15.276 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.977 -126.976 0.001 (0)
|
|
[13C](4) 6.490e-05
|
|
H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.618 -137.618 0.001 (0)
|
|
[14C](4) 1.493e-15
|
|
H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0)
|
|
[14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0)
|
|
CaH[14C]O3+ 2.547e-17 2.337e-17 -16.594 -16.631 -0.037 (0)
|
|
H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0)
|
|
H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0)
|
|
H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0)
|
|
Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001 (0)
|
|
[14C]O[18O] 1.044e-18 1.045e-18 -17.981 -17.981 0.001 (0)
|
|
[14C]O3-2 7.163e-19 5.018e-19 -18.145 -18.299 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0)
|
|
CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001 (0)
|
|
H[14C]O[18O]2- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0)
|
|
H[14C][18O]2O- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0)
|
|
[14C]O2[18O]-2 4.288e-21 3.004e-21 -20.368 -20.522 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.302e-16
|
|
O[18O] 5.291e-16 5.300e-16 -15.276 -15.276 0.001 (0)
|
|
[18O]2 5.279e-19 5.287e-19 -18.277 -18.277 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.12 -126.98 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.76 -137.62 -2.86 [14C]H4
|
|
[14C]O2(g) -14.13 -15.60 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.99 -18.28 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.16 -125.02 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.98 -12.88 -2.89 O2
|
|
O[18O](g) -12.68 -15.58 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 26.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.8101 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(18O) O2(aq) 1.99519e-03 -4.9941 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 -4.3377 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 -5.7665 permil
|
|
R(14C) CO3-2 2.47918e-13 21.083 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11538e-02 -2.3656 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 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 -4.1078e-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 -1.7926e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.491e-05 6.472e-05
|
|
[14C] 1.448e-15 1.444e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.305 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.573e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 8
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.948 -124.948 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.679e-40
|
|
H2 1.839e-40 1.842e-40 -39.735 -39.735 0.001 (0)
|
|
O(0) 2.452e-13
|
|
O2 1.221e-13 1.223e-13 -12.913 -12.913 0.001 (0)
|
|
O[18O] 4.873e-16 4.881e-16 -15.312 -15.311 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.905 -126.905 0.001 (0)
|
|
[13C](4) 6.491e-05
|
|
H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.570e-08 4.577e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.114e-08 2.181e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.560 -137.560 0.001 (0)
|
|
[14C](4) 1.448e-15
|
|
H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0)
|
|
[14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0)
|
|
CaH[14C]O3+ 2.470e-17 2.265e-17 -16.607 -16.645 -0.037 (0)
|
|
H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0)
|
|
H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0)
|
|
H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0)
|
|
Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001 (0)
|
|
[14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0)
|
|
[14C]O3-2 6.945e-19 4.865e-19 -18.158 -18.313 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0)
|
|
Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001 (0)
|
|
H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0)
|
|
H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0)
|
|
[14C]O2[18O]-2 4.157e-21 2.912e-21 -20.381 -20.536 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.883e-16
|
|
O[18O] 4.873e-16 4.881e-16 -15.312 -15.311 0.001 (0)
|
|
[18O]2 4.861e-19 4.869e-19 -18.313 -18.313 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.04 -126.90 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.70 -137.56 -2.86 [14C]H4
|
|
[14C]O2(g) -14.14 -15.61 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.09 -124.95 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.58 -39.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.91 -2.89 O2
|
|
O[18O](g) -12.72 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 27.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 7.46e-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 -5.6794 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(18O) O2(aq) 1.99519e-03 -4.994 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 -4.2068 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 -5.6359 permil
|
|
R(14C) CO3-2 2.40585e-13 20.46 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11552e-02 -2.2345 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 O2(aq)/H2O(l) 1 -2.2408e-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 -1.709e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.492e-05 6.473e-05
|
|
[14C] 1.405e-15 1.401e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.307 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.575e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.971 -124.971 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.630e-40
|
|
H2 1.815e-40 1.818e-40 -39.741 -39.740 0.001 (0)
|
|
O(0) 2.518e-13
|
|
O2 1.254e-13 1.256e-13 -12.902 -12.901 0.001 (0)
|
|
O[18O] 5.003e-16 5.012e-16 -15.301 -15.300 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.928 -126.928 0.001 (0)
|
|
[13C](4) 6.492e-05
|
|
H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.596 -137.596 0.001 (0)
|
|
[14C](4) 1.405e-15
|
|
H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0)
|
|
[14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0)
|
|
CaH[14C]O3+ 2.396e-17 2.198e-17 -16.620 -16.658 -0.037 (0)
|
|
H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0)
|
|
H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0)
|
|
H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0)
|
|
Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0)
|
|
[14C]O[18O] 9.820e-19 9.836e-19 -18.008 -18.007 0.001 (0)
|
|
[14C]O3-2 6.739e-19 4.721e-19 -18.171 -18.326 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001 (0)
|
|
H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0)
|
|
H[14C][18O]2O- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0)
|
|
[14C]O2[18O]-2 4.034e-21 2.826e-21 -20.394 -20.549 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.013e-16
|
|
O[18O] 5.003e-16 5.012e-16 -15.301 -15.300 0.001 (0)
|
|
[18O]2 4.991e-19 5.000e-19 -18.302 -18.301 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.07 -126.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.74 -137.60 -2.86 [14C]H4
|
|
[14C]O2(g) -14.16 -15.63 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.11 -124.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 28.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.5563 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(18O) O2(aq) 1.99519e-03 -4.9939 permil
|
|
R(13C) CO2(aq) 1.10385e-02 -12.673 permil
|
|
R(14C) CO2(aq) 2.30320e-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 -4.0835 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 -5.5127 permil
|
|
R(14C) CO3-2 2.33673e-13 19.872 pmc
|
|
R(18O) Calcite 2.05263e-03 23.652 permil
|
|
R(13C) Calcite 1.11566e-02 -2.1109 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 O2(aq)/H2O(l) 1 -2.2632e-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 -1.6582e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.493e-05 6.474e-05
|
|
[14C] 1.365e-15 1.361e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.317 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.572e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.047 -125.047 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.475e-40
|
|
H2 1.737e-40 1.740e-40 -39.760 -39.759 0.001 (0)
|
|
O(0) 2.748e-13
|
|
O2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
|
|
O[18O] 5.461e-16 5.470e-16 -15.263 -15.262 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.004 -127.004 0.001 (0)
|
|
[13C](4) 6.493e-05
|
|
H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.685 -137.684 0.001 (0)
|
|
[14C](4) 1.365e-15
|
|
H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0)
|
|
[14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0)
|
|
CaH[14C]O3+ 2.328e-17 2.135e-17 -16.633 -16.671 -0.037 (0)
|
|
H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0)
|
|
H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0)
|
|
H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0)
|
|
Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001 (0)
|
|
[14C]O[18O] 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0)
|
|
[14C]O3-2 6.546e-19 4.586e-19 -18.184 -18.339 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001 (0)
|
|
H[14C]O[18O]2- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0)
|
|
H[14C][18O]2O- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0)
|
|
[14C]O2[18O]-2 3.918e-21 2.745e-21 -20.407 -20.561 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.472e-16
|
|
O[18O] 5.461e-16 5.470e-16 -15.263 -15.262 0.001 (0)
|
|
[18O]2 5.448e-19 5.457e-19 -18.264 -18.263 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.14 -127.00 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.82 -137.68 -2.86 [14C]H4
|
|
[14C]O2(g) -14.17 -15.64 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.97 -18.26 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.19 -125.05 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.61 -39.76 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.97 -12.86 -2.89 O2
|
|
O[18O](g) -12.67 -15.56 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 29.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 1.18e-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 -5.44 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(18O) O2(aq) 1.99519e-03 -4.9937 permil
|
|
R(13C) CO2(aq) 1.10398e-02 -12.558 permil
|
|
R(14C) CO2(aq) 2.23888e-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 -3.967 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 -5.3964 permil
|
|
R(14C) CO3-2 2.27148e-13 19.317 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11579e-02 -1.9942 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 O2(aq)/H2O(l) 1 -2.253e-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 -1.7147e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.494e-05 6.475e-05
|
|
[14C] 1.326e-15 1.323e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.312 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.573e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.011 -125.010 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.548e-40
|
|
H2 1.774e-40 1.777e-40 -39.751 -39.750 0.001 (0)
|
|
O(0) 2.636e-13
|
|
O2 1.313e-13 1.315e-13 -12.882 -12.881 0.001 (0)
|
|
O[18O] 5.238e-16 5.246e-16 -15.281 -15.280 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.968 -126.967 0.001 (0)
|
|
[13C](4) 6.494e-05
|
|
H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0)
|
|
Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0)
|
|
[13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.661 -137.660 0.001 (0)
|
|
[14C](4) 1.326e-15
|
|
H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0)
|
|
[14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0)
|
|
CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037 (0)
|
|
H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0)
|
|
H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0)
|
|
H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0)
|
|
Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001 (0)
|
|
[14C]O[18O] 9.271e-19 9.286e-19 -18.033 -18.032 0.001 (0)
|
|
[14C]O3-2 6.363e-19 4.458e-19 -18.196 -18.351 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001 (0)
|
|
H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0)
|
|
H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0)
|
|
[14C]O2[18O]-2 3.809e-21 2.668e-21 -20.419 -20.574 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.248e-16
|
|
O[18O] 5.238e-16 5.246e-16 -15.281 -15.280 0.001 (0)
|
|
[18O]2 5.225e-19 5.234e-19 -18.282 -18.281 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.11 -126.97 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.80 -137.66 -2.86 [14C]H4
|
|
[14C]O2(g) -14.18 -15.65 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.99 -18.28 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.15 -125.01 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.99 -12.88 -2.89 O2
|
|
O[18O](g) -12.69 -15.58 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 30.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.3301 permil
|
|
R(14C) 2.20960e-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(18O) O2(aq) 1.99519e-03 -4.9936 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 -3.8569 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 -5.2865 permil
|
|
R(14C) CO3-2 2.20977e-13 18.792 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11591e-02 -1.8839 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 O2(aq)/H2O(l) 1 -2.2745e-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 -1.6707e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.494e-05 6.476e-05
|
|
[14C] 1.290e-15 1.287e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.311 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.567e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.999 -124.998 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.573e-40
|
|
H2 1.786e-40 1.789e-40 -39.748 -39.747 0.001 (0)
|
|
O(0) 2.600e-13
|
|
O2 1.295e-13 1.297e-13 -12.888 -12.887 0.001 (0)
|
|
O[18O] 5.167e-16 5.175e-16 -15.287 -15.286 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.956 -126.955 0.001 (0)
|
|
[13C](4) 6.494e-05
|
|
H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.115e-08 2.182e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.661 -137.660 0.001 (0)
|
|
[14C](4) 1.290e-15
|
|
H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0)
|
|
[14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0)
|
|
CaH[14C]O3+ 2.201e-17 2.019e-17 -16.657 -16.695 -0.037 (0)
|
|
H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0)
|
|
H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0)
|
|
H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0)
|
|
Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001 (0)
|
|
[14C]O[18O] 9.019e-19 9.034e-19 -18.045 -18.044 0.001 (0)
|
|
[14C]O3-2 6.190e-19 4.336e-19 -18.208 -18.363 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001 (0)
|
|
H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0)
|
|
H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0)
|
|
[14C]O2[18O]-2 3.705e-21 2.596e-21 -20.431 -20.586 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.177e-16
|
|
O[18O] 5.167e-16 5.175e-16 -15.287 -15.286 0.001 (0)
|
|
[18O]2 5.154e-19 5.163e-19 -18.288 -18.287 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.10 -126.96 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.80 -137.66 -2.86 [14C]H4
|
|
[14C]O2(g) -14.19 -15.66 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.00 -18.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.14 -125.00 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.99 -12.89 -2.89 O2
|
|
O[18O](g) -12.69 -15.59 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 31.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -5.2259 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(18O) O2(aq) 1.99519e-03 -4.9934 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 -3.7526 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 -5.1823 permil
|
|
R(14C) CO3-2 2.15132e-13 18.295 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11603e-02 -1.7794 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 O2(aq)/H2O(l) 1 -2.2614e-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 -1.7744e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.495e-05 6.476e-05
|
|
[14C] 1.256e-15 1.253e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.321 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.554e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.079 -125.078 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.412e-40
|
|
H2 1.706e-40 1.709e-40 -39.768 -39.767 0.001 (0)
|
|
O(0) 2.851e-13
|
|
O2 1.420e-13 1.422e-13 -12.848 -12.847 0.001 (0)
|
|
O[18O] 5.665e-16 5.675e-16 -15.247 -15.246 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.036 -127.035 0.001 (0)
|
|
[13C](4) 6.495e-05
|
|
H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.753 -137.752 0.001 (0)
|
|
[14C](4) 1.256e-15
|
|
H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0)
|
|
[14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0)
|
|
CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037 (0)
|
|
H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0)
|
|
H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0)
|
|
H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0)
|
|
Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001 (0)
|
|
[14C]O[18O] 8.781e-19 8.795e-19 -18.056 -18.056 0.001 (0)
|
|
[14C]O3-2 6.026e-19 4.222e-19 -18.220 -18.375 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0)
|
|
Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001 (0)
|
|
H[14C]O[18O]2- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0)
|
|
H[14C][18O]2O- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0)
|
|
H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0)
|
|
[14C]O2[18O]-2 3.607e-21 2.527e-21 -20.443 -20.597 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.677e-16
|
|
O[18O] 5.665e-16 5.675e-16 -15.247 -15.246 0.001 (0)
|
|
[18O]2 5.652e-19 5.661e-19 -18.248 -18.247 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.18 -127.04 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.89 -137.75 -2.86 [14C]H4
|
|
[14C]O2(g) -14.21 -15.67 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.96 -18.25 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.22 -125.08 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.62 -39.77 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.95 -12.85 -2.89 O2
|
|
O[18O](g) -12.65 -15.55 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 32.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 8.20e-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 -5.1271 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(18O) O2(aq) 1.99519e-03 -4.9933 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 -3.6537 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 -5.0835 permil
|
|
R(14C) CO3-2 2.09588e-13 17.824 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11614e-02 -1.6802 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 O2(aq)/H2O(l) 1 -2.2505e-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 -1.7785e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.496e-05 6.477e-05
|
|
[14C] 1.224e-15 1.220e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.311 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.550e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.996 -124.995 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.579e-40
|
|
H2 1.790e-40 1.792e-40 -39.747 -39.747 0.001 (0)
|
|
O(0) 2.591e-13
|
|
O2 1.290e-13 1.292e-13 -12.889 -12.889 0.001 (0)
|
|
O[18O] 5.148e-16 5.156e-16 -15.288 -15.288 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.953 -126.952 0.001 (0)
|
|
[13C](4) 6.496e-05
|
|
H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.681 -137.680 0.001 (0)
|
|
[14C](4) 1.224e-15
|
|
H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0)
|
|
[14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0)
|
|
CaH[14C]O3+ 2.088e-17 1.915e-17 -16.680 -16.718 -0.037 (0)
|
|
H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0)
|
|
H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0)
|
|
H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0)
|
|
Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001 (0)
|
|
[14C]O[18O] 8.554e-19 8.568e-19 -18.068 -18.067 0.001 (0)
|
|
[14C]O3-2 5.871e-19 4.113e-19 -18.231 -18.386 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001 (0)
|
|
H[14C]O[18O]2- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0)
|
|
H[14C][18O]2O- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0)
|
|
[14C]O2[18O]-2 3.514e-21 2.462e-21 -20.454 -20.609 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.158e-16
|
|
O[18O] 5.148e-16 5.156e-16 -15.288 -15.288 0.001 (0)
|
|
[18O]2 5.136e-19 5.144e-19 -18.289 -18.289 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.09 -126.95 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.82 -137.68 -2.86 [14C]H4
|
|
[14C]O2(g) -14.22 -15.69 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.00 -18.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.14 -125.00 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.00 -12.89 -2.89 O2
|
|
O[18O](g) -12.70 -15.59 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 33.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 2.64e-25 1.75e-21
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99519e-03 -4.9916 permil
|
|
R(13C) 1.11239e-02 -5.0333 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(18O) O2(aq) 1.99519e-03 -4.9932 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 -3.5597 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 -4.9897 permil
|
|
R(14C) CO3-2 2.04324e-13 17.376 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11625e-02 -1.5861 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 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 -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 -1.6782e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.496e-05 6.477e-05
|
|
[14C] 1.193e-15 1.190e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.313 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.551e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.012 -125.012 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.545e-40
|
|
H2 1.773e-40 1.776e-40 -39.751 -39.751 0.001 (0)
|
|
O(0) 2.640e-13
|
|
O2 1.315e-13 1.317e-13 -12.881 -12.880 0.001 (0)
|
|
O[18O] 5.246e-16 5.254e-16 -15.280 -15.279 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.969 -126.968 0.001 (0)
|
|
[13C](4) 6.496e-05
|
|
H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0)
|
|
H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.708 -137.708 0.001 (0)
|
|
[14C](4) 1.193e-15
|
|
H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0)
|
|
[14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0)
|
|
CaH[14C]O3+ 2.035e-17 1.867e-17 -16.691 -16.729 -0.037 (0)
|
|
H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0)
|
|
H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0)
|
|
H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0)
|
|
Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001 (0)
|
|
[14C]O[18O] 8.340e-19 8.353e-19 -18.079 -18.078 0.001 (0)
|
|
[14C]O3-2 5.724e-19 4.010e-19 -18.242 -18.397 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0)
|
|
CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001 (0)
|
|
H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0)
|
|
H[14C][18O]2O- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0)
|
|
[14C]O2[18O]-2 3.426e-21 2.400e-21 -20.465 -20.620 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.256e-16
|
|
O[18O] 5.246e-16 5.254e-16 -15.280 -15.279 0.001 (0)
|
|
[18O]2 5.233e-19 5.242e-19 -18.281 -18.281 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.11 -126.97 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.85 -137.71 -2.86 [14C]H4
|
|
[14C]O2(g) -14.23 -15.70 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.99 -18.28 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.15 -125.01 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.99 -12.88 -2.89 O2
|
|
O[18O](g) -12.69 -15.58 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 34.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.944 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(18O) O2(aq) 1.99519e-03 -4.993 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 -3.4703 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 -4.9004 permil
|
|
R(14C) CO3-2 1.99317e-13 16.95 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11635e-02 -1.4965 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 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 -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 -1.7678e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.497e-05 6.478e-05
|
|
[14C] 1.164e-15 1.161e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.310 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.548e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.993 -124.992 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.585e-40
|
|
H2 1.793e-40 1.796e-40 -39.747 -39.746 0.001 (0)
|
|
O(0) 2.582e-13
|
|
O2 1.286e-13 1.288e-13 -12.891 -12.890 0.001 (0)
|
|
O[18O] 5.130e-16 5.139e-16 -15.290 -15.289 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.950 -126.949 0.001 (0)
|
|
[13C](4) 6.497e-05
|
|
H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.700 -137.699 0.001 (0)
|
|
[14C](4) 1.164e-15
|
|
H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0)
|
|
[14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0)
|
|
CaH[14C]O3+ 1.985e-17 1.821e-17 -16.702 -16.740 -0.037 (0)
|
|
H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0)
|
|
H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0)
|
|
H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0)
|
|
Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001 (0)
|
|
[14C]O[18O] 8.135e-19 8.149e-19 -18.090 -18.089 0.001 (0)
|
|
[14C]O3-2 5.583e-19 3.911e-19 -18.253 -18.408 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001 (0)
|
|
H[14C]O[18O]2- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0)
|
|
H[14C][18O]2O- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0)
|
|
[14C]O2[18O]-2 3.342e-21 2.341e-21 -20.476 -20.631 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.141e-16
|
|
O[18O] 5.130e-16 5.139e-16 -15.290 -15.289 0.001 (0)
|
|
[18O]2 5.118e-19 5.126e-19 -18.291 -18.290 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.09 -126.95 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.84 -137.70 -2.86 [14C]H4
|
|
[14C]O2(g) -14.24 -15.71 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.00 -18.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.13 -124.99 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.00 -12.89 -2.89 O2
|
|
O[18O](g) -12.70 -15.59 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 35.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.8591 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(18O) O2(aq) 1.99519e-03 -4.9929 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 -3.3852 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 -4.8155 permil
|
|
R(14C) CO3-2 1.94549e-13 16.545 pmc
|
|
R(18O) Calcite 2.05263e-03 23.653 permil
|
|
R(13C) Calcite 1.11644e-02 -1.4113 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 O2(aq)/H2O(l) 1 -2.2589e-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 -1.6352e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.498e-05 6.479e-05
|
|
[14C] 1.136e-15 1.133e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.305 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.560e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.956 -124.955 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.663e-40
|
|
H2 1.832e-40 1.835e-40 -39.737 -39.736 0.001 (0)
|
|
O(0) 2.473e-13
|
|
O2 1.232e-13 1.234e-13 -12.910 -12.909 0.001 (0)
|
|
O[18O] 4.914e-16 4.922e-16 -15.309 -15.308 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.912 -126.912 0.001 (0)
|
|
[13C](4) 6.498e-05
|
|
H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.117e-08 2.183e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.673 -137.672 0.001 (0)
|
|
[14C](4) 1.136e-15
|
|
H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0)
|
|
[14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0)
|
|
CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037 (0)
|
|
H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0)
|
|
H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0)
|
|
H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0)
|
|
Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001 (0)
|
|
[14C]O[18O] 7.941e-19 7.954e-19 -18.100 -18.099 0.001 (0)
|
|
[14C]O3-2 5.450e-19 3.818e-19 -18.264 -18.418 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001 (0)
|
|
H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0)
|
|
H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0)
|
|
[14C]O2[18O]-2 3.262e-21 2.285e-21 -20.487 -20.641 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.924e-16
|
|
O[18O] 4.914e-16 4.922e-16 -15.309 -15.308 0.001 (0)
|
|
[18O]2 4.902e-19 4.910e-19 -18.310 -18.309 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.05 -126.91 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.81 -137.67 -2.86 [14C]H4
|
|
[14C]O2(g) -14.25 -15.72 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.09 -124.95 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.91 -2.89 O2
|
|
O[18O](g) -12.72 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 36.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.7781 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(18O) O2(aq) 1.99519e-03 -4.9927 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 -3.3041 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 -4.7344 permil
|
|
R(14C) CO3-2 1.90005e-13 16.158 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11653e-02 -1.33 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 O2(aq)/H2O(l) 1 -2.2886e-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 -1.7674e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.498e-05 6.479e-05
|
|
[14C] 1.110e-15 1.106e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.312 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.538e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.005 -125.004 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.561e-40
|
|
H2 1.781e-40 1.784e-40 -39.749 -39.749 0.001 (0)
|
|
O(0) 2.616e-13
|
|
O2 1.303e-13 1.305e-13 -12.885 -12.884 0.001 (0)
|
|
O[18O] 5.199e-16 5.208e-16 -15.284 -15.283 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.961 -126.961 0.001 (0)
|
|
[13C](4) 6.498e-05
|
|
H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.732 -137.731 0.001 (0)
|
|
[14C](4) 1.110e-15
|
|
H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0)
|
|
[14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0)
|
|
CaH[14C]O3+ 1.893e-17 1.736e-17 -16.723 -16.760 -0.037 (0)
|
|
H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0)
|
|
H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0)
|
|
H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0)
|
|
Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001 (0)
|
|
[14C]O[18O] 7.755e-19 7.768e-19 -18.110 -18.110 0.001 (0)
|
|
[14C]O3-2 5.322e-19 3.729e-19 -18.274 -18.428 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001 (0)
|
|
H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0)
|
|
H[14C][18O]2O- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0)
|
|
[14C]O2[18O]-2 3.186e-21 2.232e-21 -20.497 -20.651 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.210e-16
|
|
O[18O] 5.199e-16 5.208e-16 -15.284 -15.283 0.001 (0)
|
|
[18O]2 5.187e-19 5.195e-19 -18.285 -18.284 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.10 -126.96 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.87 -137.73 -2.86 [14C]H4
|
|
[14C]O2(g) -14.26 -15.73 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.99 -18.28 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.14 -125.00 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.99 -12.88 -2.89 O2
|
|
O[18O](g) -12.69 -15.58 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 37.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.7007 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(18O) O2(aq) 1.99519e-03 -4.9926 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 -3.2267 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 -4.6571 permil
|
|
R(14C) CO3-2 1.85667e-13 15.79 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11662e-02 -1.2524 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 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 -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 -1.7278e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.499e-05 6.480e-05
|
|
[14C] 1.084e-15 1.081e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.315 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.533e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.033 -125.032 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.504e-40
|
|
H2 1.752e-40 1.755e-40 -39.756 -39.756 0.001 (0)
|
|
O(0) 2.703e-13
|
|
O2 1.346e-13 1.348e-13 -12.871 -12.870 0.001 (0)
|
|
O[18O] 5.371e-16 5.380e-16 -15.270 -15.269 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.990 -126.989 0.001 (0)
|
|
[13C](4) 6.499e-05
|
|
H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.770 -137.770 0.001 (0)
|
|
[14C](4) 1.084e-15
|
|
H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0)
|
|
[14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0)
|
|
CaH[14C]O3+ 1.849e-17 1.697e-17 -16.733 -16.770 -0.037 (0)
|
|
H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0)
|
|
H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0)
|
|
H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0)
|
|
Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001 (0)
|
|
[14C]O[18O] 7.578e-19 7.591e-19 -18.120 -18.120 0.001 (0)
|
|
[14C]O3-2 5.201e-19 3.644e-19 -18.284 -18.438 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0)
|
|
Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001 (0)
|
|
H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0)
|
|
H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0)
|
|
[14C]O2[18O]-2 3.113e-21 2.181e-21 -20.507 -20.661 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.382e-16
|
|
O[18O] 5.371e-16 5.380e-16 -15.270 -15.269 0.001 (0)
|
|
[18O]2 5.359e-19 5.367e-19 -18.271 -18.270 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.13 -126.99 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.91 -137.77 -2.86 [14C]H4
|
|
[14C]O2(g) -14.27 -15.74 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.98 -18.27 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.17 -125.03 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.61 -39.76 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.98 -12.87 -2.89 O2
|
|
O[18O](g) -12.68 -15.57 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 38.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.6269 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(18O) O2(aq) 1.99519e-03 -4.9925 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 -3.1527 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 -4.5833 permil
|
|
R(14C) CO3-2 1.81524e-13 15.437 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11670e-02 -1.1783 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 O2(aq)/H2O(l) 1 -2.2595e-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 -1.783e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.499e-05 6.480e-05
|
|
[14C] 1.060e-15 1.057e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.325 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.523e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.110 -125.109 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.352e-40
|
|
H2 1.676e-40 1.679e-40 -39.776 -39.775 0.001 (0)
|
|
O(0) 2.953e-13
|
|
O2 1.471e-13 1.473e-13 -12.832 -12.832 0.001 (0)
|
|
O[18O] 5.869e-16 5.879e-16 -15.231 -15.231 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.066 -127.066 0.001 (0)
|
|
[13C](4) 6.499e-05
|
|
H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.857 -137.856 0.001 (0)
|
|
[14C](4) 1.060e-15
|
|
H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0)
|
|
[14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0)
|
|
CaH[14C]O3+ 1.808e-17 1.659e-17 -16.743 -16.780 -0.037 (0)
|
|
H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0)
|
|
H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0)
|
|
H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0)
|
|
Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001 (0)
|
|
[14C]O[18O] 7.409e-19 7.421e-19 -18.130 -18.130 0.001 (0)
|
|
[14C]O3-2 5.085e-19 3.562e-19 -18.294 -18.448 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001 (0)
|
|
H[14C]O[18O]2- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0)
|
|
H[14C][18O]2O- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0)
|
|
[14C]O2[18O]-2 3.044e-21 2.132e-21 -20.517 -20.671 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.881e-16
|
|
O[18O] 5.869e-16 5.879e-16 -15.231 -15.231 0.001 (0)
|
|
[18O]2 5.855e-19 5.864e-19 -18.232 -18.232 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.21 -127.07 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.00 -137.86 -2.86 [14C]H4
|
|
[14C]O2(g) -14.28 -15.75 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.94 -18.23 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.25 -125.11 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.94 -12.83 -2.89 O2
|
|
O[18O](g) -12.64 -15.53 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 39.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.5562 permil
|
|
R(14C) 1.77548e-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(18O) O2(aq) 1.99519e-03 -4.9923 permil
|
|
R(13C) CO2(aq) 1.10496e-02 -11.68 permil
|
|
R(14C) CO2(aq) 1.75013e-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 -3.0819 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 -4.5126 permil
|
|
R(14C) CO3-2 1.77561e-13 15.1 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11678e-02 -1.1074 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 O2(aq)/H2O(l) 1 -2.27e-09 0
|
|
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 -1.8091e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.499e-05 6.480e-05
|
|
[14C] 1.037e-15 1.034e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.325 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.515e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.115 -125.114 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.342e-40
|
|
H2 1.671e-40 1.674e-40 -39.777 -39.776 0.001 (0)
|
|
O(0) 2.970e-13
|
|
O2 1.479e-13 1.482e-13 -12.830 -12.829 0.001 (0)
|
|
O[18O] 5.903e-16 5.913e-16 -15.229 -15.228 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.071 -127.071 0.001 (0)
|
|
[13C](4) 6.499e-05
|
|
H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.872 -137.871 0.001 (0)
|
|
[14C](4) 1.037e-15
|
|
H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0)
|
|
[14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0)
|
|
CaH[14C]O3+ 1.769e-17 1.622e-17 -16.752 -16.790 -0.037 (0)
|
|
H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0)
|
|
H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0)
|
|
H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0)
|
|
Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001 (0)
|
|
[14C]O[18O] 7.247e-19 7.259e-19 -18.140 -18.139 0.001 (0)
|
|
[14C]O3-2 4.974e-19 3.484e-19 -18.303 -18.458 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001 (0)
|
|
H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0)
|
|
H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0)
|
|
[14C]O2[18O]-2 2.977e-21 2.086e-21 -20.526 -20.681 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.915e-16
|
|
O[18O] 5.903e-16 5.913e-16 -15.229 -15.228 0.001 (0)
|
|
[18O]2 5.889e-19 5.898e-19 -18.230 -18.229 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.21 -127.07 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.01 -137.87 -2.86 [14C]H4
|
|
[14C]O2(g) -14.29 -15.76 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.94 -18.23 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.25 -125.11 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.94 -12.83 -2.89 O2
|
|
O[18O](g) -12.64 -15.53 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 40.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.4886 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(18O) O2(aq) 1.99519e-03 -4.9922 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 -3.0142 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 -4.445 permil
|
|
R(14C) CO3-2 1.73768e-13 14.778 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11686e-02 -1.0395 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 O2(aq)/H2O(l) 1 -2.2199e-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 -1.6926e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.500e-05 6.481e-05
|
|
[14C] 1.015e-15 1.012e-15
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.327 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.493e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.131 -125.130 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.312e-40
|
|
H2 1.656e-40 1.659e-40 -39.781 -39.780 0.001 (0)
|
|
O(0) 3.025e-13
|
|
O2 1.507e-13 1.509e-13 -12.822 -12.821 0.001 (0)
|
|
O[18O] 6.012e-16 6.022e-16 -15.221 -15.220 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.087 -127.087 0.001 (0)
|
|
[13C](4) 6.500e-05
|
|
H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0)
|
|
[13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.897 -137.896 0.001 (0)
|
|
[14C](4) 1.015e-15
|
|
H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0)
|
|
[14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0)
|
|
CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037 (0)
|
|
H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0)
|
|
H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0)
|
|
H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0)
|
|
Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001 (0)
|
|
[14C]O[18O] 7.092e-19 7.104e-19 -18.149 -18.148 0.001 (0)
|
|
[14C]O3-2 4.868e-19 3.410e-19 -18.313 -18.467 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001 (0)
|
|
H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0)
|
|
H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0)
|
|
[14C]O2[18O]-2 2.914e-21 2.041e-21 -20.536 -20.690 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.024e-16
|
|
O[18O] 6.012e-16 6.022e-16 -15.221 -15.220 0.001 (0)
|
|
[18O]2 5.997e-19 6.007e-19 -18.222 -18.221 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.23 -127.09 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.04 -137.90 -2.86 [14C]H4
|
|
[14C]O2(g) -14.30 -15.77 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.93 -18.22 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.27 -125.13 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.93 -12.82 -2.89 O2
|
|
O[18O](g) -12.63 -15.52 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 41.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.4238 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(18O) O2(aq) 1.99519e-03 -4.9921 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 -2.9493 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 -4.3802 permil
|
|
R(14C) CO3-2 1.70133e-13 14.468 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11693e-02 -0.9745 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 O2(aq)/H2O(l) 1 -2.2432e-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 -1.6839e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.500e-05 6.481e-05
|
|
[14C] 9.935e-16 9.906e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.326 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.492e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.117 -125.116 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.339e-40
|
|
H2 1.670e-40 1.672e-40 -39.777 -39.777 0.001 (0)
|
|
O(0) 2.976e-13
|
|
O2 1.482e-13 1.485e-13 -12.829 -12.828 0.001 (0)
|
|
O[18O] 5.914e-16 5.924e-16 -15.228 -15.227 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.073 -127.072 0.001 (0)
|
|
[13C](4) 6.500e-05
|
|
H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.892 -137.891 0.001 (0)
|
|
[14C](4) 9.935e-16
|
|
H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0)
|
|
[14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0)
|
|
CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037 (0)
|
|
H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0)
|
|
H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0)
|
|
H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0)
|
|
Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001 (0)
|
|
[14C]O[18O] 6.944e-19 6.955e-19 -18.158 -18.158 0.001 (0)
|
|
[14C]O3-2 4.766e-19 3.339e-19 -18.322 -18.476 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001 (0)
|
|
H[14C]O[18O]2- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0)
|
|
H[14C][18O]2O- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0)
|
|
[14C]O2[18O]-2 2.853e-21 1.998e-21 -20.545 -20.699 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.926e-16
|
|
O[18O] 5.914e-16 5.924e-16 -15.228 -15.227 0.001 (0)
|
|
[18O]2 5.900e-19 5.910e-19 -18.229 -18.228 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.21 -127.07 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.03 -137.89 -2.86 [14C]H4
|
|
[14C]O2(g) -14.31 -15.78 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.94 -18.23 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.26 -125.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.94 -12.83 -2.89 O2
|
|
O[18O](g) -12.64 -15.53 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 42.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.3617 permil
|
|
R(14C) 1.66635e-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(18O) O2(aq) 1.99519e-03 -4.9919 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 -2.8871 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 -4.318 permil
|
|
R(14C) CO3-2 1.66647e-13 14.172 pmc
|
|
R(18O) Calcite 2.05263e-03 23.654 permil
|
|
R(13C) Calcite 1.11700e-02 -0.91214 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 O2(aq)/H2O(l) 1 -2.2395e-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 -1.7663e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.501e-05 6.482e-05
|
|
[14C] 9.731e-16 9.703e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.328 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.465e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.139 -125.138 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.296e-40
|
|
H2 1.648e-40 1.651e-40 -39.783 -39.782 0.001 (0)
|
|
O(0) 3.054e-13
|
|
O2 1.521e-13 1.523e-13 -12.818 -12.817 0.001 (0)
|
|
O[18O] 6.069e-16 6.079e-16 -15.217 -15.216 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.095 -127.095 0.001 (0)
|
|
[13C](4) 6.501e-05
|
|
H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.923 -137.923 0.001 (0)
|
|
[14C](4) 9.731e-16
|
|
H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0)
|
|
[14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0)
|
|
CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037 (0)
|
|
H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0)
|
|
H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0)
|
|
H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0)
|
|
Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001 (0)
|
|
[14C]O[18O] 6.802e-19 6.813e-19 -18.167 -18.167 0.001 (0)
|
|
[14C]O3-2 4.668e-19 3.270e-19 -18.331 -18.485 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001 (0)
|
|
H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0)
|
|
H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0)
|
|
[14C]O2[18O]-2 2.794e-21 1.957e-21 -20.554 -20.708 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.081e-16
|
|
O[18O] 6.069e-16 6.079e-16 -15.217 -15.216 0.001 (0)
|
|
[18O]2 6.054e-19 6.064e-19 -18.218 -18.217 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.23 -127.09 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.06 -137.92 -2.86 [14C]H4
|
|
[14C]O2(g) -14.32 -15.79 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.93 -18.22 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.28 -125.14 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.92 -12.82 -2.89 O2
|
|
O[18O](g) -12.62 -15.52 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 43.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.302 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(18O) O2(aq) 1.99519e-03 -4.9918 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 -2.8273 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 -4.2584 permil
|
|
R(14C) CO3-2 1.63302e-13 13.888 pmc
|
|
R(18O) Calcite 2.05263e-03 23.655 permil
|
|
R(13C) Calcite 1.11707e-02 -0.85228 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 O2(aq)/H2O(l) 1 -2.2441e-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 -1.7397e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.501e-05 6.482e-05
|
|
[14C] 9.536e-16 9.508e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.332 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.482e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.167 -125.167 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.243e-40
|
|
H2 1.621e-40 1.624e-40 -39.790 -39.789 0.001 (0)
|
|
O(0) 3.155e-13
|
|
O2 1.571e-13 1.574e-13 -12.804 -12.803 0.001 (0)
|
|
O[18O] 6.270e-16 6.281e-16 -15.203 -15.202 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.124 -127.123 0.001 (0)
|
|
[13C](4) 6.501e-05
|
|
H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.961 -137.960 0.001 (0)
|
|
[14C](4) 9.536e-16
|
|
H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0)
|
|
[14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0)
|
|
CaH[14C]O3+ 1.627e-17 1.492e-17 -16.789 -16.826 -0.037 (0)
|
|
H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0)
|
|
H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0)
|
|
H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0)
|
|
Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001 (0)
|
|
[14C]O[18O] 6.665e-19 6.676e-19 -18.176 -18.175 0.001 (0)
|
|
[14C]O3-2 4.574e-19 3.205e-19 -18.340 -18.494 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001 (0)
|
|
H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0)
|
|
H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0)
|
|
[14C]O2[18O]-2 2.738e-21 1.918e-21 -20.563 -20.717 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.283e-16
|
|
O[18O] 6.270e-16 6.281e-16 -15.203 -15.202 0.001 (0)
|
|
[18O]2 6.255e-19 6.266e-19 -18.204 -18.203 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.26 -127.12 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.10 -137.96 -2.86 [14C]H4
|
|
[14C]O2(g) -14.33 -15.79 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.91 -18.20 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.31 -125.17 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.91 -12.80 -2.89 O2
|
|
O[18O](g) -12.61 -15.50 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 44.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.2447 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 -4.2011 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 -0.79477 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 -2.2243e-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 -1.7489e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.501e-05 6.482e-05
|
|
[14C] 9.348e-16 9.321e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.333 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.473e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.176 -125.175 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.227e-40
|
|
H2 1.614e-40 1.616e-40 -39.792 -39.791 0.001 (0)
|
|
O(0) 3.186e-13
|
|
O2 1.587e-13 1.589e-13 -12.800 -12.799 0.001 (0)
|
|
O[18O] 6.332e-16 6.342e-16 -15.198 -15.198 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.132 -127.132 0.001 (0)
|
|
[13C](4) 6.501e-05
|
|
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.978 -137.977 0.001 (0)
|
|
[14C](4) 9.348e-16
|
|
H[14C]O3- 7.551e-16 6.909e-16 -15.122 -15.161 -0.039 (0)
|
|
[14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0)
|
|
CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037 (0)
|
|
H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0)
|
|
H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0)
|
|
H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0)
|
|
Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001 (0)
|
|
[14C]O[18O] 6.534e-19 6.545e-19 -18.185 -18.184 0.001 (0)
|
|
[14C]O3-2 4.484e-19 3.142e-19 -18.348 -18.503 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0)
|
|
H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0)
|
|
H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0)
|
|
H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0)
|
|
[14C]O2[18O]-2 2.684e-21 1.880e-21 -20.571 -20.726 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.344e-16
|
|
O[18O] 6.332e-16 6.342e-16 -15.198 -15.198 0.001 (0)
|
|
[18O]2 6.316e-19 6.327e-19 -18.200 -18.199 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.27 -127.13 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.12 -137.98 -2.86 [14C]H4
|
|
[14C]O2(g) -14.33 -15.80 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.91 -18.20 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.32 -125.18 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.91 -12.80 -2.89 O2
|
|
O[18O](g) -12.61 -15.50 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 45.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.1896 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 -2.7148 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 -4.146 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 -0.73948 permil
|
|
R(14C) Calcite 1.58073e-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 -2.2464e-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 -1.7446e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.502e-05 6.483e-05
|
|
[14C] 9.168e-16 9.141e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.334 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.458e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.182 -125.181 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.216e-40
|
|
H2 1.608e-40 1.610e-40 -39.794 -39.793 0.001 (0)
|
|
O(0) 3.209e-13
|
|
O2 1.598e-13 1.601e-13 -12.796 -12.796 0.001 (0)
|
|
O[18O] 6.377e-16 6.388e-16 -15.195 -15.195 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.138 -127.138 0.001 (0)
|
|
[13C](4) 6.502e-05
|
|
H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.992 -137.992 0.001 (0)
|
|
[14C](4) 9.168e-16
|
|
H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0)
|
|
[14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0)
|
|
CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037 (0)
|
|
H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0)
|
|
H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0)
|
|
H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0)
|
|
Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001 (0)
|
|
[14C]O[18O] 6.408e-19 6.418e-19 -18.193 -18.193 0.001 (0)
|
|
[14C]O3-2 4.398e-19 3.081e-19 -18.357 -18.511 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001 (0)
|
|
H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0)
|
|
H[14C][18O]2O- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0)
|
|
[14C]O2[18O]-2 2.632e-21 1.844e-21 -20.580 -20.734 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.390e-16
|
|
O[18O] 6.377e-16 6.388e-16 -15.195 -15.195 0.001 (0)
|
|
[18O]2 6.362e-19 6.372e-19 -18.196 -18.196 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.28 -127.14 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.13 -137.99 -2.86 [14C]H4
|
|
[14C]O2(g) -14.34 -15.81 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.91 -18.20 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.32 -125.18 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.90 -12.80 -2.89 O2
|
|
O[18O](g) -12.60 -15.50 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 46.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 1.11340e-02 -4.1366 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 -11.264 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 -2.6617 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 -0.68629 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 -2.2455e-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 -1.6865e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.502e-05 6.483e-05
|
|
[14C] 8.994e-16 8.968e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.332 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.451e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.168 -125.167 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.241e-40
|
|
H2 1.621e-40 1.623e-40 -39.790 -39.790 0.001 (0)
|
|
O(0) 3.158e-13
|
|
O2 1.573e-13 1.575e-13 -12.803 -12.803 0.001 (0)
|
|
O[18O] 6.276e-16 6.287e-16 -15.202 -15.202 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.125 -127.124 0.001 (0)
|
|
[13C](4) 6.502e-05
|
|
H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.987 -137.986 0.001 (0)
|
|
[14C](4) 8.994e-16
|
|
H[14C]O3- 7.265e-16 6.647e-16 -15.139 -15.177 -0.039 (0)
|
|
[14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0)
|
|
CaH[14C]O3+ 1.534e-17 1.407e-17 -16.814 -16.852 -0.037 (0)
|
|
H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0)
|
|
H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0)
|
|
H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0)
|
|
Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001 (0)
|
|
[14C]O[18O] 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0)
|
|
[14C]O3-2 4.315e-19 3.023e-19 -18.365 -18.520 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0)
|
|
Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001 (0)
|
|
H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0)
|
|
H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0)
|
|
[14C]O2[18O]-2 2.583e-21 1.809e-21 -20.588 -20.743 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.289e-16
|
|
O[18O] 6.276e-16 6.287e-16 -15.202 -15.202 0.001 (0)
|
|
[18O]2 6.261e-19 6.272e-19 -18.203 -18.203 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.26 -127.12 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.13 -137.99 -2.86 [14C]H4
|
|
[14C]O2(g) -14.35 -15.82 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.91 -18.20 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.31 -125.17 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.91 -12.80 -2.89 O2
|
|
O[18O](g) -12.61 -15.50 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 47.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.0855 permil
|
|
R(14C) 1.51151e-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 -4.0419 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 -0.63507 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 -2.2555e-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 -1.7492e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.503e-05 6.484e-05
|
|
[14C] 8.827e-16 8.801e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.335 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.454e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.195 -125.195 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.191e-40
|
|
H2 1.595e-40 1.598e-40 -39.797 -39.796 0.001 (0)
|
|
O(0) 3.259e-13
|
|
O2 1.623e-13 1.626e-13 -12.790 -12.789 0.001 (0)
|
|
O[18O] 6.477e-16 6.487e-16 -15.189 -15.188 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.152 -127.151 0.001 (0)
|
|
[13C](4) 6.503e-05
|
|
H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.022 -138.022 0.001 (0)
|
|
[14C](4) 8.827e-16
|
|
H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0)
|
|
[14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0)
|
|
CaH[14C]O3+ 1.506e-17 1.381e-17 -16.822 -16.860 -0.037 (0)
|
|
H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0)
|
|
H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0)
|
|
H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0)
|
|
Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001 (0)
|
|
[14C]O[18O] 6.170e-19 6.180e-19 -18.210 -18.209 0.001 (0)
|
|
[14C]O3-2 4.234e-19 2.966e-19 -18.373 -18.528 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0)
|
|
CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001 (0)
|
|
H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0)
|
|
H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0)
|
|
[14C]O2[18O]-2 2.535e-21 1.776e-21 -20.596 -20.751 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.490e-16
|
|
O[18O] 6.477e-16 6.487e-16 -15.189 -15.188 0.001 (0)
|
|
[18O]2 6.461e-19 6.472e-19 -18.190 -18.189 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.29 -127.15 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.16 -138.02 -2.86 [14C]H4
|
|
[14C]O2(g) -14.36 -15.83 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.90 -18.19 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.33 -125.19 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.65 -39.80 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.90 -12.79 -2.89 O2
|
|
O[18O](g) -12.60 -15.49 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 48.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -4.0364 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 -2.5613 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 -3.9927 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 -0.58571 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 -2.243e-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 -1.7041e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.503e-05 6.484e-05
|
|
[14C] 8.666e-16 8.641e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.347 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.460e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.284 -125.283 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.032e-40
|
|
H2 1.516e-40 1.519e-40 -39.819 -39.819 0.001 (0)
|
|
O(0) 3.609e-13
|
|
O2 1.797e-13 1.800e-13 -12.745 -12.745 0.001 (0)
|
|
O[18O] 7.172e-16 7.183e-16 -15.144 -15.144 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.240 -127.240 0.001 (0)
|
|
[13C](4) 6.503e-05
|
|
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.119 -138.118 0.001 (0)
|
|
[14C](4) 8.666e-16
|
|
H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0)
|
|
[14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0)
|
|
CaH[14C]O3+ 1.478e-17 1.356e-17 -16.830 -16.868 -0.037 (0)
|
|
H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0)
|
|
H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0)
|
|
H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0)
|
|
Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001 (0)
|
|
[14C]O[18O] 6.057e-19 6.067e-19 -18.218 -18.217 0.001 (0)
|
|
[14C]O3-2 4.157e-19 2.912e-19 -18.381 -18.536 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001 (0)
|
|
H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0)
|
|
H[14C][18O]2O- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0)
|
|
[14C]O2[18O]-2 2.488e-21 1.743e-21 -20.604 -20.759 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.186e-16
|
|
O[18O] 7.172e-16 7.183e-16 -15.144 -15.144 0.001 (0)
|
|
[18O]2 7.154e-19 7.166e-19 -18.145 -18.145 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.38 -127.24 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.26 -138.12 -2.86 [14C]H4
|
|
[14C]O2(g) -14.37 -15.84 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.85 -18.14 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.42 -125.28 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.67 -39.82 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.85 -12.74 -2.89 O2
|
|
O[18O](g) -12.55 -15.44 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 49.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 2.09e-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 -3.9889 permil
|
|
R(14C) 1.45734e-13 12.394 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 -2.5138 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 -3.9453 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 -0.53813 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 -2.2441e-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 -1.7408e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.503e-05 6.484e-05
|
|
[14C] 8.511e-16 8.486e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.346 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.465e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.281 -125.280 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.037e-40
|
|
H2 1.519e-40 1.521e-40 -39.819 -39.818 0.001 (0)
|
|
O(0) 3.597e-13
|
|
O2 1.792e-13 1.794e-13 -12.747 -12.746 0.001 (0)
|
|
O[18O] 7.149e-16 7.161e-16 -15.146 -15.145 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.238 -127.237 0.001 (0)
|
|
[13C](4) 6.503e-05
|
|
H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.124 -138.123 0.001 (0)
|
|
[14C](4) 8.511e-16
|
|
H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0)
|
|
[14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0)
|
|
CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.876 -0.037 (0)
|
|
H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0)
|
|
H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0)
|
|
H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0)
|
|
Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001 (0)
|
|
[14C]O[18O] 5.949e-19 5.958e-19 -18.226 -18.225 0.001 (0)
|
|
[14C]O3-2 4.083e-19 2.860e-19 -18.389 -18.544 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001 (0)
|
|
H[14C]O[18O]2- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0)
|
|
H[14C][18O]2O- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0)
|
|
[14C]O2[18O]-2 2.444e-21 1.712e-21 -20.612 -20.767 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.163e-16
|
|
O[18O] 7.149e-16 7.161e-16 -15.146 -15.145 0.001 (0)
|
|
[18O]2 7.132e-19 7.144e-19 -18.147 -18.146 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.38 -127.24 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.26 -138.12 -2.86 [14C]H4
|
|
[14C]O2(g) -14.38 -15.84 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.86 -18.15 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.42 -125.28 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.67 -39.82 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.85 -12.75 -2.89 O2
|
|
O[18O](g) -12.55 -15.45 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 50.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.9432 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 -11.072 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 -2.468 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 -0.49222 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 -2.2569e-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 -1.7095e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.503e-05 6.484e-05
|
|
[14C] 8.361e-16 8.337e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.349 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.463e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.304 -125.303 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.998e-40
|
|
H2 1.499e-40 1.501e-40 -39.824 -39.824 0.001 (0)
|
|
O(0) 3.692e-13
|
|
O2 1.839e-13 1.842e-13 -12.735 -12.735 0.001 (0)
|
|
O[18O] 7.337e-16 7.350e-16 -15.134 -15.134 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.260 -127.259 0.001 (0)
|
|
[13C](4) 6.503e-05
|
|
H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.185e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.154 -138.153 0.001 (0)
|
|
[14C](4) 8.361e-16
|
|
H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0)
|
|
[14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0)
|
|
CaH[14C]O3+ 1.426e-17 1.308e-17 -16.846 -16.883 -0.037 (0)
|
|
H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0)
|
|
H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0)
|
|
H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0)
|
|
Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001 (0)
|
|
[14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0)
|
|
[14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001 (0)
|
|
H[14C]O[18O]2- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0)
|
|
H[14C][18O]2O- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0)
|
|
[14C]O2[18O]-2 2.401e-21 1.682e-21 -20.620 -20.774 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.352e-16
|
|
O[18O] 7.337e-16 7.350e-16 -15.134 -15.134 0.001 (0)
|
|
[18O]2 7.320e-19 7.332e-19 -18.135 -18.135 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.40 -127.26 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.29 -138.15 -2.86 [14C]H4
|
|
[14C]O2(g) -14.38 -15.85 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.84 -18.13 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.44 -125.30 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.67 -39.82 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.84 -12.73 -2.89 O2
|
|
O[18O](g) -12.54 -15.43 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 51.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.899 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 -3.8554 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 -0.44789 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 -2.2821e-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 -1.672e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.504e-05 6.485e-05
|
|
[14C] 8.216e-16 8.192e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.348 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.450e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.295 -125.295 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.013e-40
|
|
H2 1.506e-40 1.509e-40 -39.822 -39.821 0.001 (0)
|
|
O(0) 3.656e-13
|
|
O2 1.821e-13 1.824e-13 -12.740 -12.739 0.001 (0)
|
|
O[18O] 7.266e-16 7.278e-16 -15.139 -15.138 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.252 -127.251 0.001 (0)
|
|
[13C](4) 6.504e-05
|
|
H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.153 -138.153 0.001 (0)
|
|
[14C](4) 8.216e-16
|
|
H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0)
|
|
[14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0)
|
|
CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037 (0)
|
|
H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0)
|
|
H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0)
|
|
H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0)
|
|
Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001 (0)
|
|
[14C]O[18O] 5.743e-19 5.752e-19 -18.241 -18.240 0.001 (0)
|
|
[14C]O3-2 3.941e-19 2.761e-19 -18.404 -18.559 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001 (0)
|
|
H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0)
|
|
H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0)
|
|
[14C]O2[18O]-2 2.359e-21 1.653e-21 -20.627 -20.782 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.281e-16
|
|
O[18O] 7.266e-16 7.278e-16 -15.139 -15.138 0.001 (0)
|
|
[18O]2 7.249e-19 7.261e-19 -18.140 -18.139 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.39 -127.25 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.29 -138.15 -2.86 [14C]H4
|
|
[14C]O2(g) -14.39 -15.86 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.85 -18.14 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.43 -125.29 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.67 -39.82 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.85 -12.74 -2.89 O2
|
|
O[18O](g) -12.55 -15.44 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 52.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.8563 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 -2.381 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 -3.8127 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 -0.40507 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 -2.2234e-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 -1.625e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.504e-05 6.485e-05
|
|
[14C] 8.077e-16 8.053e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.351 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.441e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.319 -125.319 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.971e-40
|
|
H2 1.486e-40 1.488e-40 -39.828 -39.827 0.001 (0)
|
|
O(0) 3.759e-13
|
|
O2 1.872e-13 1.875e-13 -12.728 -12.727 0.001 (0)
|
|
O[18O] 7.470e-16 7.482e-16 -15.127 -15.126 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.276 -127.275 0.001 (0)
|
|
[13C](4) 6.504e-05
|
|
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.185 -138.184 0.001 (0)
|
|
[14C](4) 8.077e-16
|
|
H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0)
|
|
[14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0)
|
|
CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037 (0)
|
|
H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0)
|
|
H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0)
|
|
H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0)
|
|
Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001 (0)
|
|
[14C]O[18O] 5.645e-19 5.654e-19 -18.248 -18.248 0.001 (0)
|
|
[14C]O3-2 3.874e-19 2.714e-19 -18.412 -18.566 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001 (0)
|
|
H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0)
|
|
H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0)
|
|
[14C]O2[18O]-2 2.319e-21 1.625e-21 -20.635 -20.789 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.485e-16
|
|
O[18O] 7.470e-16 7.482e-16 -15.127 -15.126 0.001 (0)
|
|
[18O]2 7.452e-19 7.464e-19 -18.128 -18.127 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.41 -127.27 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.32 -138.18 -2.86 [14C]H4
|
|
[14C]O2(g) -14.40 -15.87 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.84 -18.13 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.46 -125.32 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.68 -39.83 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.83 -12.73 -2.89 O2
|
|
O[18O](g) -12.53 -15.43 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 53.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.8151 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 -2.3397 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 -0.36369 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 -2.2443e-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 -1.7139e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.504e-05 6.485e-05
|
|
[14C] 7.942e-16 7.918e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.351 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.438e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 10
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.322 -125.322 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 2.966e-40
|
|
H2 1.483e-40 1.485e-40 -39.829 -39.828 0.001 (0)
|
|
O(0) 3.772e-13
|
|
O2 1.878e-13 1.881e-13 -12.726 -12.725 0.001 (0)
|
|
O[18O] 7.496e-16 7.508e-16 -15.125 -15.124 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.279 -127.278 0.001 (0)
|
|
[13C](4) 6.504e-05
|
|
H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.195 -138.194 0.001 (0)
|
|
[14C](4) 7.942e-16
|
|
H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0)
|
|
[14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0)
|
|
CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.906 -0.037 (0)
|
|
H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0)
|
|
H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0)
|
|
H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0)
|
|
Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001 (0)
|
|
[14C]O[18O] 5.551e-19 5.560e-19 -18.256 -18.255 0.001 (0)
|
|
[14C]O3-2 3.810e-19 2.669e-19 -18.419 -18.574 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001 (0)
|
|
H[14C]O[18O]2- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0)
|
|
H[14C][18O]2O- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0)
|
|
[14C]O2[18O]-2 2.280e-21 1.597e-21 -20.642 -20.797 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.510e-16
|
|
O[18O] 7.496e-16 7.508e-16 -15.125 -15.124 0.001 (0)
|
|
[18O]2 7.478e-19 7.490e-19 -18.126 -18.126 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.42 -127.28 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.33 -138.19 -2.86 [14C]H4
|
|
[14C]O2(g) -14.41 -15.87 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.84 -18.13 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.46 -125.32 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.68 -39.83 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.83 -12.73 -2.89 O2
|
|
O[18O](g) -12.53 -15.43 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 54.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.7752 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 -2.2998 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 -0.32366 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 -2.2804e-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 -1.6743e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.811e-16 7.788e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.345 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.443e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.270 -125.269 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.057e-40
|
|
H2 1.528e-40 1.531e-40 -39.816 -39.815 0.001 (0)
|
|
O(0) 3.551e-13
|
|
O2 1.769e-13 1.771e-13 -12.752 -12.752 0.001 (0)
|
|
O[18O] 7.057e-16 7.069e-16 -15.151 -15.151 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.226 -127.226 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.150 -138.149 0.001 (0)
|
|
[14C](4) 7.811e-16
|
|
H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0)
|
|
[14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0)
|
|
CaH[14C]O3+ 1.332e-17 1.222e-17 -16.875 -16.913 -0.037 (0)
|
|
H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0)
|
|
H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0)
|
|
H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0)
|
|
Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001 (0)
|
|
[14C]O[18O] 5.459e-19 5.468e-19 -18.263 -18.262 0.001 (0)
|
|
[14C]O3-2 3.747e-19 2.625e-19 -18.426 -18.581 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001 (0)
|
|
H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0)
|
|
H[14C][18O]2O- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0)
|
|
[14C]O2[18O]-2 2.243e-21 1.571e-21 -20.649 -20.804 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 7.071e-16
|
|
O[18O] 7.057e-16 7.069e-16 -15.151 -15.151 0.001 (0)
|
|
[18O]2 7.040e-19 7.052e-19 -18.152 -18.152 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.37 -127.23 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.29 -138.15 -2.86 [14C]H4
|
|
[14C]O2(g) -14.41 -15.88 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.86 -18.15 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.41 -125.27 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.67 -39.82 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.86 -12.75 -2.89 O2
|
|
O[18O](g) -12.56 -15.45 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 55.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.7366 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 -2.2611 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 -0.28493 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 -2.2343e-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 -1.6493e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.685e-16 7.662e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.335 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.433e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.189 -125.189 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.202e-40
|
|
H2 1.601e-40 1.604e-40 -39.796 -39.795 0.001 (0)
|
|
O(0) 3.236e-13
|
|
O2 1.612e-13 1.614e-13 -12.793 -12.792 0.001 (0)
|
|
O[18O] 6.431e-16 6.442e-16 -15.192 -15.191 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.146 -127.145 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.076 -138.076 0.001 (0)
|
|
[14C](4) 7.685e-16
|
|
H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0)
|
|
[14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0)
|
|
CaH[14C]O3+ 1.311e-17 1.202e-17 -16.882 -16.920 -0.037 (0)
|
|
H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0)
|
|
H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0)
|
|
H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0)
|
|
Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001 (0)
|
|
[14C]O[18O] 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0)
|
|
[14C]O3-2 3.686e-19 2.582e-19 -18.433 -18.588 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001 (0)
|
|
H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0)
|
|
H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0)
|
|
[14C]O2[18O]-2 2.206e-21 1.546e-21 -20.656 -20.811 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.444e-16
|
|
O[18O] 6.431e-16 6.442e-16 -15.192 -15.191 0.001 (0)
|
|
[18O]2 6.416e-19 6.426e-19 -18.193 -18.192 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.28 -127.14 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.22 -138.08 -2.86 [14C]H4
|
|
[14C]O2(g) -14.42 -15.89 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.90 -18.19 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.33 -125.19 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.90 -12.79 -2.89 O2
|
|
O[18O](g) -12.60 -15.49 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 56.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 3.17e-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 -3.6992 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 -2.2237 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 -3.6556 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 -0.24743 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 -2.2704e-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 -1.7985e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.562e-16 7.540e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.333 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.446e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.177 -125.176 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.226e-40
|
|
H2 1.613e-40 1.615e-40 -39.792 -39.792 0.001 (0)
|
|
O(0) 3.189e-13
|
|
O2 1.588e-13 1.591e-13 -12.799 -12.798 0.001 (0)
|
|
O[18O] 6.338e-16 6.348e-16 -15.198 -15.197 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.133 -127.132 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.071 -138.070 0.001 (0)
|
|
[14C](4) 7.562e-16
|
|
H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0)
|
|
[14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0)
|
|
CaH[14C]O3+ 1.290e-17 1.183e-17 -16.889 -16.927 -0.037 (0)
|
|
H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0)
|
|
H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0)
|
|
H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0)
|
|
Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001 (0)
|
|
[14C]O[18O] 5.286e-19 5.294e-19 -18.277 -18.276 0.001 (0)
|
|
[14C]O3-2 3.628e-19 2.541e-19 -18.440 -18.595 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0)
|
|
H[14C]O[18O]2- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0)
|
|
H[14C][18O]2O- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0)
|
|
[14C]O2[18O]-2 2.171e-21 1.521e-21 -20.663 -20.818 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 6.351e-16
|
|
O[18O] 6.338e-16 6.348e-16 -15.198 -15.197 0.001 (0)
|
|
[18O]2 6.323e-19 6.333e-19 -18.199 -18.198 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.27 -127.13 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.21 -138.07 -2.86 [14C]H4
|
|
[14C]O2(g) -14.43 -15.90 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.91 -18.20 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.32 -125.18 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.64 -39.79 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.91 -12.80 -2.89 O2
|
|
O[18O](g) -12.61 -15.50 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 57.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.663 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 -3.6194 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 -0.2111 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 -2.2242e-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 -1.6561e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.444e-16 7.422e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.326 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.439e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.120 -125.119 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.332e-40
|
|
H2 1.666e-40 1.669e-40 -39.778 -39.778 0.001 (0)
|
|
O(0) 2.989e-13
|
|
O2 1.488e-13 1.491e-13 -12.827 -12.827 0.001 (0)
|
|
O[18O] 5.940e-16 5.949e-16 -15.226 -15.226 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.076 -127.076 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.021 -138.020 0.001 (0)
|
|
[14C](4) 7.444e-16
|
|
H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0)
|
|
[14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0)
|
|
CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037 (0)
|
|
H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0)
|
|
H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0)
|
|
H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0)
|
|
Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001 (0)
|
|
[14C]O[18O] 5.203e-19 5.211e-19 -18.284 -18.283 0.001 (0)
|
|
[14C]O3-2 3.571e-19 2.501e-19 -18.447 -18.602 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001 (0)
|
|
H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0)
|
|
H[14C][18O]2O- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0)
|
|
[14C]O2[18O]-2 2.137e-21 1.497e-21 -20.670 -20.825 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.951e-16
|
|
O[18O] 5.940e-16 5.949e-16 -15.226 -15.226 0.001 (0)
|
|
[18O]2 5.925e-19 5.935e-19 -18.227 -18.227 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.22 -127.08 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.16 -138.02 -2.86 [14C]H4
|
|
[14C]O2(g) -14.43 -15.90 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.94 -18.23 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.26 -125.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.63 -39.78 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.93 -12.83 -2.89 O2
|
|
O[18O](g) -12.63 -15.53 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 58.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.628 permil
|
|
R(14C) 1.25496e-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 -10.759 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 -2.1523 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 -3.5843 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 -0.1759 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 -2.2623e-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 -1.5892e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.505e-05 6.486e-05
|
|
[14C] 7.329e-16 7.307e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.307 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.428e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.968 -124.967 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.637e-40
|
|
H2 1.818e-40 1.821e-40 -39.740 -39.740 0.001 (0)
|
|
O(0) 2.509e-13
|
|
O2 1.249e-13 1.252e-13 -12.903 -12.903 0.001 (0)
|
|
O[18O] 4.986e-16 4.994e-16 -15.302 -15.302 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.924 -126.924 0.001 (0)
|
|
[13C](4) 6.505e-05
|
|
H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.876 -137.875 0.001 (0)
|
|
[14C](4) 7.329e-16
|
|
H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0)
|
|
[14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0)
|
|
CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.941 -0.037 (0)
|
|
H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0)
|
|
H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0)
|
|
H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0)
|
|
Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0)
|
|
[14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0)
|
|
[14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001 (0)
|
|
H[14C]O[18O]2- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0)
|
|
H[14C][18O]2O- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0)
|
|
[14C]O2[18O]-2 2.104e-21 1.474e-21 -20.677 -20.831 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.996e-16
|
|
O[18O] 4.986e-16 4.994e-16 -15.302 -15.302 0.001 (0)
|
|
[18O]2 4.974e-19 4.982e-19 -18.303 -18.303 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.06 -126.92 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.02 -137.88 -2.86 [14C]H4
|
|
[14C]O2(g) -14.44 -15.91 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.11 -124.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 59.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.5939 permil
|
|
R(14C) 1.23589e-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 -3.5503 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 -0.14176 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 -2.2519e-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 -1.8275e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.506e-05 6.487e-05
|
|
[14C] 7.217e-16 7.196e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.306 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.436e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.956 -124.955 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.662e-40
|
|
H2 1.831e-40 1.834e-40 -39.737 -39.737 0.001 (0)
|
|
O(0) 2.474e-13
|
|
O2 1.232e-13 1.234e-13 -12.909 -12.909 0.001 (0)
|
|
O[18O] 4.917e-16 4.925e-16 -15.308 -15.308 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.912 -126.912 0.001 (0)
|
|
[13C](4) 6.506e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.870 -137.870 0.001 (0)
|
|
[14C](4) 7.217e-16
|
|
H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0)
|
|
[14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0)
|
|
CaH[14C]O3+ 1.231e-17 1.129e-17 -16.910 -16.947 -0.037 (0)
|
|
H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0)
|
|
H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0)
|
|
H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0)
|
|
Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001 (0)
|
|
[14C]O[18O] 5.045e-19 5.053e-19 -18.297 -18.296 0.001 (0)
|
|
[14C]O3-2 3.462e-19 2.425e-19 -18.461 -18.615 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0)
|
|
Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001 (0)
|
|
H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0)
|
|
H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0)
|
|
[14C]O2[18O]-2 2.072e-21 1.452e-21 -20.684 -20.838 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.927e-16
|
|
O[18O] 4.917e-16 4.925e-16 -15.308 -15.308 0.001 (0)
|
|
[18O]2 4.905e-19 4.913e-19 -18.309 -18.309 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.05 -126.91 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.01 -137.87 -2.86 [14C]H4
|
|
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.10 -124.96 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.91 -2.89 O2
|
|
O[18O](g) -12.72 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 60.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.5609 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 -2.0852 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 -3.5173 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 -0.10865 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 -2.2619e-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 -1.7147e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.506e-05 6.487e-05
|
|
[14C] 7.109e-16 7.089e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.293 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.425e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.852 -124.851 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.889e-40
|
|
H2 1.944e-40 1.947e-40 -39.711 -39.711 0.001 (0)
|
|
O(0) 2.195e-13
|
|
O2 1.093e-13 1.095e-13 -12.961 -12.961 0.001 (0)
|
|
O[18O] 4.361e-16 4.368e-16 -15.360 -15.360 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.808 -126.807 0.001 (0)
|
|
[13C](4) 6.506e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.773 -137.772 0.001 (0)
|
|
[14C](4) 7.109e-16
|
|
H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0)
|
|
[14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0)
|
|
CaH[14C]O3+ 1.213e-17 1.112e-17 -16.916 -16.954 -0.037 (0)
|
|
H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0)
|
|
H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0)
|
|
H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0)
|
|
Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001 (0)
|
|
[14C]O[18O] 4.969e-19 4.977e-19 -18.304 -18.303 0.001 (0)
|
|
[14C]O3-2 3.410e-19 2.389e-19 -18.467 -18.622 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001 (0)
|
|
H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0)
|
|
H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0)
|
|
[14C]O2[18O]-2 2.041e-21 1.430e-21 -20.690 -20.845 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.370e-16
|
|
O[18O] 4.361e-16 4.368e-16 -15.360 -15.360 0.001 (0)
|
|
[18O]2 4.351e-19 4.358e-19 -18.361 -18.361 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.95 -126.81 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.91 -137.77 -2.86 [14C]H4
|
|
[14C]O2(g) -14.45 -15.92 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.07 -18.36 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.99 -124.85 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.56 -39.71 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.07 -12.96 -2.89 O2
|
|
O[18O](g) -12.77 -15.66 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 61.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.5289 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 -2.0531 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 -0.07651 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 -2.2589e-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 -1.6943e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.506e-05 6.487e-05
|
|
[14C] 7.005e-16 6.984e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.289 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.417e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.822 -124.821 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.956e-40
|
|
H2 1.978e-40 1.981e-40 -39.704 -39.703 0.001 (0)
|
|
O(0) 2.121e-13
|
|
O2 1.056e-13 1.058e-13 -12.976 -12.976 0.001 (0)
|
|
O[18O] 4.214e-16 4.221e-16 -15.375 -15.375 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.778 -126.778 0.001 (0)
|
|
[13C](4) 6.506e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.749 -137.749 0.001 (0)
|
|
[14C](4) 7.005e-16
|
|
H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0)
|
|
[14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0)
|
|
CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037 (0)
|
|
H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0)
|
|
H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0)
|
|
H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0)
|
|
Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001 (0)
|
|
[14C]O[18O] 4.896e-19 4.904e-19 -18.310 -18.309 0.001 (0)
|
|
[14C]O3-2 3.360e-19 2.354e-19 -18.474 -18.628 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001 (0)
|
|
H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0)
|
|
H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0)
|
|
[14C]O2[18O]-2 2.011e-21 1.409e-21 -20.697 -20.851 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.223e-16
|
|
O[18O] 4.214e-16 4.221e-16 -15.375 -15.375 0.001 (0)
|
|
[18O]2 4.204e-19 4.211e-19 -18.376 -18.376 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.92 -126.78 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.89 -137.75 -2.86 [14C]H4
|
|
[14C]O2(g) -14.46 -15.93 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.09 -18.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.96 -124.82 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.55 -39.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.08 -12.98 -2.89 O2
|
|
O[18O](g) -12.78 -15.68 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 62.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.4978 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 -2.022 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 -0.045306 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 -2.2756e-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 -1.7917e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.506e-05 6.487e-05
|
|
[14C] 6.903e-16 6.883e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.270 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.413e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.668 -124.667 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.322e-40
|
|
H2 2.161e-40 2.165e-40 -39.665 -39.665 0.001 (0)
|
|
O(0) 1.776e-13
|
|
O2 8.845e-14 8.860e-14 -13.053 -13.053 0.001 (0)
|
|
O[18O] 3.530e-16 3.535e-16 -15.452 -15.452 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.624 -126.624 0.001 (0)
|
|
[13C](4) 6.506e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.602 -137.601 0.001 (0)
|
|
[14C](4) 6.903e-16
|
|
H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0)
|
|
[14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0)
|
|
CaH[14C]O3+ 1.177e-17 1.080e-17 -16.929 -16.967 -0.037 (0)
|
|
H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0)
|
|
H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0)
|
|
H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0)
|
|
Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0)
|
|
[14C]O[18O] 4.825e-19 4.833e-19 -18.317 -18.316 0.001 (0)
|
|
[14C]O3-2 3.311e-19 2.320e-19 -18.480 -18.635 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001 (0)
|
|
H[14C]O[18O]2- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0)
|
|
H[14C][18O]2O- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0)
|
|
[14C]O2[18O]-2 1.982e-21 1.388e-21 -20.703 -20.857 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.537e-16
|
|
O[18O] 3.530e-16 3.535e-16 -15.452 -15.452 0.001 (0)
|
|
[18O]2 3.521e-19 3.527e-19 -18.453 -18.453 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.76 -126.62 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.74 -137.60 -2.86 [14C]H4
|
|
[14C]O2(g) -14.47 -15.93 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.16 -18.45 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.81 -124.67 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.51 -39.66 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.16 -13.05 -2.89 O2
|
|
O[18O](g) -12.86 -15.75 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 63.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.4676 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 -1.9917 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 -0.014995 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 -2.248e-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 -1.6402e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.804e-16 6.784e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.281 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.418e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.761 -124.760 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.098e-40
|
|
H2 2.049e-40 2.052e-40 -39.688 -39.688 0.001 (0)
|
|
O(0) 1.976e-13
|
|
O2 9.841e-14 9.857e-14 -13.007 -13.006 0.001 (0)
|
|
O[18O] 3.927e-16 3.933e-16 -15.406 -15.405 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.717 -126.716 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.701 -137.700 0.001 (0)
|
|
[14C](4) 6.804e-16
|
|
H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0)
|
|
[14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0)
|
|
CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037 (0)
|
|
H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0)
|
|
H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0)
|
|
H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0)
|
|
Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0)
|
|
[14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0)
|
|
[14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001 (0)
|
|
H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0)
|
|
H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0)
|
|
[14C]O2[18O]-2 1.954e-21 1.369e-21 -20.709 -20.864 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.935e-16
|
|
O[18O] 3.927e-16 3.933e-16 -15.406 -15.405 0.001 (0)
|
|
[18O]2 3.918e-19 3.924e-19 -18.407 -18.406 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.86 -126.72 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.84 -137.70 -2.86 [14C]H4
|
|
[14C]O2(g) -14.47 -15.94 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.12 -18.41 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.90 -124.76 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.54 -39.69 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.11 -13.01 -2.89 O2
|
|
O[18O](g) -12.81 -15.71 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 64.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.4383 permil
|
|
R(14C) 1.14862e-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 -1.9623 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 -3.3946 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 0.014461 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 -2.2425e-09 0
|
|
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
|
|
Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.7476e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.708e-16 6.688e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.284 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.452e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.787 -124.786 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.036e-40
|
|
H2 2.018e-40 2.022e-40 -39.695 -39.694 0.001 (0)
|
|
O(0) 2.037e-13
|
|
O2 1.014e-13 1.016e-13 -12.994 -12.993 0.001 (0)
|
|
O[18O] 4.048e-16 4.054e-16 -15.393 -15.392 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.743 -126.743 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.733 -137.732 0.001 (0)
|
|
[14C](4) 6.708e-16
|
|
H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0)
|
|
[14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0)
|
|
CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037 (0)
|
|
H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0)
|
|
H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0)
|
|
H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0)
|
|
Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001 (0)
|
|
[14C]O[18O] 4.688e-19 4.696e-19 -18.329 -18.328 0.001 (0)
|
|
[14C]O3-2 3.218e-19 2.254e-19 -18.492 -18.647 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001 (0)
|
|
H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0)
|
|
H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0)
|
|
[14C]O2[18O]-2 1.926e-21 1.349e-21 -20.715 -20.870 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.056e-16
|
|
O[18O] 4.048e-16 4.054e-16 -15.393 -15.392 0.001 (0)
|
|
[18O]2 4.038e-19 4.044e-19 -18.394 -18.393 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.88 -126.74 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.87 -137.73 -2.86 [14C]H4
|
|
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.10 -18.39 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.93 -124.79 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.54 -39.69 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.10 -12.99 -2.89 O2
|
|
O[18O](g) -12.80 -15.69 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 65.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.4097 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 0.043096 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 -2.2902e-09 0
|
|
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 -1.6757e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.614e-16 6.595e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.278 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.429e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.736 -124.735 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.156e-40
|
|
H2 2.078e-40 2.082e-40 -39.682 -39.682 0.001 (0)
|
|
O(0) 1.921e-13
|
|
O2 9.566e-14 9.582e-14 -13.019 -13.019 0.001 (0)
|
|
O[18O] 3.817e-16 3.823e-16 -15.418 -15.418 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.692 -126.692 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.688 -137.688 0.001 (0)
|
|
[14C](4) 6.614e-16
|
|
H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0)
|
|
[14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0)
|
|
CaH[14C]O3+ 1.128e-17 1.035e-17 -16.948 -16.985 -0.037 (0)
|
|
H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0)
|
|
H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0)
|
|
H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0)
|
|
Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001 (0)
|
|
[14C]O[18O] 4.623e-19 4.631e-19 -18.335 -18.334 0.001 (0)
|
|
[14C]O3-2 3.173e-19 2.223e-19 -18.499 -18.653 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001 (0)
|
|
H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0)
|
|
[14C]O2[18O]-2 1.899e-21 1.330e-21 -20.721 -20.876 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.825e-16
|
|
O[18O] 3.817e-16 3.823e-16 -15.418 -15.418 0.001 (0)
|
|
[18O]2 3.808e-19 3.814e-19 -18.419 -18.419 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.83 -126.69 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.83 -137.69 -2.86 [14C]H4
|
|
[14C]O2(g) -14.48 -15.95 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.13 -18.42 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.88 -124.74 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.53 -39.68 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.13 -13.02 -2.89 O2
|
|
O[18O](g) -12.83 -15.72 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 66.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.382 permil
|
|
R(14C) 1.11706e-13 9.4998 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 -3.3383 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 0.070946 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 -2.2317e-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 -1.8064e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.524e-16 6.505e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.287 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.452e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.811 -124.810 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.982e-40
|
|
H2 1.991e-40 1.994e-40 -39.701 -39.700 0.001 (0)
|
|
O(0) 2.093e-13
|
|
O2 1.042e-13 1.044e-13 -12.982 -12.981 0.001 (0)
|
|
O[18O] 4.159e-16 4.166e-16 -15.381 -15.380 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.767 -126.766 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.769 -137.768 0.001 (0)
|
|
[14C](4) 6.524e-16
|
|
H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0)
|
|
[14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0)
|
|
CaH[14C]O3+ 1.113e-17 1.021e-17 -16.954 -16.991 -0.037 (0)
|
|
H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0)
|
|
H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0)
|
|
H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0)
|
|
Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001 (0)
|
|
[14C]O[18O] 4.560e-19 4.567e-19 -18.341 -18.340 0.001 (0)
|
|
[14C]O3-2 3.129e-19 2.192e-19 -18.505 -18.659 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001 (0)
|
|
H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0)
|
|
H[14C][18O]2O- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0)
|
|
[14C]O2[18O]-2 1.873e-21 1.312e-21 -20.727 -20.882 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.167e-16
|
|
O[18O] 4.159e-16 4.166e-16 -15.381 -15.380 0.001 (0)
|
|
[18O]2 4.149e-19 4.155e-19 -18.382 -18.381 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.91 -126.77 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.91 -137.77 -2.86 [14C]H4
|
|
[14C]O2(g) -14.49 -15.96 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.09 -18.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.95 -124.81 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.55 -39.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.09 -12.98 -2.89 O2
|
|
O[18O](g) -12.79 -15.68 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 67.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.355 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 -10.488 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 -1.8789 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 -3.3113 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 0.098041 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 -2.2625e-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 -1.6357e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.435e-16 6.416e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.291 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.435e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.839 -124.838 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.918e-40
|
|
H2 1.959e-40 1.962e-40 -39.708 -39.707 0.001 (0)
|
|
O(0) 2.162e-13
|
|
O2 1.077e-13 1.079e-13 -12.968 -12.967 0.001 (0)
|
|
O[18O] 4.297e-16 4.304e-16 -15.367 -15.366 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.795 -126.794 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.803 -137.802 0.001 (0)
|
|
[14C](4) 6.435e-16
|
|
H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0)
|
|
[14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0)
|
|
CaH[14C]O3+ 1.098e-17 1.007e-17 -16.960 -16.997 -0.037 (0)
|
|
H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0)
|
|
H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0)
|
|
H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0)
|
|
Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001 (0)
|
|
[14C]O[18O] 4.498e-19 4.505e-19 -18.347 -18.346 0.001 (0)
|
|
[14C]O3-2 3.087e-19 2.163e-19 -18.510 -18.665 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001 (0)
|
|
H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0)
|
|
H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0)
|
|
[14C]O2[18O]-2 1.848e-21 1.294e-21 -20.733 -20.888 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.305e-16
|
|
O[18O] 4.297e-16 4.304e-16 -15.367 -15.366 0.001 (0)
|
|
[18O]2 4.287e-19 4.294e-19 -18.368 -18.367 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.93 -126.79 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.94 -137.80 -2.86 [14C]H4
|
|
[14C]O2(g) -14.50 -15.97 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.08 -18.37 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.98 -124.84 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.56 -39.71 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.07 -12.97 -2.89 O2
|
|
O[18O](g) -12.77 -15.67 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 68.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.3287 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 -1.8526 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 -3.285 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 0.12441 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 -2.283e-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 -1.682e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.507e-05 6.488e-05
|
|
[14C] 6.349e-16 6.331e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.301 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.431e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.922 -124.921 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.734e-40
|
|
H2 1.867e-40 1.870e-40 -39.729 -39.728 0.001 (0)
|
|
O(0) 2.379e-13
|
|
O2 1.185e-13 1.187e-13 -12.926 -12.926 0.001 (0)
|
|
O[18O] 4.728e-16 4.736e-16 -15.325 -15.325 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.878 -126.878 0.001 (0)
|
|
[13C](4) 6.507e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.892 -137.891 0.001 (0)
|
|
[14C](4) 6.349e-16
|
|
H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0)
|
|
[14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0)
|
|
CaH[14C]O3+ 1.083e-17 9.935e-18 -16.965 -17.003 -0.037 (0)
|
|
H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0)
|
|
H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0)
|
|
H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0)
|
|
Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001 (0)
|
|
[14C]O[18O] 4.438e-19 4.445e-19 -18.353 -18.352 0.001 (0)
|
|
[14C]O3-2 3.046e-19 2.134e-19 -18.516 -18.671 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001 (0)
|
|
H[14C]O[18O]2- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0)
|
|
H[14C][18O]2O- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0)
|
|
[14C]O2[18O]-2 1.823e-21 1.277e-21 -20.739 -20.894 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.738e-16
|
|
O[18O] 4.728e-16 4.736e-16 -15.325 -15.325 0.001 (0)
|
|
[18O]2 4.717e-19 4.725e-19 -18.326 -18.326 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.02 -126.88 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.03 -137.89 -2.86 [14C]H4
|
|
[14C]O2(g) -14.50 -15.97 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.04 -18.33 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.06 -124.92 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.58 -39.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.03 -12.93 -2.89 O2
|
|
O[18O](g) -12.73 -15.63 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 69.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.3031 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 0.15009 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 -2.2301e-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 -1.7191e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 6.265e-16 6.247e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.304 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.431e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.940 -124.939 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.697e-40
|
|
H2 1.848e-40 1.851e-40 -39.733 -39.732 0.001 (0)
|
|
O(0) 2.428e-13
|
|
O2 1.209e-13 1.211e-13 -12.917 -12.917 0.001 (0)
|
|
O[18O] 4.825e-16 4.833e-16 -15.316 -15.316 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.896 -126.895 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.915 -137.915 0.001 (0)
|
|
[14C](4) 6.265e-16
|
|
H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0)
|
|
[14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0)
|
|
CaH[14C]O3+ 1.069e-17 9.804e-18 -16.971 -17.009 -0.037 (0)
|
|
H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0)
|
|
H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0)
|
|
H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0)
|
|
Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001 (0)
|
|
[14C]O[18O] 4.379e-19 4.386e-19 -18.359 -18.358 0.001 (0)
|
|
[14C]O3-2 3.006e-19 2.106e-19 -18.522 -18.677 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001 (0)
|
|
H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0)
|
|
H[14C][18O]2O- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0)
|
|
H[14C][18O]O[18O]- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0)
|
|
[14C]O2[18O]-2 1.799e-21 1.260e-21 -20.745 -20.900 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.835e-16
|
|
O[18O] 4.825e-16 4.833e-16 -15.316 -15.316 0.001 (0)
|
|
[18O]2 4.814e-19 4.822e-19 -18.318 -18.317 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.04 -126.90 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.05 -137.91 -2.86 [14C]H4
|
|
[14C]O2(g) -14.51 -15.98 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.03 -18.32 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.08 -124.94 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.58 -39.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.92 -2.89 O2
|
|
O[18O](g) -12.72 -15.62 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 70.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.2782 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 -1.802 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 -3.2345 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 0.1751 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 -2.2691e-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 -1.7915e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 6.184e-16 6.166e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.313 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.416e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.013 -125.012 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.545e-40
|
|
H2 1.772e-40 1.775e-40 -39.751 -39.751 0.001 (0)
|
|
O(0) 2.641e-13
|
|
O2 1.315e-13 1.317e-13 -12.881 -12.880 0.001 (0)
|
|
O[18O] 5.248e-16 5.256e-16 -15.280 -15.279 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.969 -126.968 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.994 -137.993 0.001 (0)
|
|
[14C](4) 6.184e-16
|
|
H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0)
|
|
[14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0)
|
|
CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0)
|
|
H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0)
|
|
H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0)
|
|
H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0)
|
|
Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0)
|
|
[14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0)
|
|
[14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001 (0)
|
|
H[14C]O[18O]2- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0)
|
|
H[14C][18O]2O- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0)
|
|
[14C]O2[18O]-2 1.776e-21 1.244e-21 -20.751 -20.905 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.258e-16
|
|
O[18O] 5.248e-16 5.256e-16 -15.280 -15.279 0.001 (0)
|
|
[18O]2 5.235e-19 5.244e-19 -18.281 -18.280 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.11 -126.97 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.13 -137.99 -2.86 [14C]H4
|
|
[14C]O2(g) -14.51 -15.98 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.99 -18.28 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.15 -125.01 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.99 -12.88 -2.89 O2
|
|
O[18O](g) -12.69 -15.58 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 71.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.2539 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 -1.7777 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 0.19946 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 -2.2689e-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 -1.7417e-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 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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 6.104e-16 6.087e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.309 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.415e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.986 -124.985 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.600e-40
|
|
H2 1.800e-40 1.803e-40 -39.745 -39.744 0.001 (0)
|
|
O(0) 2.560e-13
|
|
O2 1.275e-13 1.277e-13 -12.895 -12.894 0.001 (0)
|
|
O[18O] 5.087e-16 5.096e-16 -15.293 -15.293 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.942 -126.941 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.973 -137.972 0.001 (0)
|
|
[14C](4) 6.104e-16
|
|
H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0)
|
|
[14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0)
|
|
CaH[14C]O3+ 1.041e-17 9.552e-18 -16.982 -17.020 -0.037 (0)
|
|
H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0)
|
|
H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0)
|
|
H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0)
|
|
Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001 (0)
|
|
[14C]O[18O] 4.267e-19 4.274e-19 -18.370 -18.369 0.001 (0)
|
|
[14C]O3-2 2.928e-19 2.051e-19 -18.533 -18.688 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001 (0)
|
|
H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0)
|
|
H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0)
|
|
[14C]O2[18O]-2 1.753e-21 1.228e-21 -20.756 -20.911 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.098e-16
|
|
O[18O] 5.087e-16 5.096e-16 -15.293 -15.293 0.001 (0)
|
|
[18O]2 5.075e-19 5.084e-19 -18.295 -18.294 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.08 -126.94 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.11 -137.97 -2.86 [14C]H4
|
|
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.00 -18.29 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.12 -124.98 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.00 -12.89 -2.89 O2
|
|
O[18O](g) -12.70 -15.59 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 72.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.2302 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 -1.754 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 0.22321 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 -2.2623e-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 -1.6153e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 6.027e-16 6.009e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.304 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.413e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.946 -124.945 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.683e-40
|
|
H2 1.842e-40 1.845e-40 -39.735 -39.734 0.001 (0)
|
|
O(0) 2.446e-13
|
|
O2 1.218e-13 1.220e-13 -12.914 -12.914 0.001 (0)
|
|
O[18O] 4.860e-16 4.868e-16 -15.313 -15.313 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.902 -126.901 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.939 -137.938 0.001 (0)
|
|
[14C](4) 6.027e-16
|
|
H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0)
|
|
[14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0)
|
|
CaH[14C]O3+ 1.028e-17 9.431e-18 -16.988 -17.025 -0.037 (0)
|
|
H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0)
|
|
H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0)
|
|
H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0)
|
|
Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001 (0)
|
|
[14C]O[18O] 4.212e-19 4.219e-19 -18.375 -18.375 0.001 (0)
|
|
[14C]O3-2 2.891e-19 2.025e-19 -18.539 -18.693 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001 (0)
|
|
H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0)
|
|
H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0)
|
|
[14C]O2[18O]-2 1.730e-21 1.212e-21 -20.762 -20.916 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.870e-16
|
|
O[18O] 4.860e-16 4.868e-16 -15.313 -15.313 0.001 (0)
|
|
[18O]2 4.849e-19 4.857e-19 -18.314 -18.314 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.04 -126.90 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.08 -137.94 -2.86 [14C]H4
|
|
[14C]O2(g) -14.52 -15.99 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.09 -124.95 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.58 -39.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.91 -2.89 O2
|
|
O[18O](g) -12.72 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 73.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.2072 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 -1.7309 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 -3.1635 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 0.24636 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 -2.251e-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 -1.6691e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 5.951e-16 5.934e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.303 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.411e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.936 -124.935 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.706e-40
|
|
H2 1.853e-40 1.856e-40 -39.732 -39.731 0.001 (0)
|
|
O(0) 2.417e-13
|
|
O2 1.204e-13 1.205e-13 -12.920 -12.919 0.001 (0)
|
|
O[18O] 4.802e-16 4.810e-16 -15.319 -15.318 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.892 -126.891 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.934 -137.933 0.001 (0)
|
|
[14C](4) 5.951e-16
|
|
H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0)
|
|
[14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0)
|
|
CaH[14C]O3+ 1.015e-17 9.313e-18 -16.993 -17.031 -0.037 (0)
|
|
H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0)
|
|
H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0)
|
|
H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0)
|
|
Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001 (0)
|
|
[14C]O[18O] 4.160e-19 4.167e-19 -18.381 -18.380 0.001 (0)
|
|
[14C]O3-2 2.855e-19 2.000e-19 -18.544 -18.699 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001 (0)
|
|
H[14C]O[18O]2- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0)
|
|
H[14C][18O]2O- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0)
|
|
[14C]O2[18O]-2 1.709e-21 1.197e-21 -20.767 -20.922 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.812e-16
|
|
O[18O] 4.802e-16 4.810e-16 -15.319 -15.318 0.001 (0)
|
|
[18O]2 4.791e-19 4.799e-19 -18.320 -18.319 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.03 -126.89 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.07 -137.93 -2.86 [14C]H4
|
|
[14C]O2(g) -14.53 -16.00 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.03 -18.32 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.07 -124.93 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.58 -39.73 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.03 -12.92 -2.89 O2
|
|
O[18O](g) -12.73 -15.62 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 74.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.1847 permil
|
|
R(14C) 1.00648e-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 -3.141 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 0.26894 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 -2.2664e-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 -1.8132e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 5.878e-16 5.861e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.307 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.426e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.971 -124.971 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.630e-40
|
|
H2 1.815e-40 1.818e-40 -39.741 -39.740 0.001 (0)
|
|
O(0) 2.518e-13
|
|
O2 1.254e-13 1.256e-13 -12.902 -12.901 0.001 (0)
|
|
O[18O] 5.005e-16 5.013e-16 -15.301 -15.300 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.927 -126.927 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.975 -137.974 0.001 (0)
|
|
[14C](4) 5.878e-16
|
|
H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0)
|
|
[14C]O2 9.879e-17 9.896e-17 -16.005 -16.005 0.001 (0)
|
|
CaH[14C]O3+ 1.003e-17 9.197e-18 -16.999 -17.036 -0.037 (0)
|
|
H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0)
|
|
H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0)
|
|
H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0)
|
|
Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001 (0)
|
|
[14C]O[18O] 4.108e-19 4.115e-19 -18.386 -18.386 0.001 (0)
|
|
[14C]O3-2 2.820e-19 1.975e-19 -18.550 -18.704 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0)
|
|
CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001 (0)
|
|
H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0)
|
|
H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0)
|
|
[14C]O2[18O]-2 1.688e-21 1.182e-21 -20.773 -20.927 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.015e-16
|
|
O[18O] 5.005e-16 5.013e-16 -15.301 -15.300 0.001 (0)
|
|
[18O]2 4.993e-19 5.001e-19 -18.302 -18.301 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.07 -126.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.11 -137.97 -2.86 [14C]H4
|
|
[14C]O2(g) -14.54 -16.00 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.11 -124.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 75.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.1627 permil
|
|
R(14C) 9.94173e-14 8.4547 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 0.29097 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 -2.2455e-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 -1.6934e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.508e-05 6.489e-05
|
|
[14C] 5.806e-16 5.789e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.307 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.408e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.971 -124.970 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.631e-40
|
|
H2 1.815e-40 1.818e-40 -39.741 -39.740 0.001 (0)
|
|
O(0) 2.517e-13
|
|
O2 1.254e-13 1.256e-13 -12.902 -12.901 0.001 (0)
|
|
O[18O] 5.002e-16 5.010e-16 -15.301 -15.300 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.927 -126.926 0.001 (0)
|
|
[13C](4) 6.508e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.980 -137.979 0.001 (0)
|
|
[14C](4) 5.806e-16
|
|
H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0)
|
|
[14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0)
|
|
CaH[14C]O3+ 9.904e-18 9.085e-18 -17.004 -17.042 -0.037 (0)
|
|
H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0)
|
|
H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0)
|
|
H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0)
|
|
Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001 (0)
|
|
[14C]O[18O] 4.058e-19 4.065e-19 -18.392 -18.391 0.001 (0)
|
|
[14C]O3-2 2.785e-19 1.951e-19 -18.555 -18.710 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001 (0)
|
|
H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0)
|
|
H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0)
|
|
[14C]O2[18O]-2 1.667e-21 1.168e-21 -20.778 -20.933 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.012e-16
|
|
O[18O] 5.002e-16 5.010e-16 -15.301 -15.300 0.001 (0)
|
|
[18O]2 4.990e-19 4.998e-19 -18.302 -18.301 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.07 -126.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.12 -137.98 -2.86 [14C]H4
|
|
[14C]O2(g) -14.54 -16.01 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.11 -124.97 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 76.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.1413 permil
|
|
R(14C) 9.82167e-14 8.3526 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 -1.6649 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 -3.0976 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 0.31246 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 -2.2217e-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 -1.7663e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.736e-16 5.719e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.308 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.409e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.978 -124.977 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.617e-40
|
|
H2 1.809e-40 1.812e-40 -39.743 -39.742 0.001 (0)
|
|
O(0) 2.536e-13
|
|
O2 1.263e-13 1.265e-13 -12.899 -12.898 0.001 (0)
|
|
O[18O] 5.040e-16 5.048e-16 -15.298 -15.297 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.934 -126.933 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.992 -137.991 0.001 (0)
|
|
[14C](4) 5.736e-16
|
|
H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0)
|
|
[14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0)
|
|
CaH[14C]O3+ 9.784e-18 8.975e-18 -17.009 -17.047 -0.037 (0)
|
|
H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0)
|
|
H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0)
|
|
H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0)
|
|
Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001 (0)
|
|
[14C]O[18O] 4.009e-19 4.016e-19 -18.397 -18.396 0.001 (0)
|
|
[14C]O3-2 2.751e-19 1.928e-19 -18.560 -18.715 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001 (0)
|
|
H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0)
|
|
H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0)
|
|
[14C]O2[18O]-2 1.647e-21 1.154e-21 -20.783 -20.938 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.050e-16
|
|
O[18O] 5.040e-16 5.048e-16 -15.298 -15.297 0.001 (0)
|
|
[18O]2 5.028e-19 5.036e-19 -18.299 -18.298 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.07 -126.93 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.13 -137.99 -2.86 [14C]H4
|
|
[14C]O2(g) -14.55 -16.02 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.01 -18.30 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.12 -124.98 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.01 -12.90 -2.89 O2
|
|
O[18O](g) -12.71 -15.60 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 77.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.1204 permil
|
|
R(14C) 9.70448e-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 -1.644 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 -3.0767 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 0.33345 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 -2.2273e-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 -1.678e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.667e-16 5.651e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.315 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.408e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.029 -125.029 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.511e-40
|
|
H2 1.755e-40 1.758e-40 -39.756 -39.755 0.001 (0)
|
|
O(0) 2.692e-13
|
|
O2 1.341e-13 1.343e-13 -12.873 -12.872 0.001 (0)
|
|
O[18O] 5.350e-16 5.359e-16 -15.272 -15.271 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.985 -126.985 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.049 -138.048 0.001 (0)
|
|
[14C](4) 5.667e-16
|
|
H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0)
|
|
[14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0)
|
|
CaH[14C]O3+ 9.667e-18 8.868e-18 -17.015 -17.052 -0.037 (0)
|
|
H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0)
|
|
H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0)
|
|
H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0)
|
|
Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001 (0)
|
|
[14C]O[18O] 3.961e-19 3.968e-19 -18.402 -18.401 0.001 (0)
|
|
[14C]O3-2 2.719e-19 1.905e-19 -18.566 -18.720 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001 (0)
|
|
H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0)
|
|
H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0)
|
|
[14C]O2[18O]-2 1.627e-21 1.140e-21 -20.789 -20.943 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.361e-16
|
|
O[18O] 5.350e-16 5.359e-16 -15.272 -15.271 0.001 (0)
|
|
[18O]2 5.337e-19 5.346e-19 -18.273 -18.272 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.12 -126.98 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.19 -138.05 -2.86 [14C]H4
|
|
[14C]O2(g) -14.55 -16.02 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.98 -18.27 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.17 -125.03 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.60 -39.75 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.98 -12.87 -2.89 O2
|
|
O[18O](g) -12.68 -15.57 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 78.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.1 permil
|
|
R(14C) 9.59005e-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- 9.61837e-14 8.1797 pmc
|
|
R(18O) CO3-2 1.99520e-03 -4.9869 permil
|
|
R(13C) CO3-2 1.11460e-02 -3.0563 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 0.35394 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 -2.2647e-09 0
|
|
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 -1.6872e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.600e-16 5.584e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.306 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.402e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.957 -124.956 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.661e-40
|
|
H2 1.831e-40 1.834e-40 -39.737 -39.737 0.001 (0)
|
|
O(0) 2.476e-13
|
|
O2 1.233e-13 1.235e-13 -12.909 -12.908 0.001 (0)
|
|
O[18O] 4.920e-16 4.928e-16 -15.308 -15.307 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.913 -126.912 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.981 -137.980 0.001 (0)
|
|
[14C](4) 5.600e-16
|
|
H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0)
|
|
[14C]O2 9.413e-17 9.429e-17 -16.026 -16.026 0.001 (0)
|
|
CaH[14C]O3+ 9.553e-18 8.763e-18 -17.020 -17.057 -0.037 (0)
|
|
H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0)
|
|
H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0)
|
|
H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0)
|
|
Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0)
|
|
[14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0)
|
|
[14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0)
|
|
H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0)
|
|
H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0)
|
|
[14C]O2[18O]-2 1.608e-21 1.127e-21 -20.794 -20.948 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.930e-16
|
|
O[18O] 4.920e-16 4.928e-16 -15.308 -15.307 0.001 (0)
|
|
[18O]2 4.908e-19 4.916e-19 -18.309 -18.308 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.05 -126.91 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.12 -137.98 -2.86 [14C]H4
|
|
[14C]O2(g) -14.56 -16.03 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.02 -18.31 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.10 -124.96 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.59 -39.74 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.02 -12.91 -2.89 O2
|
|
O[18O](g) -12.72 -15.61 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 79.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.08 permil
|
|
R(14C) 9.47829e-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 -10.215 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 0.37395 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 -2.2666e-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 -1.775e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.535e-16 5.519e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.319 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.420e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -125.061 -125.060 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.448e-40
|
|
H2 1.724e-40 1.727e-40 -39.763 -39.763 0.001 (0)
|
|
O(0) 2.791e-13
|
|
O2 1.390e-13 1.392e-13 -12.857 -12.856 0.001 (0)
|
|
O[18O] 5.547e-16 5.556e-16 -15.256 -15.255 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -127.017 -127.016 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -138.090 -138.090 0.001 (0)
|
|
[14C](4) 5.535e-16
|
|
H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0)
|
|
[14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0)
|
|
CaH[14C]O3+ 9.442e-18 8.661e-18 -17.025 -17.062 -0.037 (0)
|
|
H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0)
|
|
H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0)
|
|
H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0)
|
|
Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001 (0)
|
|
[14C]O[18O] 3.869e-19 3.875e-19 -18.412 -18.412 0.001 (0)
|
|
[14C]O3-2 2.655e-19 1.860e-19 -18.576 -18.730 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001 (0)
|
|
H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0)
|
|
H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0)
|
|
[14C]O2[18O]-2 1.589e-21 1.113e-21 -20.799 -20.953 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 5.558e-16
|
|
O[18O] 5.547e-16 5.556e-16 -15.256 -15.255 0.001 (0)
|
|
[18O]2 5.534e-19 5.543e-19 -18.257 -18.256 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -124.16 -127.02 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.23 -138.09 -2.86 [14C]H4
|
|
[14C]O2(g) -14.56 -16.03 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O]
|
|
[18O]2(g) -15.97 -18.26 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.20 -125.06 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.61 -39.76 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -9.96 -12.86 -2.89 O2
|
|
O[18O](g) -12.66 -15.56 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 80.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.0605 permil
|
|
R(14C) 9.36910e-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 0.3935 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 -2.2702e-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 -1.8672e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.471e-16 5.455e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.296 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.403e-15
|
|
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 mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.880 -124.880 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.825e-40
|
|
H2 1.913e-40 1.916e-40 -39.718 -39.718 0.001 (0)
|
|
O(0) 2.268e-13
|
|
O2 1.129e-13 1.131e-13 -12.947 -12.946 0.001 (0)
|
|
O[18O] 4.506e-16 4.514e-16 -15.346 -15.345 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.836 -126.836 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.915 -137.914 0.001 (0)
|
|
[14C](4) 5.471e-16
|
|
H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0)
|
|
[14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0)
|
|
CaH[14C]O3+ 9.333e-18 8.562e-18 -17.030 -17.067 -0.037 (0)
|
|
H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0)
|
|
H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0)
|
|
H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0)
|
|
Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001 (0)
|
|
[14C]O[18O] 3.824e-19 3.831e-19 -18.417 -18.417 0.001 (0)
|
|
[14C]O3-2 2.625e-19 1.839e-19 -18.581 -18.735 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001 (0)
|
|
H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0)
|
|
H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0)
|
|
[14C]O2[18O]-2 1.571e-21 1.101e-21 -20.804 -20.958 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.515e-16
|
|
O[18O] 4.506e-16 4.514e-16 -15.346 -15.345 0.001 (0)
|
|
[18O]2 4.495e-19 4.503e-19 -18.347 -18.347 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.98 -126.84 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.05 -137.91 -2.86 [14C]H4
|
|
[14C]O2(g) -14.57 -16.04 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.06 -18.35 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.02 -124.88 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.57 -39.72 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.05 -12.95 -2.89 O2
|
|
O[18O](g) -12.75 -15.65 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 81.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.0415 permil
|
|
R(14C) 9.26240e-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 -1.565 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 -2.9978 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 0.4126 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 -2.2389e-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 -1.6044e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.409e-16 5.393e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.276 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.423e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.721 -124.720 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.194e-40
|
|
H2 2.097e-40 2.100e-40 -39.678 -39.678 0.001 (0)
|
|
O(0) 1.887e-13
|
|
O2 9.396e-14 9.411e-14 -13.027 -13.026 0.001 (0)
|
|
O[18O] 3.749e-16 3.755e-16 -15.426 -15.425 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.677 -126.676 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.760 -137.759 0.001 (0)
|
|
[14C](4) 5.409e-16
|
|
H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0)
|
|
[14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0)
|
|
CaH[14C]O3+ 9.227e-18 8.464e-18 -17.035 -17.072 -0.037 (0)
|
|
H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0)
|
|
H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0)
|
|
H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0)
|
|
Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001 (0)
|
|
[14C]O[18O] 3.781e-19 3.787e-19 -18.422 -18.422 0.001 (0)
|
|
[14C]O3-2 2.595e-19 1.818e-19 -18.586 -18.740 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0)
|
|
Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001 (0)
|
|
H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0)
|
|
H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0)
|
|
[14C]O2[18O]-2 1.553e-21 1.088e-21 -20.809 -20.963 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.757e-16
|
|
O[18O] 3.749e-16 3.755e-16 -15.426 -15.425 0.001 (0)
|
|
[18O]2 3.740e-19 3.746e-19 -18.427 -18.426 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.82 -126.68 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.90 -137.76 -2.86 [14C]H4
|
|
[14C]O2(g) -14.57 -16.04 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.14 -18.43 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.86 -124.72 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.53 -39.68 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.13 -13.03 -2.89 O2
|
|
O[18O](g) -12.83 -15.73 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 82.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -3.0229 permil
|
|
R(14C) 9.15811e-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 -2.9792 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 0.43128 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 -2.2734e-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 -1.7243e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.348e-16 5.333e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.245 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.437e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.473 -124.472 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.838e-40
|
|
H2 2.419e-40 2.423e-40 -39.616 -39.616 0.001 (0)
|
|
O(0) 1.418e-13
|
|
O2 7.062e-14 7.073e-14 -13.151 -13.150 0.001 (0)
|
|
O[18O] 2.818e-16 2.822e-16 -15.550 -15.549 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.429 -126.428 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.517 -137.516 0.001 (0)
|
|
[14C](4) 5.348e-16
|
|
H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0)
|
|
[14C]O2 8.989e-17 9.004e-17 -16.046 -16.046 0.001 (0)
|
|
CaH[14C]O3+ 9.123e-18 8.369e-18 -17.040 -17.077 -0.037 (0)
|
|
H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0)
|
|
H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0)
|
|
H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0)
|
|
Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001 (0)
|
|
[14C]O[18O] 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0)
|
|
[14C]O3-2 2.566e-19 1.797e-19 -18.591 -18.745 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001 (0)
|
|
H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0)
|
|
H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0)
|
|
[14C]O2[18O]-2 1.536e-21 1.076e-21 -20.814 -20.968 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.823e-16
|
|
O[18O] 2.818e-16 2.822e-16 -15.550 -15.549 0.001 (0)
|
|
[18O]2 2.811e-19 2.816e-19 -18.551 -18.550 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.57 -126.43 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.66 -137.52 -2.86 [14C]H4
|
|
[14C]O2(g) -14.58 -16.05 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.26 -18.55 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.61 -124.47 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.47 -39.62 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.26 -13.15 -2.89 O2
|
|
O[18O](g) -12.96 -15.85 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 83.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 5.11e-26 7.75e-22
|
|
|
|
--------------------------------Isotope Ratios---------------------------------
|
|
|
|
Isotope Ratio Ratio Input Units
|
|
|
|
R(18O) 1.99520e-03 -4.9847 permil
|
|
R(13C) 1.11466e-02 -3.0047 permil
|
|
R(14C) 9.05613e-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 -1.5281 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 -2.961 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 0.44954 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 -2.2755e-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 -1.5316e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.509e-05 6.490e-05
|
|
[14C] 5.289e-16 5.273e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.255 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.431e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.555 -124.555 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.612e-40
|
|
H2 2.306e-40 2.310e-40 -39.637 -39.636 0.001 (0)
|
|
O(0) 1.560e-13
|
|
O2 7.769e-14 7.782e-14 -13.110 -13.109 0.001 (0)
|
|
O[18O] 3.100e-16 3.105e-16 -15.509 -15.508 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.511 -126.511 0.001 (0)
|
|
[13C](4) 6.509e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.605 -137.604 0.001 (0)
|
|
[14C](4) 5.289e-16
|
|
H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0)
|
|
[14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0)
|
|
CaH[14C]O3+ 9.021e-18 8.276e-18 -17.045 -17.082 -0.037 (0)
|
|
H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0)
|
|
H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0)
|
|
H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0)
|
|
Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001 (0)
|
|
[14C]O[18O] 3.697e-19 3.703e-19 -18.432 -18.431 0.001 (0)
|
|
[14C]O3-2 2.537e-19 1.777e-19 -18.596 -18.750 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001 (0)
|
|
H[14C]O[18O]2- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0)
|
|
H[14C][18O]2O- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0)
|
|
[14C]O2[18O]-2 1.519e-21 1.064e-21 -20.819 -20.973 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.106e-16
|
|
O[18O] 3.100e-16 3.105e-16 -15.509 -15.508 0.001 (0)
|
|
[18O]2 3.093e-19 3.098e-19 -18.510 -18.509 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.65 -126.51 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.74 -137.60 -2.86 [14C]H4
|
|
[14C]O2(g) -14.58 -16.05 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.22 -18.51 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.69 -124.55 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.49 -39.64 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.22 -13.11 -2.89 O2
|
|
O[18O](g) -12.92 -15.81 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 84.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9869 permil
|
|
R(14C) 8.95640e-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 -1.5103 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 -2.9432 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 0.4674 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 -2.2807e-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 -1.6341e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.230e-16 5.215e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.262 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.412e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.609 -124.608 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.473e-40
|
|
H2 2.237e-40 2.240e-40 -39.650 -39.650 0.001 (0)
|
|
O(0) 1.658e-13
|
|
O2 8.258e-14 8.272e-14 -13.083 -13.082 0.001 (0)
|
|
O[18O] 3.295e-16 3.301e-16 -15.482 -15.481 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.564 -126.564 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.663 -137.662 0.001 (0)
|
|
[14C](4) 5.230e-16
|
|
H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0)
|
|
[14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0)
|
|
CaH[14C]O3+ 8.922e-18 8.184e-18 -17.050 -17.087 -0.037 (0)
|
|
H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0)
|
|
H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0)
|
|
H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0)
|
|
Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001 (0)
|
|
[14C]O[18O] 3.656e-19 3.662e-19 -18.437 -18.436 0.001 (0)
|
|
[14C]O3-2 2.509e-19 1.758e-19 -18.600 -18.755 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001 (0)
|
|
H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0)
|
|
H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0)
|
|
[14C]O2[18O]-2 1.502e-21 1.052e-21 -20.823 -20.978 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.302e-16
|
|
O[18O] 3.295e-16 3.301e-16 -15.482 -15.481 0.001 (0)
|
|
[18O]2 3.288e-19 3.293e-19 -18.483 -18.482 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.70 -126.56 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.80 -137.66 -2.86 [14C]H4
|
|
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.19 -18.48 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.75 -124.61 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.50 -39.65 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.19 -13.08 -2.89 O2
|
|
O[18O](g) -12.89 -15.78 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 85.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9695 permil
|
|
R(14C) 8.85885e-14 7.5338 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 -2.9258 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 0.48487 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 -2.2558e-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 -1.68e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.173e-16 5.158e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.227 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.395e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.329 -124.328 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.255e-40
|
|
H2 2.627e-40 2.632e-40 -39.580 -39.580 0.001 (0)
|
|
O(0) 1.202e-13
|
|
O2 5.985e-14 5.995e-14 -13.223 -13.222 0.001 (0)
|
|
O[18O] 2.388e-16 2.392e-16 -15.622 -15.621 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.285 -126.284 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.388 -137.387 0.001 (0)
|
|
[14C](4) 5.173e-16
|
|
H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0)
|
|
[14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0)
|
|
CaH[14C]O3+ 8.825e-18 8.095e-18 -17.054 -17.092 -0.037 (0)
|
|
H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0)
|
|
H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0)
|
|
H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0)
|
|
Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001 (0)
|
|
[14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0)
|
|
[14C]O3-2 2.482e-19 1.739e-19 -18.605 -18.760 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001 (0)
|
|
H[14C]O[18O]2- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
H[14C][18O]2O- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0)
|
|
[14C]O2[18O]-2 1.485e-21 1.041e-21 -20.828 -20.983 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.393e-16
|
|
O[18O] 2.388e-16 2.392e-16 -15.622 -15.621 0.001 (0)
|
|
[18O]2 2.383e-19 2.386e-19 -18.623 -18.622 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.42 -126.28 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.53 -137.39 -2.86 [14C]H4
|
|
[14C]O2(g) -14.59 -16.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.33 -18.62 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.47 -124.33 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.43 -39.58 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.33 -13.22 -2.89 O2
|
|
O[18O](g) -13.03 -15.92 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 86.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9524 permil
|
|
R(14C) 8.76340e-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 -1.4758 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 0.50196 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 -2.2669e-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 -1.7921e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.118e-16 5.103e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.211 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.391e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.197 -124.196 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.670e-40
|
|
H2 2.835e-40 2.840e-40 -39.547 -39.547 0.001 (0)
|
|
O(0) 1.032e-13
|
|
O2 5.139e-14 5.148e-14 -13.289 -13.288 0.001 (0)
|
|
O[18O] 2.051e-16 2.054e-16 -15.688 -15.687 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.153 -126.152 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.260 -137.259 0.001 (0)
|
|
[14C](4) 5.118e-16
|
|
H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0)
|
|
[14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0)
|
|
CaH[14C]O3+ 8.730e-18 8.008e-18 -17.059 -17.096 -0.037 (0)
|
|
H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0)
|
|
H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0)
|
|
H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0)
|
|
Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001 (0)
|
|
[14C]O[18O] 3.577e-19 3.583e-19 -18.446 -18.446 0.001 (0)
|
|
[14C]O3-2 2.455e-19 1.720e-19 -18.610 -18.765 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001 (0)
|
|
H[14C]O[18O]2- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0)
|
|
H[14C][18O]2O- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0)
|
|
[14C]O2[18O]-2 1.469e-21 1.029e-21 -20.833 -20.987 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.055e-16
|
|
O[18O] 2.051e-16 2.054e-16 -15.688 -15.687 0.001 (0)
|
|
[18O]2 2.046e-19 2.049e-19 -18.689 -18.688 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.29 -126.15 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.40 -137.26 -2.86 [14C]H4
|
|
[14C]O2(g) -14.60 -16.06 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.40 -18.69 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.34 -124.20 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.40 -39.55 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.40 -13.29 -2.89 O2
|
|
O[18O](g) -13.10 -15.99 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 87.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9358 permil
|
|
R(14C) 8.66998e-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 -1.4591 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 -2.8921 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 0.51869 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 -2.2489e-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 -1.825e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.063e-16 5.048e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.221 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.386e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.279 -124.279 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.407e-40
|
|
H2 2.703e-40 2.708e-40 -39.568 -39.567 0.001 (0)
|
|
O(0) 1.135e-13
|
|
O2 5.653e-14 5.662e-14 -13.248 -13.247 0.001 (0)
|
|
O[18O] 2.256e-16 2.259e-16 -15.647 -15.646 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.235 -126.235 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.348 -137.347 0.001 (0)
|
|
[14C](4) 5.063e-16
|
|
H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0)
|
|
[14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0)
|
|
CaH[14C]O3+ 8.637e-18 7.923e-18 -17.064 -17.101 -0.037 (0)
|
|
H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0)
|
|
H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0)
|
|
H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0)
|
|
Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0)
|
|
[14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0)
|
|
[14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001 (0)
|
|
H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0)
|
|
H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0)
|
|
[14C]O2[18O]-2 1.454e-21 1.018e-21 -20.837 -20.992 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.260e-16
|
|
O[18O] 2.256e-16 2.259e-16 -15.647 -15.646 0.001 (0)
|
|
[18O]2 2.250e-19 2.254e-19 -18.648 -18.647 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.37 -126.23 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.49 -137.35 -2.86 [14C]H4
|
|
[14C]O2(g) -14.60 -16.07 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.36 -18.65 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.42 -124.28 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.42 -39.57 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.35 -13.25 -2.89 O2
|
|
O[18O](g) -13.05 -15.95 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 88.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9195 permil
|
|
R(14C) 8.57853e-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 -2.8758 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 0.53506 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 -2.2669e-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 -1.6332e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 5.010e-16 4.995e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.222 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.399e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.286 -124.285 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.387e-40
|
|
H2 2.694e-40 2.698e-40 -39.570 -39.569 0.001 (0)
|
|
O(0) 1.143e-13
|
|
O2 5.694e-14 5.704e-14 -13.245 -13.244 0.001 (0)
|
|
O[18O] 2.272e-16 2.276e-16 -15.644 -15.643 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.242 -126.241 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.358 -137.358 0.001 (0)
|
|
[14C](4) 5.010e-16
|
|
H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0)
|
|
[14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0)
|
|
CaH[14C]O3+ 8.546e-18 7.839e-18 -17.068 -17.106 -0.037 (0)
|
|
H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0)
|
|
H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0)
|
|
H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0)
|
|
Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001 (0)
|
|
[14C]O[18O] 3.502e-19 3.507e-19 -18.456 -18.455 0.001 (0)
|
|
[14C]O3-2 2.403e-19 1.684e-19 -18.619 -18.774 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001 (0)
|
|
H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0)
|
|
H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0)
|
|
[14C]O2[18O]-2 1.438e-21 1.008e-21 -20.842 -20.997 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.277e-16
|
|
O[18O] 2.272e-16 2.276e-16 -15.644 -15.643 0.001 (0)
|
|
[18O]2 2.267e-19 2.271e-19 -18.645 -18.644 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.38 -126.24 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.50 -137.36 -2.86 [14C]H4
|
|
[14C]O2(g) -14.61 -16.07 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.35 -18.64 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.42 -124.28 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.42 -39.57 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.35 -13.24 -2.89 O2
|
|
O[18O](g) -13.05 -15.94 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 89.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.9035 permil
|
|
R(14C) 8.48899e-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 -2.8598 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 0.5511 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 -2.2582e-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 -1.7552e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 4.957e-16 4.943e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.196 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.410e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.081 -124.081 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.059e-40
|
|
H2 3.030e-40 3.035e-40 -39.519 -39.518 0.001 (0)
|
|
O(0) 9.038e-14
|
|
O2 4.501e-14 4.508e-14 -13.347 -13.346 0.001 (0)
|
|
O[18O] 1.796e-16 1.799e-16 -15.746 -15.745 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.037 -126.037 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.159 -137.158 0.001 (0)
|
|
[14C](4) 4.957e-16
|
|
H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0)
|
|
[14C]O2 8.333e-17 8.346e-17 -16.079 -16.079 0.001 (0)
|
|
CaH[14C]O3+ 8.456e-18 7.757e-18 -17.073 -17.110 -0.037 (0)
|
|
H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0)
|
|
H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0)
|
|
H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0)
|
|
Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001 (0)
|
|
[14C]O[18O] 3.465e-19 3.471e-19 -18.460 -18.460 0.001 (0)
|
|
[14C]O3-2 2.378e-19 1.666e-19 -18.624 -18.778 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001 (0)
|
|
H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0)
|
|
H[14C][18O]2O- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0)
|
|
[14C]O2[18O]-2 1.423e-21 9.972e-22 -20.847 -21.001 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.800e-16
|
|
O[18O] 1.796e-16 1.799e-16 -15.746 -15.745 0.001 (0)
|
|
[18O]2 1.792e-19 1.795e-19 -18.747 -18.746 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.18 -126.04 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.30 -137.16 -2.86 [14C]H4
|
|
[14C]O2(g) -14.61 -16.08 -1.47 [14C]O2
|
|
[14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.46 -18.75 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.22 -124.08 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.37 -39.52 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.45 -13.35 -2.89 O2
|
|
O[18O](g) -13.15 -16.05 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 90.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8878 permil
|
|
R(14C) 8.40130e-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 -1.4111 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 0.5668 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 -2.2546e-09 0
|
|
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 -1.7746e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 4.906e-16 4.892e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.212 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.421e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.210 -124.209 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.627e-40
|
|
H2 2.813e-40 2.818e-40 -39.551 -39.550 0.001 (0)
|
|
O(0) 1.048e-13
|
|
O2 5.220e-14 5.228e-14 -13.282 -13.282 0.001 (0)
|
|
O[18O] 2.083e-16 2.086e-16 -15.681 -15.681 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.166 -126.165 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.292 -137.291 0.001 (0)
|
|
[14C](4) 4.906e-16
|
|
H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0)
|
|
[14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0)
|
|
CaH[14C]O3+ 8.369e-18 7.677e-18 -17.077 -17.115 -0.037 (0)
|
|
H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0)
|
|
H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0)
|
|
H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0)
|
|
Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001 (0)
|
|
[14C]O[18O] 3.429e-19 3.435e-19 -18.465 -18.464 0.001 (0)
|
|
[14C]O3-2 2.354e-19 1.649e-19 -18.628 -18.783 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001 (0)
|
|
H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0)
|
|
H[14C][18O]2O- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0)
|
|
[14C]O2[18O]-2 1.409e-21 9.869e-22 -20.851 -21.006 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.087e-16
|
|
O[18O] 2.083e-16 2.086e-16 -15.681 -15.681 0.001 (0)
|
|
[18O]2 2.078e-19 2.081e-19 -18.682 -18.682 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.31 -126.17 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.43 -137.29 -2.86 [14C]H4
|
|
[14C]O2(g) -14.61 -16.08 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.39 -18.68 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.35 -124.21 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.40 -39.55 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.39 -13.28 -2.89 O2
|
|
O[18O](g) -13.09 -15.98 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 91.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8725 permil
|
|
R(14C) 8.31541e-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 -10.009 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 0.58218 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 -2.2582e-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 -1.7452e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 4.856e-16 4.842e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.190 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.434e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.030 -124.029 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 6.242e-40
|
|
H2 3.121e-40 3.126e-40 -39.506 -39.505 0.001 (0)
|
|
O(0) 8.517e-14
|
|
O2 4.242e-14 4.249e-14 -13.372 -13.372 0.001 (0)
|
|
O[18O] 1.693e-16 1.695e-16 -15.771 -15.771 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -125.986 -125.985 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.116 -137.115 0.001 (0)
|
|
[14C](4) 4.856e-16
|
|
H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0)
|
|
[14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0)
|
|
CaH[14C]O3+ 8.283e-18 7.599e-18 -17.082 -17.119 -0.037 (0)
|
|
H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0)
|
|
H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0)
|
|
H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0)
|
|
Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001 (0)
|
|
[14C]O[18O] 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0)
|
|
[14C]O3-2 2.329e-19 1.632e-19 -18.633 -18.787 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001 (0)
|
|
H[14C]O[18O]2- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0)
|
|
H[14C][18O]2O- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0)
|
|
[14C]O2[18O]-2 1.394e-21 9.768e-22 -20.856 -21.010 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.696e-16
|
|
O[18O] 1.693e-16 1.695e-16 -15.771 -15.771 0.001 (0)
|
|
[18O]2 1.689e-19 1.691e-19 -18.772 -18.772 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.13 -125.99 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.26 -137.12 -2.86 [14C]H4
|
|
[14C]O2(g) -14.62 -16.09 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.48 -18.77 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.17 -124.03 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.36 -39.51 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.48 -13.37 -2.89 O2
|
|
O[18O](g) -13.18 -16.07 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 92.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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) 4.48e-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) 1.11483e-02 -2.8575 permil
|
|
R(14C) 8.23125e-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 -1.3807 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 -2.8138 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 0.59725 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 -2.2673e-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 -1.4585e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.510e-05 6.491e-05
|
|
[14C] 4.807e-16 4.793e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.201 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.440e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.121 -124.121 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.922e-40
|
|
H2 2.961e-40 2.966e-40 -39.529 -39.528 0.001 (0)
|
|
O(0) 9.462e-14
|
|
O2 4.712e-14 4.720e-14 -13.327 -13.326 0.001 (0)
|
|
O[18O] 1.880e-16 1.884e-16 -15.726 -15.725 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.077 -126.076 0.001 (0)
|
|
[13C](4) 6.510e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.212 -137.211 0.001 (0)
|
|
[14C](4) 4.807e-16
|
|
H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0)
|
|
[14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0)
|
|
CaH[14C]O3+ 8.200e-18 7.522e-18 -17.086 -17.124 -0.037 (0)
|
|
H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0)
|
|
H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0)
|
|
H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0)
|
|
Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001 (0)
|
|
[14C]O[18O] 3.360e-19 3.365e-19 -18.474 -18.473 0.001 (0)
|
|
[14C]O3-2 2.306e-19 1.615e-19 -18.637 -18.792 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001 (0)
|
|
H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0)
|
|
H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0)
|
|
[14C]O2[18O]-2 1.380e-21 9.669e-22 -20.860 -21.015 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 1.884e-16
|
|
O[18O] 1.880e-16 1.884e-16 -15.726 -15.725 0.001 (0)
|
|
[18O]2 1.876e-19 1.879e-19 -18.727 -18.726 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.22 -126.08 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.35 -137.21 -2.86 [14C]H4
|
|
[14C]O2(g) -14.62 -16.09 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.44 -18.73 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.26 -124.12 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.38 -39.53 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.43 -13.33 -2.89 O2
|
|
O[18O](g) -13.13 -16.03 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 93.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8428 permil
|
|
R(14C) 8.14878e-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 -9.979 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 -2.7991 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 0.61202 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 -2.2521e-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 -1.6585e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.759e-16 4.745e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.219 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.452e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.262 -124.261 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.461e-40
|
|
H2 2.731e-40 2.735e-40 -39.564 -39.563 0.001 (0)
|
|
O(0) 1.113e-13
|
|
O2 5.541e-14 5.550e-14 -13.256 -13.256 0.001 (0)
|
|
O[18O] 2.211e-16 2.215e-16 -15.655 -15.655 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.218 -126.217 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.357 -137.356 0.001 (0)
|
|
[14C](4) 4.759e-16
|
|
H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0)
|
|
[14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0)
|
|
CaH[14C]O3+ 8.117e-18 7.446e-18 -17.091 -17.128 -0.037 (0)
|
|
H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0)
|
|
H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0)
|
|
H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0)
|
|
Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0)
|
|
[14C]O[18O] 3.326e-19 3.332e-19 -18.478 -18.477 0.001 (0)
|
|
[14C]O3-2 2.283e-19 1.599e-19 -18.642 -18.796 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001 (0)
|
|
H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0)
|
|
H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0)
|
|
[14C]O2[18O]-2 1.366e-21 9.572e-22 -20.864 -21.019 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.215e-16
|
|
O[18O] 2.211e-16 2.215e-16 -15.655 -15.655 0.001 (0)
|
|
[18O]2 2.206e-19 2.209e-19 -18.656 -18.656 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.36 -126.22 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.50 -137.36 -2.86 [14C]H4
|
|
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.37 -18.66 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.40 -124.26 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.41 -39.56 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.36 -13.26 -2.89 O2
|
|
O[18O](g) -13.06 -15.96 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 94.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8283 permil
|
|
R(14C) 8.06795e-14 6.8612 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 -9.9647 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 -1.3515 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 0.6265 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 -2.246e-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 -1.7237e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.712e-16 4.698e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.220 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.448e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.271 -124.270 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 5.434e-40
|
|
H2 2.717e-40 2.722e-40 -39.566 -39.565 0.001 (0)
|
|
O(0) 1.124e-13
|
|
O2 5.596e-14 5.606e-14 -13.252 -13.251 0.001 (0)
|
|
O[18O] 2.233e-16 2.237e-16 -15.651 -15.650 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.226 -126.226 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.370 -137.369 0.001 (0)
|
|
[14C](4) 4.712e-16
|
|
H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0)
|
|
[14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0)
|
|
CaH[14C]O3+ 8.037e-18 7.373e-18 -17.095 -17.132 -0.037 (0)
|
|
H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0)
|
|
H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0)
|
|
H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0)
|
|
Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0)
|
|
[14C]O[18O] 3.293e-19 3.299e-19 -18.482 -18.482 0.001 (0)
|
|
[14C]O3-2 2.260e-19 1.583e-19 -18.646 -18.800 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001 (0)
|
|
H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0)
|
|
H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0)
|
|
[14C]O2[18O]-2 1.353e-21 9.477e-22 -20.869 -21.023 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.238e-16
|
|
O[18O] 2.233e-16 2.237e-16 -15.651 -15.650 0.001 (0)
|
|
[18O]2 2.228e-19 2.232e-19 -18.652 -18.651 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.37 -126.23 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.51 -137.37 -2.86 [14C]H4
|
|
[14C]O2(g) -14.63 -16.10 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.36 -18.65 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.41 -124.27 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.42 -39.57 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.36 -13.25 -2.89 O2
|
|
O[18O](g) -13.06 -15.95 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 95.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8142 permil
|
|
R(14C) 7.98870e-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 -2.7705 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 0.64069 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 -2.2419e-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 -1.7959e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.665e-16 4.652e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.249 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.451e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.504 -124.504 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.750e-40
|
|
H2 2.375e-40 2.379e-40 -39.624 -39.624 0.001 (0)
|
|
O(0) 1.471e-13
|
|
O2 7.324e-14 7.336e-14 -13.135 -13.135 0.001 (0)
|
|
O[18O] 2.923e-16 2.927e-16 -15.534 -15.534 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.460 -126.459 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.608 -137.607 0.001 (0)
|
|
[14C](4) 4.665e-16
|
|
H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0)
|
|
[14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0)
|
|
CaH[14C]O3+ 7.958e-18 7.300e-18 -17.099 -17.137 -0.037 (0)
|
|
H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0)
|
|
H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0)
|
|
H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0)
|
|
Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001 (0)
|
|
[14C]O[18O] 3.261e-19 3.266e-19 -18.487 -18.486 0.001 (0)
|
|
[14C]O3-2 2.238e-19 1.568e-19 -18.650 -18.805 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001 (0)
|
|
H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0)
|
|
H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0)
|
|
[14C]O2[18O]-2 1.340e-21 9.384e-22 -20.873 -21.028 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 2.928e-16
|
|
O[18O] 2.923e-16 2.927e-16 -15.534 -15.534 0.001 (0)
|
|
[18O]2 2.916e-19 2.920e-19 -18.535 -18.535 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.60 -126.46 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.75 -137.61 -2.86 [14C]H4
|
|
[14C]O2(g) -14.64 -16.10 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.24 -18.53 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.64 -124.50 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.47 -39.62 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.24 -13.13 -2.89 O2
|
|
O[18O](g) -12.94 -15.83 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 96.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.8003 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 -9.9369 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 0.6546 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 -2.2836e-09 0
|
|
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 -1.8389e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.620e-16 4.606e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.263 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.435e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.617 -124.616 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.453e-40
|
|
H2 2.226e-40 2.230e-40 -39.652 -39.652 0.001 (0)
|
|
O(0) 1.674e-13
|
|
O2 8.335e-14 8.349e-14 -13.079 -13.078 0.001 (0)
|
|
O[18O] 3.326e-16 3.331e-16 -15.478 -15.477 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.572 -126.572 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.725 -137.724 0.001 (0)
|
|
[14C](4) 4.620e-16
|
|
H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0)
|
|
[14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0)
|
|
CaH[14C]O3+ 7.881e-18 7.229e-18 -17.103 -17.141 -0.037 (0)
|
|
H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0)
|
|
H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0)
|
|
H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0)
|
|
Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001 (0)
|
|
[14C]O[18O] 3.229e-19 3.234e-19 -18.491 -18.490 0.001 (0)
|
|
[14C]O3-2 2.216e-19 1.553e-19 -18.654 -18.809 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001 (0)
|
|
H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0)
|
|
H[14C][18O]2O- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0)
|
|
[14C]O2[18O]-2 1.327e-21 9.293e-22 -20.877 -21.032 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.333e-16
|
|
O[18O] 3.326e-16 3.331e-16 -15.478 -15.477 0.001 (0)
|
|
[18O]2 3.318e-19 3.323e-19 -18.479 -18.478 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.71 -126.57 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.86 -137.72 -2.86 [14C]H4
|
|
[14C]O2(g) -14.64 -16.11 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.19 -18.48 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.76 -124.62 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.50 -39.65 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.19 -13.08 -2.89 O2
|
|
O[18O](g) -12.89 -15.78 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 97.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.7867 permil
|
|
R(14C) 7.83479e-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 -9.9234 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 0.66825 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 -2.2399e-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 -1.8026e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.575e-16 4.562e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.276 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.432e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.720 -124.719 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 4.195e-40
|
|
H2 2.098e-40 2.101e-40 -39.678 -39.678 0.001 (0)
|
|
O(0) 1.885e-13
|
|
O2 9.390e-14 9.405e-14 -13.027 -13.027 0.001 (0)
|
|
O[18O] 3.747e-16 3.753e-16 -15.426 -15.426 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.676 -126.675 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.832 -137.832 0.001 (0)
|
|
[14C](4) 4.575e-16
|
|
H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0)
|
|
[14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0)
|
|
CaH[14C]O3+ 7.805e-18 7.159e-18 -17.108 -17.145 -0.037 (0)
|
|
H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0)
|
|
H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0)
|
|
H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0)
|
|
Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001 (0)
|
|
[14C]O[18O] 3.198e-19 3.203e-19 -18.495 -18.494 0.001 (0)
|
|
[14C]O3-2 2.195e-19 1.538e-19 -18.659 -18.813 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001 (0)
|
|
H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0)
|
|
H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0)
|
|
[14C]O2[18O]-2 1.314e-21 9.203e-22 -20.881 -21.036 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 3.754e-16
|
|
O[18O] 3.747e-16 3.753e-16 -15.426 -15.426 0.001 (0)
|
|
[18O]2 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.82 -126.68 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2
|
|
[14C]H4(g) -134.97 -137.83 -2.86 [14C]H4
|
|
[14C]O2(g) -14.64 -16.11 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.14 -18.43 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.86 -124.72 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.53 -39.68 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.13 -13.03 -2.89 O2
|
|
O[18O](g) -12.83 -15.73 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 98.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.7734 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 -2.7297 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 0.68164 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 -2.2736e-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 -1.6696e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.532e-16 4.519e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.296 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.429e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.881 -124.880 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.824e-40
|
|
H2 1.912e-40 1.915e-40 -39.719 -39.718 0.001 (0)
|
|
O(0) 2.269e-13
|
|
O2 1.130e-13 1.132e-13 -12.947 -12.946 0.001 (0)
|
|
O[18O] 4.510e-16 4.517e-16 -15.346 -15.345 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.837 -126.836 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.997 -137.997 0.001 (0)
|
|
[14C](4) 4.532e-16
|
|
H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0)
|
|
[14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0)
|
|
CaH[14C]O3+ 7.730e-18 7.091e-18 -17.112 -17.149 -0.037 (0)
|
|
H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0)
|
|
H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0)
|
|
H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0)
|
|
Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001 (0)
|
|
[14C]O[18O] 3.167e-19 3.173e-19 -18.499 -18.499 0.001 (0)
|
|
[14C]O3-2 2.174e-19 1.523e-19 -18.663 -18.817 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001 (0)
|
|
H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0)
|
|
H[14C][18O]2O- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0)
|
|
[14C]O2[18O]-2 1.301e-21 9.116e-22 -20.886 -21.040 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.519e-16
|
|
O[18O] 4.510e-16 4.517e-16 -15.346 -15.345 0.001 (0)
|
|
[18O]2 4.499e-19 4.506e-19 -18.347 -18.346 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.98 -126.84 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.14 -138.00 -2.86 [14C]H4
|
|
[14C]O2(g) -14.65 -16.12 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.06 -18.35 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.02 -124.88 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.57 -39.72 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.05 -12.95 -2.89 O2
|
|
O[18O](g) -12.75 -15.65 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 99.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 -2.7603 permil
|
|
R(14C) 7.68669e-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 -2.7166 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 0.69477 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 -2.2519e-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 -1.7802e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.489e-16 4.476e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.288 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.454e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.816 -124.815 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.970e-40
|
|
H2 1.985e-40 1.988e-40 -39.702 -39.701 0.001 (0)
|
|
O(0) 2.105e-13
|
|
O2 1.048e-13 1.050e-13 -12.979 -12.979 0.001 (0)
|
|
O[18O] 4.183e-16 4.190e-16 -15.378 -15.378 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.772 -126.771 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.936 -137.936 0.001 (0)
|
|
[14C](4) 4.489e-16
|
|
H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0)
|
|
[14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0)
|
|
CaH[14C]O3+ 7.657e-18 7.024e-18 -17.116 -17.153 -0.037 (0)
|
|
H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0)
|
|
H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0)
|
|
H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0)
|
|
Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0)
|
|
[14C]O[18O] 3.138e-19 3.143e-19 -18.503 -18.503 0.001 (0)
|
|
[14C]O3-2 2.153e-19 1.509e-19 -18.667 -18.821 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001 (0)
|
|
H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0)
|
|
H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0)
|
|
[14C]O2[18O]-2 1.289e-21 9.029e-22 -20.890 -21.044 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.192e-16
|
|
O[18O] 4.183e-16 4.190e-16 -15.378 -15.378 0.001 (0)
|
|
[18O]2 4.173e-19 4.180e-19 -18.380 -18.379 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.91 -126.77 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.08 -137.94 -2.86 [14C]H4
|
|
[14C]O2(g) -14.65 -16.12 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.09 -18.38 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -121.96 -124.82 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.55 -39.70 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.09 -12.98 -2.89 O2
|
|
O[18O](g) -12.79 -15.68 -2.89 O[18O]
|
|
|
|
|
|
Reaction step 100.
|
|
|
|
Using solution 1.
|
|
Using solid solution assemblage 1. With [14C]
|
|
Using reaction 1.
|
|
|
|
Reaction 1.
|
|
|
|
5.000e-04 moles of the following reaction have been added:
|
|
|
|
Relative
|
|
Reactant moles
|
|
|
|
CaCO2[18O](s) 0.00608
|
|
CaCO[18O]2(s) 0.00001
|
|
CaC[18O]3(s) 0.00000
|
|
Ca[13C]O2[18O](s) 0.00007
|
|
Ca[13C]O3(s) 0.01101
|
|
Ca[13C]O[18O]2(s) 0.00000
|
|
Ca[13C][18O]3(s) 0.00000
|
|
Calcite 0.98283
|
|
|
|
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 2.57e-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 -2.7474 permil
|
|
R(14C) 7.61473e-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 -9.8844 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 -1.2705 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 0.70766 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 -2.2421e-09 0
|
|
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
|
|
Alpha 18O HCO3-/H2O(l) 1 -8.4377e-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 -1.6502e-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
|
|
|
|
C 5.840e-03 5.823e-03
|
|
Ca 2.451e-03 2.444e-03
|
|
[13C] 6.511e-05 6.492e-05
|
|
[14C] 4.447e-16 4.434e-16
|
|
[18O] 1.109e-01 1.106e-01
|
|
|
|
----------------------------Description of solution----------------------------
|
|
|
|
pH = 6.989 Charge balance
|
|
pe = 11.295 Adjusted to redox equilibrium
|
|
Activity of water = 0.998
|
|
Ionic strength = 7.138e-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) = -2.443e-15
|
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
|
Iterations = 9
|
|
Total H = 1.110126e+02
|
|
Total O = 5.540996e+01
|
|
|
|
----------------------------Distribution of species----------------------------
|
|
|
|
Log Log Log mole V
|
|
Species Molality Activity Molality Activity Gamma cm3/mol
|
|
|
|
H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 (0)
|
|
OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0)
|
|
H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07
|
|
C(-4) 0.000e+00
|
|
CH4 0.000e+00 0.000e+00 -124.869 -124.869 0.001 (0)
|
|
C(4) 5.840e-03
|
|
HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0)
|
|
CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0)
|
|
CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0)
|
|
Ca 2.451e-03
|
|
Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0)
|
|
CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0)
|
|
CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0)
|
|
H(0) 3.850e-40
|
|
H2 1.925e-40 1.928e-40 -39.716 -39.715 0.001 (0)
|
|
O(0) 2.239e-13
|
|
O2 1.115e-13 1.117e-13 -12.953 -12.952 0.001 (0)
|
|
O[18O] 4.449e-16 4.457e-16 -15.352 -15.351 0.001 (0)
|
|
[13C](-4) 0.000e+00
|
|
[13C]H4 0.000e+00 0.000e+00 -126.825 -126.824 0.001 (0)
|
|
[13C](4) 6.511e-05
|
|
H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0)
|
|
[13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0)
|
|
CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0)
|
|
H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0)
|
|
Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0)
|
|
[13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0)
|
|
[13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0)
|
|
CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0)
|
|
Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0)
|
|
H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0)
|
|
[13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0)
|
|
[14C](-4) 0.000e+00
|
|
[14C]H4 0.000e+00 0.000e+00 -137.994 -137.993 0.001 (0)
|
|
[14C](4) 4.447e-16
|
|
H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0)
|
|
[14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0)
|
|
CaH[14C]O3+ 7.585e-18 6.958e-18 -17.120 -17.157 -0.037 (0)
|
|
H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0)
|
|
H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0)
|
|
H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0)
|
|
Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001 (0)
|
|
[14C]O[18O] 3.108e-19 3.113e-19 -18.507 -18.507 0.001 (0)
|
|
[14C]O3-2 2.133e-19 1.494e-19 -18.671 -18.826 -0.155 (0)
|
|
CaH[14C]O2[18O]+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0)
|
|
CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0)
|
|
CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0)
|
|
Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001 (0)
|
|
H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0)
|
|
H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0)
|
|
H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0)
|
|
[14C]O2[18O]-2 1.277e-21 8.945e-22 -20.894 -21.048 -0.155 (0)
|
|
[18O](-2) 1.109e-01
|
|
H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0)
|
|
HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0)
|
|
CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0)
|
|
CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0)
|
|
[18O](0) 4.458e-16
|
|
O[18O] 4.449e-16 4.457e-16 -15.352 -15.351 0.001 (0)
|
|
[18O]2 4.439e-19 4.446e-19 -18.353 -18.352 0.001 (0)
|
|
|
|
------------------------------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
|
|
[13C]H4(g) -123.96 -126.82 -2.86 [13C]H4
|
|
[13C]O2(g) -3.49 -4.96 -1.47 [13C]O2
|
|
[13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O]
|
|
[14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2
|
|
[14C]H4(g) -135.13 -137.99 -2.86 [14C]H4
|
|
[14C]O2(g) -14.66 -16.13 -1.47 [14C]O2
|
|
[14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O]
|
|
[18O]2(g) -16.06 -18.35 -2.29 [18O]2
|
|
C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2
|
|
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]
|
|
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
|
|
Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2
|
|
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]
|
|
Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3
|
|
Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2
|
|
CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3
|
|
CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O]
|
|
CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2
|
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
|
CH4(g) -122.01 -124.87 -2.86 CH4
|
|
CO2(g) -1.53 -3.00 -1.47 CO2
|
|
CO[18O](g) -3.91 -5.70 -1.79 CO[18O]
|
|
H2(g) -36.56 -39.71 -3.15 H2
|
|
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
|
|
H2O(g) -1.51 -0.00 1.51 H2O
|
|
O2(g) -10.06 -12.95 -2.89 O2
|
|
O[18O](g) -12.76 -15.65 -2.89 O[18O]
|
|
|
|
|
|
------------------
|
|
End of simulation.
|
|
------------------
|
|
|
|
--------------------------------------
|
|
Reading input data for simulation 114.
|
|
--------------------------------------
|
|
|
|
-------------------------------
|
|
End of Run after 43.35 Seconds.
|
|
-------------------------------
|
|
|