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iphreeqc/phreeqc3-examples/ex20a.out
Max Lübke 7cc00e335a Bump Phreecq to version 3.8.2
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Input file: ../examples/ex20a
Output file: ex20a.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.
------------------------------------
TITLE Example 20A.--Calculate carbonate solid solution
PRINT
censor_species 1e-006
SOLUTION 1 # water to find composition of marine carbonate
pH 8.2
Na 1 charge
Ca 10 Calcite 0
C 2
[13C] 0 # permil
[14C] 0 # pmc
D 0 # permil
[18O] 0 # permil
END
-----
TITLE
-----
Example 20A.--Calculate carbonate solid solution
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------------Isotopes------------------------------------
Isotope Molality Moles Ratio Units
H 1.10997e+02 1.10997e+02
D 1.72889e-02 1.72889e-02 0.00000e+00 permil
T 0.00000e+00 0.00000e+00 0.00000e+00 TU
C 1.97789e-03 1.97789e-03
[13C] 2.21132e-05 2.21132e-05 0.00000e+00 permil
[14C] 0.00000e+00 0.00000e+00 0.00000e+00 pmc
O 5.54011e+01 5.54011e+01
[18O] 1.11090e-01 1.11090e-01 0.00000e+00 permil
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.000e-03 2.000e-03
Ca 3.091e-04 3.091e-04 Equilibrium with Calcite
Na 1.380e-03 1.380e-03 Charge balance
----------------------------Description of solution----------------------------
pH = 8.200
pe = 4.000
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.294e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.998e-03
Total CO2 (mol/kg) = 2.000e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.109971e+02
Total O = 5.540110e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0)
H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00
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 -77.792 -77.792 0.000 (0)
C(4) 2.000e-03
HCO3- 1.944e-03 1.844e-03 -2.711 -2.734 -0.023 (0)
CO2 2.615e-05 2.616e-05 -4.583 -4.582 0.000 (0)
CO3-2 1.693e-05 1.371e-05 -4.771 -4.863 -0.092 (0)
CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0)
NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0)
Ca 3.091e-04
Ca+2 2.975e-04 2.417e-04 -3.527 -3.617 -0.090 (0)
CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0)
H(0) 5.634e-28
H2 2.817e-28 2.819e-28 -27.550 -27.550 0.000 (0)
Na 1.380e-03
Na+ 1.379e-03 1.308e-03 -2.861 -2.883 -0.023 (0)
NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0)
O(0) 1.049e-37
O2 5.243e-38 5.246e-38 -37.280 -37.280 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -74.93 -77.79 -2.86 CH4
CO2(g) -3.11 -4.58 -1.47 CO2
H2(g) -24.40 -27.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -34.39 -37.28 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLID_SOLUTION 1 No [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
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
RUN_CELLS
-cells 1
USER_PRINT
start
10 PRINT pad("Component", 20), "Mole fraction"
20 t = LIST_S_S("Calcite", count, name$, moles)
30 for i = 1 to count
40 PRINT pad(name$(i),20), moles(i)/t
50 next i
end
END
--------------------------
Beginning of run as cells.
--------------------------
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using solid solution assemblage 1. No [14C]
----------------------------------User print-----------------------------------
Component Mole fraction
Calcite 9.8283e-01
Ca[13C]O3(s) 1.1011e-02
CaCO2[18O](s) 6.0825e-03
Ca[13C]O2[18O](s) 6.8147e-05
CaCO[18O]2(s) 1.2548e-05
Ca[13C]O[18O]2(s) 1.4058e-07
CaC[18O]3(s) 8.6284e-09
Ca[13C][18O]3(s) 9.6671e-11
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.54e-07
Calcite 2.49e-07 2.49e-07 9.83e-01
CaCO2[18O](s) 1.54e-09 1.54e-09 6.08e-03
CaCO[18O]2(s) 3.18e-12 3.18e-12 1.25e-05
CaC[18O]3(s) 2.19e-15 2.19e-15 8.63e-09
Ca[13C]O3(s) 2.79e-09 2.79e-09 1.10e-02
Ca[13C]O2[18O](s) 1.73e-11 1.73e-11 6.81e-05
Ca[13C]O[18O]2(s) 3.56e-14 3.56e-14 1.41e-07
Ca[13C][18O]3(s) 2.45e-17 2.45e-17 9.67e-11
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 -6.6613e-13 permil
R(18O) 2.00520e-03 -3.9446e-07 permil
R(13C) 1.11802e-02 -0.00026756 permil
R(D) H2O(l) 1.55760e-04 1.138e-05 permil
R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil
R(D) OH- 3.70888e-05 -761.88 permil
R(18O) OH- 1.93086e-03 -37.072 permil
R(D) H3O+ 1.62250e-04 41.665 permil
R(18O) H3O+ 2.05157e-03 23.123 permil
R(D) H2(aq) 1.55760e-04 1.138e-05 permil
R(13C) CO2(aq) 1.10852e-02 -8.4965 permil
R(18O) CO2(aq) 2.08959e-03 42.084 permil
R(D) HCO3- 1.55760e-04 1.1383e-05 permil
R(18O) HCO3- 2.00520e-03 -3.9132e-05 permil
R(13C) HCO3- 1.11816e-02 0.12942 permil
R(18O) CO3-2 2.00520e-03 -3.9134e-05 permil
R(13C) CO3-2 1.11656e-02 -1.3058 permil
R(D) CH4(aq) 1.55760e-04 1.1377e-05 permil
R(13C) CH4(aq) 1.10852e-02 -8.4965 permil
R(18O) Calcite 2.06293e-03 28.79 permil
R(13C) Calcite 1.12038e-02 2.1103 permil
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.2549e-09 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.984e-03 1.978e-03
Ca 3.098e-04 3.088e-04
D 1.734e-02 1.729e-02
Na 1.385e-03 1.380e-03
[13C] 2.218e-05 2.211e-05
[18O] 1.114e-01 1.111e-01
----------------------------Description of solution----------------------------
pH = 8.199 Charge balance
pe = -2.402 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength (mol/kgw) = 2.301e-03
Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 2.004e-03
Total CO2 (mol/kg) = 1.984e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 94
Total H = 1.109971e+02
Total O = 5.540110e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00
H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
C(-4) 2.760e-27
CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0)
CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0)
C(4) 1.984e-03
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0)
CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
CO[18O] 1.085e-07 1.086e-07 -6.964 -6.964 0.000 (0)
CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
Ca 3.098e-04
Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0)
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
D(0) 5.647e-19
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0)
D(1) 1.734e-02
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
H(0) 3.626e-15
H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0)
HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
Na 1.385e-03
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[13C](-4) 3.059e-29
[13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0)
[13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0)
[13C](4) 2.218e-05
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
[13C]O3-2 1.855e-07 1.501e-07 -6.732 -6.824 -0.092 (0)
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
Na[13C]O2[18O]- 2.326e-11 2.206e-11 -10.633 -10.656 -0.023 (0)
[18O](-2) 1.114e-01
H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -40.88 -43.74 -2.86 [13C]D4
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4
[13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.00 -68.29 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -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) -6.85 0.84 7.69 Ca[13C]O[18O]2
CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.93 -41.79 -2.86 CD4
CH2D2(g) -30.54 -34.17 -3.64 CH2D2
CH3D(g) -26.90 -30.37 -3.46 CH3D
CH4(g) -23.70 -26.56 -2.86 CH4
CHD3(g) -34.52 -37.98 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -19.21 -22.36 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -11.59 -14.74 -3.15 H2
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51 -0.00 1.51 H2O
HD(g) -15.10 -18.55 -3.45 HD
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.90 -2.89 O2
O[18O](g) -62.70 -65.60 -2.89 O[18O]
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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End of simulation.
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Reading input data for simulation 4.
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