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Changed the text output from the equilibrium solver.

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Harry Moffat 2008-04-14 17:27:37 +00:00
parent daa479d4f7
commit aee97e5f8b
2 changed files with 685 additions and 649 deletions
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1276
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
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58
test_problems/VCSnonideal/NaCl_equil/good_out.txt
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@ -160,19 +160,19 @@ VCS CALCULATION METHOD
SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
O H C N Na Cl cn Fe E Si Ca SI(I)
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num
N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num
H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num
Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num
OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num
CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num
H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num
H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num
NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num
Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num
O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num
OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num
N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num
H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num
Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num
OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num
CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num
H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num
H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num
NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num
Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num
O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num
OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num
@ -193,14 +193,14 @@ VCS CALCULATION METHOD
NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0
N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0
H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0
H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0
Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 0
OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 0
OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0
CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0
Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum
H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum
H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum
OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum
H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 MolNum
NaCl 3.9996395E-29 9.7619345E-33 -1.7452E+02 MolNum
O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum
--------------------------------------------------------------------------------
@ -208,15 +208,15 @@ VCS CALCULATION METHOD
-------------------------------------------------------------------------------------------------------------------
|ComponentID| 0 1 2 3 4 5 6 | |
| Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | |
| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn |
-------------------------------------------------------------------------------------------------------------------
7 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
7 H+ | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 |
8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 |
9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 |
10 Cl- | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 |
10 Na+ | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 |
11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 |
12 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 |
12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
-------------------------------------------------------------------------------------------------------------------
@ -227,11 +227,11 @@ VCS CALCULATION METHOD
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 -5.56e-15 0 5.56e-15 0 0 | -2.73006234953E+05 |
0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 0 0 0 0 0 | -2.73006234953E+05 |
1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434124E+05 |
2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 |
TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
@ -244,9 +244,9 @@ Elemental Abundances: Actual Target Type
N 8.000000000000E+03 8.000000000000E+03 0 1
Na 5.000000000000E+03 5.000000000000E+03 0 1
Cl 5.000000000000E+03 5.000000000000E+03 0 1
cn -5.561230390582E-15 0.000000000000E+00 2 1
cn 0.000000000000E+00 0.000000000000E+00 2 1
Fe 0.000000000000E+00 0.000000000000E+00 0 1
E 5.561230390582E-15 0.000000000000E+00 1 0
E 0.000000000000E+00 0.000000000000E+00 1 0
Si 0.000000000000E+00 0.000000000000E+00 0 1
Ca 0.000000000000E+00 0.000000000000E+00 0 1
@ -259,14 +259,14 @@ Chemical Potentials of the Species: (dimensionless)
NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
OH 3.7473450E-04 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.3067997E+02 | 0.0000000E+00 | -5.1513E+02 |
Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
O2 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
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