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Harry Moffat 2009-04-09 22:09:57 +00:00
parent 64ed313f5e
commit 42dc2f6d96
2 changed files with 762 additions and 454 deletions
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1170
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
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test_problems/VCSnonideal/NaCl_equil/good_out.txt
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@ -194,11 +194,11 @@ VCS CALCULATION METHOD
NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 0
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0
OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum
H2O 9.7178675E-02 2.3718434E-02 -1.2400E+02 KMolNum
H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
@ -209,13 +209,13 @@ VCS CALCULATION METHOD
-------------------------------------------------------------------------------------------------------------------
|ComponentID| 0 1 2 3 4 5 6 | |
| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
| Components| NaCl(S) N2 H2O(L) Na+ OH- OH CO2 | |
NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn |
-------------------------------------------------------------------------------------------------------------------
7 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 |
7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 |
8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 2.34e-09 |
9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 5.73e-10 |
10 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 |
10 Cl- | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 |
11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 5.39e-09 |
12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 6.33e-08 |
-------------------------------------------------------------------------------------------------------------------
@ -228,11 +228,11 @@ VCS CALCULATION METHOD
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 -7.76e-18 0 7.76e-18 0 0 | -2.73006234858E+02 |
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234858E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434163E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676862E+02 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
TOTAL | 1.121e+01 | 2 4 0 8 5 5 -7.76e-18 0 7.76e-18 0 0 | -1.21286734588E+03 |
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
@ -245,9 +245,9 @@ Elemental Abundances (kmol): Actual Target T
N 8.000000000000E+00 8.000000000000E+00 0 1
Na 5.000000000000E+00 5.000000000000E+00 0 1
Cl 5.000000000000E+00 5.000000000000E+00 0 1
cn -7.756698217422E-18 0.000000000000E+00 2 1
cn 0.000000000000E+00 0.000000000000E+00 2 1
Fe 0.000000000000E+00 0.000000000000E+00 0 1
E 7.756698217422E-18 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
@ -257,20 +257,20 @@ Chemical Potentials of the Species: (dimensionless)
(RT = 2.47896e+06 J/kmol)
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
---------------------------------------------------------------------------------------------------------------------------------------------------
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367686242E+02 |
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078068E+01 |
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427452E+02 |
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875436514E+01 |
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292480E-07 |
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868161E-05 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 |
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374918686E+01 |
H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471616896E+01 |
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825121E-06 |
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520141603E-08 |
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423183889E-30 |
O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945016E-66 |
-1.2128673458838E+03
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367686E+02 |
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078E+01 |
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427E+02 |
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374919E+01 |
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292E-07 |
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868E-05 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000E+00 |
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875437E+01 |
H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471617E+01 |
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825E-06 |
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520142E-08 |
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423184E-30 |
O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945E-66 |
-1.2128673459E+03
---------------------------------------------------------------------------------------------------------------------------------------------------