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cantera/test_problems/cathermo/HMW_test_1/output_blessed.txt
Harry Moffat b9c9f81761 Made the BandMatrix class and SquareMatrix inherit from a common 
parent so that they can be used interchangeably in other software.

Removed PsuedBinaryVPSSTP in favor of MolarityIonicVPSSTP
2011-10-19 20:45:06 +00:00

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Index Name MoleF MolalityCropped Charge
0 H2O(L) 8.1992706e-01 5.5508435e+01 0.0
1 Cl- 9.0036447e-02 6.0953986e+00 -1.0
2 H+ 3.1947189e-11 2.1628000e-09 1.0
3 Na+ 9.0036468e-02 6.0954000e+00 1.0
4 OH- 2.0645728e-08 1.3977000e-06 -1.0
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000
Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000
H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600
H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
Species Species Species psi
Cl- H+ Na+ -0.00400
Cl- Na+ H+ -0.00400
Cl- Na+ OH- -0.00600
Cl- OH- Na+ -0.00600
H+ Cl- Na+ -0.00400
H+ Na+ Cl- -0.00400
Na+ Cl- H+ -0.00400
Na+ Cl- OH- -0.00600
Na+ H+ Cl- -0.00400
Na+ OH- Cl- -0.00600
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
a1 = 3.04284e-10
a2 = 3.04284e-10
Debugging information from hmw_act
Step 1:
ionic strenth = 6.0997000e+00
total molar charge = 1.2199400e+01
Is = 6.0997
ij = 1, elambda = 0.0454012, elambda1 = -0.00306854
ij = 2, elambda = 0.200776, elambda1 = -0.014532
ij = 3, elambda = 0.47109, elambda1 = -0.0351127
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 6, elambda = 1.98206, elambda1 = -0.153152
ij = 8, elambda = 3.57685, elambda1 = -0.279391
ij = 9, elambda = 4.55112, elambda1 = -0.356872
ij = 12, elambda = 8.18289, elambda1 = -0.646977
ij = 16, elambda = 14.6822, elambda1 = -1.16875
Step 2:
z1= 1 z2= 1 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 1 z2= 2 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 1 z2= 3 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 1 z2= 4 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 2 z2= 1 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 2 z2= 2 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 2 z2= 3 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 2 z2= 4 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 3 z2= 1 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 3 z2= 2 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 3 z2= 3 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 3 z2= 4 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 1 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 4 z2= 2 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 4 z2= 3 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 4 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
Step 3:
Species Species g(x) hfunc(x)
Cl- H+ 0.07849 -0.07133
Cl- Na+ 0.07849 -0.07133
Cl- OH- 0.00000 0.00000
H+ Na+ 0.00000 0.00000
H+ OH- 0.07849 -0.07133
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.0974087: 0.0765 0.2664 0 0.0784862
Cl- Na+ 0.0974087 -0.0031152 0.0784069
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0 0.0784862
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ 0.0006350
Cl- OH- 0.0000000
H+ Na+ 0.0000000
H+ OH- 0.0000000
Na+ OH- 0.0022000
Step 6:
Species Species Phi_ij Phiprime_ij Phi^phi_ij
Cl- H+ 0.000000 0.000000 0.000000
Cl- Na+ 0.000000 0.000000 0.000000
Cl- OH- -0.050000 0.000000 -0.050000
H+ Na+ 0.036000 0.000000 0.036000
H+ OH- 0.000000 0.000000 0.000000
Na+ OH- 0.000000 0.000000 0.000000
Step 7:
initial value of F = -1.143942
F = -1.143942
F = -1.259847
F = -1.259847
F = -1.259847
F = -1.259847
F = -1.259847
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.25985
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.53127 gamma[i]= 4.624042
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.25985
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.60945 gamma[i]= 0.543650
Step 9:
term1= -1.489777 sum1= 3.205458 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 3.431360 osmotic_coef= 1.281273
Step 10:
Weight of Solvent = 18.01528
molalitySumUncropped = 12.1994
ln_a_water= -0.281593 a_water= 0.754581
Debugging information from hmw_act
Step 1:
ionic strenth = 6.0997000e+00
total molar charge = 1.2199400e+01
Is = 6.0997
ij = 1, elambda = 0.0454012, elambda1 = -0.00306854
ij = 2, elambda = 0.200776, elambda1 = -0.014532
ij = 3, elambda = 0.47109, elambda1 = -0.0351127
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 6, elambda = 1.98206, elambda1 = -0.153152
ij = 8, elambda = 3.57685, elambda1 = -0.279391
ij = 9, elambda = 4.55112, elambda1 = -0.356872
ij = 12, elambda = 8.18289, elambda1 = -0.646977
ij = 16, elambda = 14.6822, elambda1 = -1.16875
Step 2:
z1= 1 z2= 1 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 1 z2= 2 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 1 z2= 3 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 1 z2= 4 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 2 z2= 1 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 2 z2= 2 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 2 z2= 3 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 2 z2= 4 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 3 z2= 1 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 3 z2= 2 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 3 z2= 3 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 3 z2= 4 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 1 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 4 z2= 2 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 4 z2= 3 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 4 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
Step 3:
Species Species g(x) hfunc(x)
Cl- H+ 0.07849 -0.07133
Cl- Na+ 0.07849 -0.07133
Cl- OH- 0.00000 0.00000
H+ Na+ 0.00000 0.00000
H+ OH- 0.07849 -0.07133
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.0974087: 0.0765 0.2664 0 0.0784862
Cl- Na+ 0.0974087 -0.0031152 0.0784069
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0 0.0784862
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ 0.0006350
Cl- OH- 0.0000000
H+ Na+ 0.0000000
H+ OH- 0.0000000
Na+ OH- 0.0022000
Step 6:
Species Species Phi_ij Phiprime_ij Phi^phi_ij
Cl- H+ 0.000000 0.000000 0.000000
Cl- Na+ 0.000000 0.000000 0.000000
Cl- OH- -0.050000 0.000000 -0.050000
H+ Na+ 0.036000 0.000000 0.036000
H+ OH- 0.000000 0.000000 0.000000
Na+ OH- 0.000000 0.000000 0.000000
Step 7:
initial value of F = -1.143942
F = -1.143942
F = -1.259847
F = -1.259847
F = -1.259847
F = -1.259847
F = -1.259847
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.25985
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.53127 gamma[i]= 4.624042
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.25985
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.60945 gamma[i]= 0.543650
Step 9:
term1= -1.489777 sum1= 3.205458 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 3.431360 osmotic_coef= 1.281273
Step 10:
Weight of Solvent = 18.01528
molalitySumUncropped = 12.1994
ln_a_water= -0.281593 a_water= 0.754581
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.754581 0.92042 0.819823 55.5084
Cl- 6.09579 0.999359 0.0900885 6.0997
H+ 1.00009e-08 4.62404 3.19431e-11 2.1628e-09
Na+ 6.09579 0.999359 0.0900885 6.0997
OH- 7.5986e-07 0.54365 2.06431e-08 1.3977e-06
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -306.685777
Cl- -131.066575
H+ 0
Na+ -311.162266
OH- -226.881844
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 9.59844 kJ/gmol
: 3.871963 (dimensionless)
: 1.681572 (dimensionless/ln10)
G0(NaCl(S)) = -432.6304 (fixed)
G0(Na+) = -311.1623
G0(Cl-) = -131.0666
OH-: H2O(L) - H+ -> OH-: 79.80393 kJ/gmol
: 32.19251 (dimensionless)
: 13.98103 (dimensionless/ln10)
G0(OH-) = -226.8818
G0(H+) = 0
G0(H2O(L)) = -306.6858
------------------------------------------------------------
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