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cantera/test_problems/cathermo/HMW_test_3/output_blessed.txt
Harry Moffat 9520238fb1 Added 2 tests with debugging turned on.
2006-07-06 21:54:16 +00:00

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a1 = 3.04284e-10
a2 = 3.04284e-10
Temperature = 423.15 K
Index Name MoleF Molality Charge
0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0
1 Cl- 9.0088519e-02 6.0996986e+00 -1.0
2 H+ 3.1943127e-11 2.1628000e-09 1.0
3 Na+ 9.0088540e-02 6.0997000e+00 1.0
4 OH- 2.0643106e-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+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000
Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000
H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600
H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 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
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- 0.00000 0.00000
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
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 = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySum = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
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- 0.00000 0.00000
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
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 = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySum = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.765816 0.934123 0.819823 55.5084
Cl- 6.2164 1.01913 0.0900885 6.0997
H+ 8.57276e-09 3.96373 3.19431e-11 2.1628e-09
Na+ 6.21641 1.01913 0.0900885 6.0997
OH- 6.51352e-07 0.466017 2.06431e-08 1.3977e-06
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- 0.00000 0.00000
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
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 = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySum = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -317.175857
Cl- -186.014783
H+ 0.0017225
Na+ -441.615962
OH- -322.000801
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 195.0003 kJ/gmol
: 78.66216 (dimensionless)
: 34.16254 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.823222 kJ/gmol
: -1.945664 (dimensionless)
: -0.8449909 (dimensionless/ln10)
------------------------------------------------------------
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