diff --git a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt index 296945da9..8d4a929ec 100644 --- a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt +++ b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt @@ -28,278 +28,6 @@ Index Name MoleF MolalityCropped Charge 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