diff --git a/test_problems/cathermo/HMW_test_1/output_blessed.txt b/test_problems/cathermo/HMW_test_1/output_blessed.txt index ac41bf520..45981c115 100644 --- a/test_problems/cathermo/HMW_test_1/output_blessed.txt +++ b/test_problems/cathermo/HMW_test_1/output_blessed.txt @@ -105,15 +105,57 @@ a2 = 3.04284e-10 F = -1.259847 F = -1.259847 F = -1.259847 - Step 8: - Cl- lngamma[i]= -0.000641 gamma[i]= 0.999359 - -1.25985 1.23558 -1.90923e-07 -5.27697e-11 0.023626 0 - H+ lngamma[i]= 1.531269 gamma[i]= 4.624042 - -1.25985 2.47714 0.290353 0 0.023626 0 - Na+ lngamma[i]= -0.000641 gamma[i]= 0.999359 - -1.25985 1.23558 1.02952e-10 -5.11533e-08 0.023626 0 - OH- lngamma[i]= -0.609449 gamma[i]= 0.543650 - -1.25985 1.45998 -0.833208 0 0.023626 0 + 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 @@ -199,15 +241,57 @@ a2 = 3.04284e-10 F = -1.259847 F = -1.259847 F = -1.259847 - Step 8: - Cl- lngamma[i]= -0.000641 gamma[i]= 0.999359 - -1.25985 1.23558 -1.90923e-07 -5.27697e-11 0.023626 0 - H+ lngamma[i]= 1.531269 gamma[i]= 4.624042 - -1.25985 2.47714 0.290353 0 0.023626 0 - Na+ lngamma[i]= -0.000641 gamma[i]= 0.999359 - -1.25985 1.23558 1.02952e-10 -5.11533e-08 0.023626 0 - OH- lngamma[i]= -0.609449 gamma[i]= 0.543650 - -1.25985 1.45998 -0.833208 0 0.023626 0 + 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 diff --git a/test_problems/cathermo/HMW_test_3/output_blessed.txt b/test_problems/cathermo/HMW_test_3/output_blessed.txt index ef5146b74..e376fda55 100644 --- a/test_problems/cathermo/HMW_test_3/output_blessed.txt +++ b/test_problems/cathermo/HMW_test_3/output_blessed.txt @@ -106,15 +106,57 @@ Index Name MoleF MolalityCropped Charge 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 8: Summing in All Contributions to Activity Coefficients + Contributions to ln(ActCoeff_Cl-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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 = 1.57940 + m_j Z CMX = -0.17015 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_H+): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = 1.37719 gamma[i]= 3.963731 + Contributions to ln(ActCoeff_Na+): + Unary term: z*z*F = -1.30523 + Bin term with Cl-: 2 m_j BMX = 1.57940 + m_j Z CMX = -0.17015 + 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 = -0.08507 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_OH-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = -0.76353 gamma[i]= 0.466017 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 @@ -200,15 +242,57 @@ Index Name MoleF MolalityCropped Charge 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 8: Summing in All Contributions to Activity Coefficients + Contributions to ln(ActCoeff_Cl-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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 = 1.57940 + m_j Z CMX = -0.17015 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_H+): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = 1.37719 gamma[i]= 3.963731 + Contributions to ln(ActCoeff_Na+): + Unary term: z*z*F = -1.30523 + Bin term with Cl-: 2 m_j BMX = 1.57940 + m_j Z CMX = -0.17015 + 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 = -0.08507 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_OH-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = -0.76353 gamma[i]= 0.466017 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 @@ -300,15 +384,57 @@ Index Name MoleF MolalityCropped Charge 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 8: Summing in All Contributions to Activity Coefficients + Contributions to ln(ActCoeff_Cl-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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 = 1.57940 + m_j Z CMX = -0.17015 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_H+): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = 1.37719 gamma[i]= 3.963731 + Contributions to ln(ActCoeff_Na+): + Unary term: z*z*F = -1.30523 + Bin term with Cl-: 2 m_j BMX = 1.57940 + m_j Z CMX = -0.17015 + 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 = -0.08507 + 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] = 0.01895 gamma[i]= 1.019133 + Contributions to ln(ActCoeff_OH-): + Unary term: z*z*F = -1.30523 + 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 = -0.08507 + 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] = -0.76353 gamma[i]= 0.466017 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