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) ------------------------------------------------------------