This example:
In the [Reactants Window] there are 3 reactants (Inflows):
55.508 H2O + 10 C6H6 + 10 NaCl =
OLI options in effect: '2nd liquid'.
Note the OLI 'Include Redox' option is NOT in effect - namely NaCl(s) can dissolve only as Na[+](aq) + Cl[-](aq) only. That is, redox reactions to form Na[0) or Cl[0], Cl[2+], Cl[3+] etc. can ot take place. HCl(aq) is formed due to H[+](aq) + Cl[-](aq) equilibrium. However the formation of species such as ClO[-1](aq), Cl2(aq), ClO2[-1](aq), HClO2(aq), ClNaO3(aq), ClO3[-1](aq), etc. is not permitted since these involve changes in oxidation states.
The system is saturated with NaCl(s). Also this is another example the use of the OLI '2nd liquid' option.
All data are taken from OLIP (Public.ddb) - the OLI Systems public databank. For this example to work both FactSage and the OLI StreamAnalyzer must be installed on the PC, and the OLIP (Public.ddb) databank must included in the list of databases.
Compare the following results with the example elsewhere where 'Include Redox' is in effect and all redox reactions are permitted.
------------------------------------------------------------------ Comparison of FactSage results with an OLI SinglePoint Calculation OLI options in effect: '2nd liquid'. ------------------------------------------------------------------ [FACT Format] 55.508 H2O + 10 C6H6 + 10 NaCl = 0.00000 mol ( 0.13148 C6H6_BENZENEVAP + 0.23786E-01 H2OVAP + 0.49111E-12 ClH_HCLVAP) ( 25.00 C, 1 atm, gas_OLI, a=0.15527) + 10.012 mol ( 0.19063E-02 H2O_liq2 + 0.99809 C6H6_BENZENE_liq2 + 0.13839E-13 ClH_HCL_liq2) ( 25.00 C, 1 atm, liquid2) + 0.99966 mol ( 55.508 H2O + 6.1513 Cl[-1]_CLION + 6.1513 Na[+1]_NAION + 0.67511E-02 C6H6_BENZENEAQ + 0.38875E-07 H[+1]_HION + 0.38876E-07 HO[-1]_OHION + 0.13919E-12 ClH_HCLAQ) ( 25.00 C, 1 atm, aqu_OLI) + 3.8508 mol ClNa_NACLPPT ( 25.00 C, 1 atm, S1, a= 1.0000) + 0.00000 mol H3NaO2_NAOH.1H2O ( 25.00 C, 1 atm, S1, a=0.11901E-10) + 0.00000 mol HNaO_NAOHPPT ( 25.00 C, 1 atm, S1, a=0.46932E-13) ***************************************************************** H G V S U Cp (J) (J) (l) (J/K) (J) (J/K) ***************************************************************** -1.941E+07 -2.142E+07 -2.439E+02 6.737E+03 -1.938E+07 2.747E+03 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ChemSage Format] T = 25.00 C P = 1.00000E+00 atm V =-2.43923E+02 dm3 STREAM CONSTITUENTS AMOUNT/mol H2OVAP/gas_OLI/ 5.5508E+01 C6H6_BENZENEVAP/gas_OLI/ 1.0000E+01 ClNa_NACLPPT(s) 1.0000E+01 EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: gas_OLI mol atm C6H6_BENZENEVAP 0.0000E+00 8.4681E-01 1.2428E-01 H2OVAP 0.0000E+00 1.5319E-01 2.3442E-02 ClH_HCLVAP 0.0000E+00 3.1630E-12 4.8909E-13 TOTAL: 0.0000E+00 1.0000E+00 1.5527E-01 PHASE: liquid2 mol MOLE FRACTION ACTIVITY H2O_liq2 1.9087E-02 1.9063E-03 2.3753E-02 C6H6_BENZENE_liq2 9.9933E+00 9.9809E-01 1.2593E-01 ClH_HCL_liq2 1.3856E-13 1.3839E-14 4.9557E-13 TOTAL: 1.0012E+01 1.0000E+00 1.0000E+00 PHASE: aqu_OLI mol MOLALITY ACTIVITY H2O 5.5489E+01 5.5508E+01 7.5662E-01 C6H6_BENZENEAQ 6.7487E-03 6.7511E-03 2.2304E-02 ClH_HCLAQ 1.3914E-13 1.3919E-13 4.5986E-13 HO[-1]_OHION 3.8862E-08 3.8876E-08 6.1161E-08 H[+1]_HION 3.8862E-08 3.8875E-08 1.2558E-07 Na[+1]_NAION 6.1492E+00 6.1513E+00 6.1803E+00 Cl[-1]_CLION 6.1492E+00 6.1513E+00 6.1803E+00 TOTAL: 6.7794E+01 1.0000E+00 mol ACTIVITY ClNa_NACLPPT(s) 3.8508E+00 1.0000E+00 H3NaO2_NAOH.1H2O(s) 0.0000E+00 1.1901E-11 HNaO_NAOHPPT(s) 0.0000E+00 4.6932E-14 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 2.74680E+03 -1.94089E+07 6.73720E+03 -2.14176E+07 -2.43923E+02 Properties for aqu_OLI: Total solute molality = 12.3093 Ionic strength = 6.1513 Osmotic coefficient = 1.2575 Mole fraction of system components: gas_OLI liquid2 aqu_OLI H(+1) 2.3453E-01 3.7982E-03 6.2078E-01 NA(+1) 0.0000E+00 0.0000E+00 3.4397E-02 O(-2) 1.1726E-01 1.8991E-03 3.1039E-01 CL(-1) 2.4212E-12 1.3786E-14 3.4397E-02 BENZENE 6.4821E-01 9.9430E-01 3.7751E-05 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [OLI Systems Results] Calculation Summary SinglePoint1 Calculation for Work1 Automatic Chemistry Model Databanks: Public Second Liquid phase Unit Set: Default Isothermal Calculation Temperature 25.000 °C Pressure 1.0000 atm Stream Inflows Water 55.508 mol Benzene 10.000 mol Sodium chloride 10.000 mol Speciation Summary Total number of species: 22 User Related Aqueous Vapor Solid Second Inflows Inflows Species Species Species Liquid Species H2O HCl H2O H2O - Vap NaCl H2O - 2ndLiq C6H6 NaOH C6H6 - Aq C6H6 - Vap NaOH C6H6 - 2ndLiq NaCl NaOH.1H2O Cl-1 HCl - Vap NaOH.1H2O HCl - 2ndLiq HCl - Aq H+1 OH-1 Na+1 Stream Parameters Stream Amt 75.508 mol Temperature 25.000 °C Pressure 1.0000 atm pH 6.9456 pH Ionic Strength 6.1513 mol/kg H2O Osmotic Pressure 408.84 atm WaterActivity 0.75662 Activity Electrical Cond, specific 0.25551 1/ohm Electrical Cond, molar 14.455 cm2/ohm-mol Viscosity, absolute 1.7702 cP Viscosity, relative 1.9874 cP/cP H2O Total Aqueous Vapor Solid 2nd Liquid -- g/ml g/ml g/ml g/ml Density -- 1.2016 0.0 2.1638 0.87194 Total Aqueous Vapor Solid 2nd Liquid cal cal cal cal cal Enthalpy -4.6478e6 -4.3863e6 0.0 -3.7851e5 1.1693e5 Total and Phase Flows (Amounts) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol Mole 81.657 67.794 0.0 3.8508 10.012 Total Aqueous Vapor Solid 2nd Liquid g g g g g Mass 2365.6 1359.6 0.0 225.05 780.96 Total Aqueous Vapor Solid 2nd Liquid L L L L L Volume 2.1312 1.1315 0.0 0.10401 0.89566 Scaling Tendencies solids within temperature range Temperature Range Sodium chloride 1.0000 0.0 350.00 °C inside range Sodium hydroxide monohydrate 4.9226e-12 12.000 60.000 °C inside range Species Output (True Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol H2O 55.508 55.489 0.0 0.0 0.019085 C6H6 10.000 6.7499e-3 0.0 0.0 9.9933 NaCl 3.8508 0.0 0.0 3.8508 0.0 HCl 2.5066e-13 1.2559e-13 0.0 0.0 1.2506e-13 Cl-1 6.1492 6.1492 0.0 0.0 0.0 H+1 3.5073e-8 3.5073e-8 0.0 0.0 0.0 OH-1 3.5073e-8 3.5073e-8 0.0 0.0 0.0 Na+1 6.1492 6.1492 0.0 0.0 0.0 Molecular Output (Apparent Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol H2O 51.406 51.387 0.0 0.0 0.019085 C6H6 10.000 6.7499e-3 0.0 0.0 9.9933 NaCl 5.8983 2.0475 0.0 3.8508 0.0 HCl 4.1017 4.1017 0.0 0.0 1.2506e-13 NaOH 4.1017 4.1017 0.0 0.0 0.0 Element Balance Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol BENZENE 0.0 6.7499e-3 0.0 0.0 9.9933 CL(-1) 0.0 6.1492 0.0 3.8508 1.2506e-13 H(+1) 0.0 110.98 0.0 0.0 0.038170 NA(+1) 0.0 6.1492 0.0 3.8508 0.0 O(-2) 0.0 55.489 0.0 0.0 0.019085 Species Activity Coefficients H2O 0.75662 Activity C6H6 - Aq 3.3038 Act-Coef Cl-1 1.0047 Act-Coef HCl - Aq 3.3038 Act-Coef H+1 3.2303 Act-Coef OH-1 1.9299 Act-Coef Na+1 1.0047 Act-Coef H2O - Vap 1.0000 Fug-Coef C6H6 - Vap 1.0000 Fug-Coef HCl - Vap 1.0000 Fug-Coef Species K(eq)-Values Species Mobilities Cl-1 2.9429e-4 m2/ohm-mol H+1 1.3467e-3 m2/ohm-mol OH-1 7.5884e-4 m2/ohm-mol Na+1 1.9298e-4 m2/ohm-mol Species Self Diffusivities H2O 1.3003e-9 m2/s C6H6 - Aq 6.1851e-10 m2/s Cl-1 1.0397e-9 m2/s HCl - Aq 1.1214e-9 m2/s H+1 4.4712e-9 m2/s OH-1 2.5824e-9 m2/s Na+1 7.4611e-10 m2/s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~