This example:
In the [Reactants Window] there are 3 reactants (Inflows):
55.508 H2O + 10 C6H6 + 10 NaCl =
OLI options in effect: 'Include Redox' and '2nd liquid'.
Here the OLI 'Include Redox' option is in effect - the option is set in the Equilib [Reactants Window]. Namely NaCl(s) can dissolve as Na[+](aq) + Cl[-](aq) and redox reactions to form other oxidation states Na[0), Cl[0], Cl[2+], Cl[3+] etc. can take place. This leads to the formation of ClO[-1](aq), Cl2(aq), ClO2[-1](aq), HClO2(aq), ClNaO3(aq), ClO3[-1](aq), etc.
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 'No Redox' reactions are permitted.
------------------------------------------------------------------ Comparison of FactSage results with an OLI SinglePoint Calculation OLI options in effect: 'Include Redox' and '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 + 0.82760E-27 H2VAP + 0.59082E-29 O2VAP + 0.69650E-31 Cl2_CL2VAP + 0.21826E-32 ClHO_HCLOVAP + 0.49275E-66 ClO2_CLO2VAP) ( 25.00 C, 1 atm, gas_OLI, a=0.15527) + 10.012 mol ( 0.19063E-02 H2O_liq2 + 0.10210E-31 Cl2_CL2_liq2 + 0.30480E-66 ClO2_CLO2_liq2 + 0.99809 C6H6_BENZENE_liq2 + 0.13044E-30 H2_liq2 + 0.18720E-31 ClHO_HCLO_liq2 + 0.13839E-13 ClH_HCL_liq2 + 0.10644E-31 O2_liq2) ( 25.00 C, 1 atm, liquid2) + 0.99966 mol ( 55.508 H2O + 6.1512 Cl[-1]_CLION + 6.1512 Na[+1]_NAION + 0.67510E-02 C6H6_BENZENEAQ + 0.38875E-07 H[+1]_HION + 0.38875E-07 HO[-1]_OHION + 0.13919E-12 ClH_HCLAQ + 0.57532E-30 ClHO_HCLOAQ + 0.20480E-30 H2AQ + 0.42703E-30 ClO[-1]_CLOION + 0.23173E-32 O2AQ + 0.12600E-32 Cl2_CL2AQ + 0.36813E-54 ClO2[-1]_CLO2ION + 0.13333E-59 HClO2_HCLO2AQ + 0.13758E-64 ClNaO3_NACLO3AQ + 0.45614E-64 ClO3[-1]_CLO3ION + 0.55586E-67 ClO2_CLO2AQ) ( 25.00 C, 1 atm, aqu_OLI) (Eh= 0.190 V, pH= 6.901) + 3.8509 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) + 0.00000 mol Na_NAELPPT ( 25.00 C, 1 atm, S1, a=0.19080E-51) + 0.00000 mol ClH6NaO5_NACLO2.3H2O ( 25.00 C, 1 atm, S1, a=0.30420E-55) + 0.00000 mol ClNaO2_NACLO2PPT ( 25.00 C, 1 atm, S1, a=0.16602E-56) + 0.00000 mol ClNaO3_NACLO3PPT ( 25.00 C, 1 atm, S1, a=0.12315E-64) The cutoff concentration has been specified to 1.000E-70 ***************************************************************** H G V S U Cp (J) (J) (l) (J/K) (J) (J/K) ***************************************************************** -1.940E+07 -2.142E+07 -2.439E+02 6.756E+03 -1.938E+07 2.166E+03 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ChemSage Format] T = 25.00 C P = 1.00000E+00 atm V =-2.43907E+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 H2VAP 0.0000E+00 5.3302E-27 8.5114E-28 O2VAP 0.0000E+00 3.8052E-29 5.9879E-30 Cl2_CL2VAP 0.0000E+00 4.4859E-31 6.8420E-32 ClHO_HCLOVAP 0.0000E+00 1.4057E-32 2.0257E-33 ClO2_CLO2VAP 0.0000E+00 3.1736E-66 4.8032E-67 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 Cl2_CL2_liq2 1.0222E-31 1.0210E-32 6.9326E-32 ClO2_CLO2_liq2 3.0518E-66 3.0480E-67 4.8668E-67 C6H6_BENZENE_liq2 9.9933E+00 9.9809E-01 1.2593E-01 H2_liq2 1.3060E-30 1.3044E-31 8.6242E-28 ClHO_HCLO_liq2 1.8743E-31 1.8720E-32 2.0526E-33 ClH_HCL_liq2 1.3856E-13 1.3839E-14 4.9557E-13 O2_liq2 1.0657E-31 1.0644E-32 6.0673E-30 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 Cl2_CL2AQ 1.2596E-33 1.2600E-33 4.1629E-33 ClO2_CLO2AQ 5.5567E-68 5.5587E-68 1.8365E-67 C6H6_BENZENEAQ 6.7487E-03 6.7511E-03 2.2304E-02 H2AQ 2.0473E-31 2.0480E-31 6.7662E-31 ClHO_HCLOAQ 5.7512E-31 5.7532E-31 1.9008E-30 ClH_HCLAQ 1.3914E-13 1.3919E-13 4.5986E-13 O2AQ 2.3165E-33 2.3173E-33 7.6558E-33 ClNaO3_NACLO3AQ 1.3753E-65 1.3758E-65 4.5454E-65 HClO2_HCLO2AQ 1.3329E-60 1.3333E-60 4.4050E-60 HO[-1]_OHION 3.8862E-08 3.8876E-08 6.1161E-08 ClO2[-1]_CLO2ION 3.6801E-55 3.6814E-55 3.6987E-55 ClO3[-1]_CLO3ION 4.5598E-65 4.5614E-65 2.2767E-65 ClO4[-1]_CLO4ION NOT CALCD. NOT CALCD. <1.0000E-75 ClO[-1]_CLOION 4.2688E-31 4.2703E-31 4.2904E-31 H[+1]_HION 3.8862E-08 3.8875E-08 1.2558E-07 Na[+1]_NAION 6.1491E+00 6.1513E+00 6.1803E+00 Cl[-1]_CLION 6.1491E+00 6.1513E+00 6.1803E+00 TOTAL: 6.7794E+01 1.0000E+00 mol ACTIVITY ClNa_NACLPPT(s) 3.8509E+00 1.0000E+00 H3NaO2_NAOH.1H2O(s) 0.0000E+00 1.1901E-11 HNaO_NAOHPPT(s) 0.0000E+00 4.6932E-14 Na_NAELPPT(s) 0.0000E+00 1.9080E-52 ClH6NaO5_NACLO2.3H2O(s) 0.0000E+00 3.0420E-56 ClNaO2_NACLO2PPT(s) 0.0000E+00 1.6602E-57 ClNaO3_NACLO3PPT(s) 0.0000E+00 1.2315E-65 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 2.16597E+03 -1.94030E+07 6.75643E+03 -2.14175E+07 -2.43907E+02 Properties for aqu_OLI: pH = 6.9011 Eh/V = 0.3923 Total solute molality = 12.3093 Ionic strength = 6.1513 Osmotic coefficient = 1.2575 Mole fraction of system components: gas_OLI liquid2 aqu_OLI Cl 2.9780E-13 1.1549E-15 3.4382E-02 Na 0.0000E+00 0.0000E+00 3.4382E-02 O 1.4423E-02 1.5909E-04 3.1026E-01 C 4.7837E-01 4.9976E-01 2.2641E-04 H 5.0721E-01 5.0008E-01 6.2075E-01 The cutoff limit for phase or gas constituent activities is 1.00E-70 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [OLI Systems Results] Summary: Automatic Chemistry Model Databanks: Public Second Liquid phase Unit Set: Default Isothermal Calculation Temperature 25.000 °C Pressure 1.0000 atm Phase Amounts: Aqueous 67.794 mol Vapor 0.0 mol Solid 3.8508 mol 2nd Liquid 10.012 mol Aqueous Phase Properties: pH 6.9456 pH Ionic Strength 6.1513 mol/kg H2O Water Density 1.2016 g/ml