This example:
This example demonstrates an isolated point calculation that includes benzene as a second liquid phase. For FACT and SGTE data, additional solutions (liquids for example) are specified in the Equilib [Menu Window] as possible product phases. For OLI databanks such a second liquid phase (the first one is always water) must be specied as an OLI '2nd liquid' option in the [Reactants Window].
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.
Load the example. Note that the OLI Option '2nd liquid' is checked (see the [Reactants Window]) and this phase is active in the [Menu Window]. For '2nd liquid' calculations OLI requires that the gas phase be present. In the [Menu Window] if you add/remove the gas (for example click on the gas '+' box) then the '2nd liquid' species are automatically included/excluded in the calculation.
Click on 'Calculate >>' to obtain the FactSage results.
The nature of the Equilib calculation requires that in the FactSage output there are always two sets of results for the '2nd liquid' (liquid2) phase - simply ignore the second set which is always flagged as '!' and which is always 0.0 moles. For example in the current example the results show there are 12.812 moles of the second liquid. (For FactSage users familiar with Equilib, the 'second liquid' is treated as an immiscible solution, option 'I', with one of the phases set dormant, option '!'.)
----------------------------------------------------------------- Comparison of Equilib results with an OLI SinglePoint Calculation OLI options in effect: '2nd liquid'. ----------------------------------------------------------------- [FACT Format] 55.508 H2O + 12.802 C6H6 = 0.00000 mol ( 0.13133 C6H6_BENZENEVAP + 0.31518E-01 H2OVAP) ( 25.00 C, 1 atm, gas_OLI, a=0.16285) + 12.812 mol ( 0.25381E-02 H2O_liq2 + 0.99746 C6H6_BENZENE_liq2) ( 25.00 C, 1 atm, liquid2#1) + 0.00000 mol ( 0.99962 H2O_liq2 ! + 0.38353E-03 C6H6_BENZENE_liq2 !) ( 25.00 C, 1 atm, liquid2#2, a= 1.0206) + 0.99941 mol ( 55.508 H2O + 0.22290E-01 C6H6_BENZENEAQ + 0.10079E-06 H[+1]_HION + 0.10079E-06 HO[-1]_OHION) ( 25.00 C, 1 atm, aqu_OLI) 2 product species identified with "!" have been suppressed (dormant) **************************************************************** H G V S Cp (cal) (cal) (l) (cal/K) (cal/K) **************************************************************** -3.63733E+06 -4.07740E+06 -3.11097E+02 1.47600E+03 9.60009E+02 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ChemSage Format] T = 25.00 C P = 1.00000E+00 atm V =-3.11097E+02 dm3 STREAM CONSTITUENTS AMOUNT/mol H2OVAP/gas_OLI/ 5.5508E+01 C6H6_BENZENEVAP/gas_OLI/ 1.2802E+01 EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: gas_OLI mol atm C6H6_BENZENEVAP 0.0000E+00 8.0645E-01 1.2420E-01 H2OVAP 0.0000E+00 1.9355E-01 3.0983E-02 TOTAL: 0.0000E+00 1.0000E+00 1.6285E-01 PHASE: liquid2#1 mol MOLE FRACTION ACTIVITY H2O_liq2 3.2519E-02 2.5381E-03 3.1393E-02 C6H6_BENZENE_liq2 1.2780E+01 9.9746E-01 1.2585E-01 TOTAL: 1.2812E+01 1.0000E+00 1.0000E+00 PHASE: liquid2#2 mol MOLE FRACTION ACTIVITY H2O_liq2 ! 0.0000E+00 9.9962E-01 3.1393E-02 C6H6_BENZENE_liq2 ! 0.0000E+00 3.8353E-04 1.2585E-01 TOTAL: 0.0000E+00 1.0000E+00 1.0206E+00 PHASE: aqu_OLI mol MOLALITY ACTIVITY H2O 5.5475E+01 5.5508E+01 1.0000E+00 C6H6_BENZENEAQ 2.2277E-02 2.2290E-02 2.2290E-02 HO[-1]_OHION 1.0073E-07 1.0079E-07 1.0075E-07 H[+1]_HION 1.0073E-07 1.0079E-07 1.0075E-07 TOTAL: 5.5498E+01 1.0000E+00 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL cal.K-1 cal cal.K-1 cal dm3 ******************************************************************** 9.60009E+02 -3.63733E+06 1.47600E+03 -4.07740E+06 -3.11097E+02 Properties for aqu_OLI: pH = 6.9967 Total solute molality = 0.0223 Ionic strength = 0.0000 Osmotic coefficient = 0.0000 Debye-Hueckel slope = 0.3915 Density/mol.dm-3 = 55.2543 Absolute viscosity/cP = 0.8907 Diffusivities/m2.sec-1: H2O 2.2813E-09 C6H6_BENZENEAQ 1.1403E-09 HO[-1]_OHION 5.2061E-09 H[+1]_HION 9.2428E-09 Mole fraction of system components: gas_OLI liquid2#1 liquid2#2 aqu_OLI H(+1) 2.7907E-01 5.0506E-03 6.6658E-01 6.6658E-01 O(-2) 1.3953E-01 2.5253E-03 3.3329E-01 3.3329E-01 BENZENE 5.8140E-01 9.9242E-01 1.2788E-04 1.3384E-04 2 constituents marked with '!' are dormant ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [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 12.802 mol Speciation Summary Total number of species: 10 User Related Aqueous Vapor Solid Second Inflows Inflows Species Species Species Liquid Species H2O H2O H2O - Vap H2O - 2ndLiq C6H6 C6H6 - Aq C6H6 - Vap C6H6 - 2ndLiq H+1 OH-1 Stream Parameters Stream Amt 68.310 mol Temperature 25.000 °C Pressure 1.0000 atm pH 6.9969 pH Ionic Strength 1.0075e-7 mol/kg H2O WaterActivity 1.0000 Activity Electrical Cond, specific 5.4791e-8 1/ohm Electrical Cond, molar 4.2989e-6 cm2/ohm-mol Viscosity, absolute 0.89072 cP Viscosity, relative 1.0000 cP/cP H2O Total Aqueous Vapor Solid 2nd Liquid -- g/ml g/ml g/ml g/ml Density -- 0.99676 0.0 0.0 0.87196 Total Aqueous Vapor Solid 2nd Liquid cal cal cal cal cal Enthalpy -3.6404e6 -3.7894e6 0.0 0.0 1.4904e5 Total and Phase Flows (Amounts) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol Mole 68.310 55.498 0.0 0.0 12.812 Total Aqueous Vapor Solid 2nd Liquid g g g g g Mass 2000.0 1001.2 0.0 0.0 998.85 Total Aqueous Vapor Solid 2nd Liquid L L L L L Volume 2.1499 1.0044 0.0 0.0 1.1455 Scaling Tendencies solids within temperature range Temperature Range Species Output (True Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol n/a mol H2O 55.508 55.475 0.0 0.0 0.032515 C6H6 12.802 0.022282 0.0 0.0 12.779 H+1 1.0069e-7 1.0069e-7 0.0 0.0 0.0 OH-1 1.0069e-7 1.0069e-7 0.0 0.0 0.0 Molecular Output (Apparent Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol n/a mol H2O 55.508 55.475 0.0 0.0 0.032515 C6H6 12.802 0.022281 0.0 0.0 12.779 Element Balance Total Aqueous Vapor Solid 2nd Liquid mol mol mol n/a mol BENZENE 0.0 0.022282 0.0 0.0 12.779 H(+1) 0.0 110.95 0.0 0.0 0.065031 O(-2) 0.0 55.475 0.0 0.0 0.032515