This example:
For detailed information on the OLI Databank in FactSage calculations, in the FactSage main menu click on 'General > OLI Systems, Inc. ...'.
In order to include OLI databanks in FactSage calculations you must add them to the FactSage database list. Note that OLIP (Public.ddb) is the OLI public core databank that is required for all OLI calculations in FactSage.
For example, at the top of the [Equilib Reactants Window] click on the 'Data Search > Databases ...' and this opens the [Databases Window]. Now click on (top left) 'File > Add a database .. ' and then click on 'Browse' (for OLI Systems the 'Database Type' can be Compound or Solution, it makes no difference) and locate the OLI databank folder (typically 'c:\Program Files\OLI\Databanks') on your PC (not on the network). Make sure 'Files of the type' is set to 'OLI Systems database (*.ddb)', locate and click on 'Public.ddb' and then 'Open' and this should return you to the [Compound (or Solution) - list of databases Window]. Click on OK and this should add OLIP (i.e. Public.ddb) to the list of databases. Now you should be able to perform the OLI Systems example described here.
In the [Reactants Window] there are 2 reactants (Inflows):
55.508 H2O + 10 NaCl =
The example is an isolated point calculation for NaCl solubility in water. To add more reactants click on '+' button (top left).
OLI options in effect: - none - . For an explanation of these options point to the items in the OLI options frame and click the mouse-right-button.
In the [Menu Window] the gas phase, the aqueous phase and all pure solids are included as posssible products. Although it is possible to drop species from the aqueous phase (click mouse-right-button on aqueous '+' to open the [Selection Window]) it is not possible to exclude the aqueous phase since it is essential to the OLI calculation. The product T and P are 25 C and 1 atm.
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.
Click on 'Calculate'. If you obtain the following output in the [Results Window] this means that this PC can successfully include OLI databanks in FactSage calculations.
In FactSage the results there are offered in two types of formats - FACT Format and ChemSage Format - you control them in the [Results Window] by clicking on 'Output > Format > ..'. The results show there are 3.8487 mol of NaCl(s) in equilibrium with 67.811 mole of aqueous phase where M Na[+] = M Cl[-] = 6.1513. There is no stable gas but its vapour pressure is 0.024112 atm. The equilibrium activity ('scaling tendecy') of NAOH.1H2O is 0.11898E-10.
Note there are a total of only 11 species in the system and only 2 species in the gas phase. Unlike current FACT or SGTE calculations, in OLI calculations you can exclude redox reactions among the charged species as in the above example (or you can partially or fully include them as demonstrated later on). To include partial or full redox reactions go to the [Reactants Window], select 'Include Redox' from the OLI Options at the bottom, click on 'Next' and then click on 'Select all > Close' in the Redox Options menu that will automatiaccly appear. Click on 'Calculate' and you should obtain the following output in the [Results Window]:
-----------------------------------------------------------------------------[Results Window] Results #1. Equilib and OLI SinglePoint Calculations - No Redox [FACT Format] [ChemSage Format] [OLI Systems Results] Results #2. Equilib Calculations - Include Redox [FACT Format] [ChemSage Format] ----------------------------------------------------------------------------- Results #1. Comparison of Equilib results with an OLI SinglePoint Calculation OLI options in effect: - none - ----------------------------------------------------------------------------- [FACT Format] 55.508 H2O + 10 NaCl = 0.00000 mol ( 0.24112E-01 H2O + 0.49710E-12 ClH) ( 25.00 C, 1 atm, gas_OLI, a=0.24112E-01) + 1.0000 mol ( 55.508 H2O_H2O + 6.1513 Cl[-1] + 6.1513 Na[+1] + 0.38866E-07 H[+1] + 0.38866E-07 HO[-1] + 0.13916E-12 ClH) ( 25.00 C, 1 atm, aqu_OLI) + 3.8487 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=0.11898E-10) + 0.00000 mol HNaO_NAOHPPT ( 25.00 C, 1 atm, S1, a=0.46953E-13) ***************************************************************** H G V S U Cp (J) (J) (l) (J/K) (J) (J/K) ***************************************************************** -1.990E+07 -2.139E+07 7.403E-02 4.996E+03 -1.990E+07 1.386E+03 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ChemSage Format] T = 25.00 C P = 1.00000E+00 atm V = 7.40327E-02 dm3 STREAM CONSTITUENTS AMOUNT/mol H2O/gas_OLI/ 5.5508E+01 ClNa_NACLPPT(s) 1.0000E+01 EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: gas_OLI mol atm H2O 0.0000E+00 1.0000E+00 2.3442E-02 ClH 0.0000E+00 2.0616E-11 4.8897E-13 TOTAL: 0.0000E+00 1.0000E+00 2.4112E-02 PHASE: aqu_OLI mol MOLALITY ACTIVITY H2O_H2O 5.5508E+01 5.5508E+01 7.5662E-01 ClH 1.3916E-13 1.3916E-13 4.5975E-13 HO[-1] 3.8866E-08 3.8866E-08 6.1147E-08 H[+1] 3.8866E-08 3.8866E-08 1.2555E-07 Na[+1] 6.1513E+00 6.1513E+00 6.1803E+00 Cl[-1] 6.1513E+00 6.1513E+00 6.1803E+00 TOTAL: 6.7811E+01 1.0000E+00 mol ACTIVITY ClNa_NACLPPT(s) 3.8487E+00 1.0000E+00 H3NaO2_NAOH.1H2O(s) 0.0000E+00 1.1898E-11 HNaO_NAOHPPT(s) 0.0000E+00 4.6953E-14 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 1.47053E+03 -1.99035E+07 4.98791E+03 -2.13907E+07 7.40327E-02 Properties for aqu_OLI: pH = 6.9012 Total solute molality = 12.3026 Ionic strength = 6.1513 Osmotic coefficient = 1.2582 Mole fraction of system components: gas_OLI aqu_OLI H(+1) 6.6667E-01 6.2080E-01 NA(+1) 0.0000E+00 3.4398E-02 O(-2) 3.3333E-01 3.1040E-01 CL(-1) 6.8737E-12 3.4398E-02 System density/g.cm-3 = 21.4017 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [OLI Systems Results] Calculation Summary SinglePoint1 Calculation for Work1 Automatic Chemistry Model Databanks: Public Unit Set: Default Isothermal Calculation Temperature 25.000 °C Pressure 1.0000 atm Stream Inflows Water 55.508 mol Sodium chloride 10.000 mol Speciation Summary Total number of species: 16 User Related Aqueous Vapor Solid Second Inflows Inflows Species Species Species Liquid Species H2O HCl H2O H2O - Vap NaCl NaCl NaOH Cl-1 HCl - Vap NaOH NaOH.1H2O HCl - Aq NaOH.1H2O H+1 OH-1 Na+1 Stream Parameters Stream Amt 65.508 mol Temperature 25.000 °C Pressure 1.0000 atm pH 6.9456 pH Ionic Strength 6.1513 mol/kg H2O Osmotic Pressure 409.00 atm WaterActivity 0.75662 Activity Electrical Cond, specific 0.25557 1/ohm Electrical Cond, molar 28.913 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 -- 1.2017 0.0 2.1638 0.0 Total Aqueous Vapor Solid 2nd Liquid cal cal cal cal cal Enthalpy -4.7662e6 -4.3879e6 0.0 -3.7831e5 0.0 Total and Phase Flows (Amounts) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol mol Mole 71.659 67.811 0.0 3.8487 0.0 Total Aqueous Vapor Solid 2nd Liquid g g g g g Mass 1584.4 1359.5 0.0 224.93 0.0 Total Aqueous Vapor Solid 2nd Liquid L L L L L Volume 1.2353 1.1313 0.0 0.10395 0.0 Scaling Tendencies solids within temperature range Temperature Range Sodium chloride 1.0000 0.0 350.00 °C inside range Sodium hydroxide monohydrate 4.9228e-12 12.000 60.000 °C inside range Species Output (True Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol n/a H2O 55.508 55.508 0.0 0.0 0.0 NaCl 3.8487 0.0 0.0 3.8487 0.0 HCl 1.2564e-13 1.2564e-13 0.0 0.0 0.0 Cl-1 6.1513 6.1513 0.0 0.0 0.0 H+1 3.5086e-8 3.5086e-8 0.0 0.0 0.0 OH-1 3.5086e-8 3.5086e-8 0.0 0.0 0.0 Na+1 6.1513 6.1513 0.0 0.0 0.0 Molecular Output (Apparent Species) Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol n/a H2O 51.407 51.407 0.0 0.0 0.0 NaCl 5.8992 2.0504 0.0 3.8487 0.0 HCl 4.1008 4.1008 0.0 0.0 0.0 NaOH 4.1008 4.1008 0.0 0.0 0.0 Element Balance Total Aqueous Vapor Solid 2nd Liquid mol mol mol mol n/a CL(-1) 0.0 6.1513 0.0 3.8487 0.0 H(+1) 0.0 111.02 0.0 0.0 0.0 NA(+1) 0.0 6.1513 0.0 3.8487 0.0 O(-2) 0.0 55.508 0.0 0.0 0.0
No Redox, Partial Redox, Full Redox =================================== Let us examine the species in the Equilib [List Window]: = ==== ======= ==== ===== + Code Species Data Phase = ==== ======= ==== ===== + 1 H2O(g) OLIP H2OVAP + 2 ClH(g) OLIP HCLVAP _ ____ __________ ____ ___________ 3 H2O(liq) OLIP H2O _ ____ __________ ____ ___________ + 4 ClH(aq) OLIP HCLAQ + 5 HO[-1](aq) OLIP OHION + 6 H[+1](aq) OLIP HION + 7 Na[+1](aq) OLIP NAION + 8 Cl[-1](aq) OLIP CLION _ ____ __________ ____ ___________ + 9 ClNa(s) OLIP NACLPPT + 10 HNaO(s) OLIP NAOHPPT + 11 H3NaO2(s) OLIP NAOH.1H2O _ ____ __________ ____ ___________
--------------------------------------------- Results #2. Equilib results OLI options in effect: 'Include Redox' --------------------------------------------- [FACT Format] 55.508 H2O + 10 NaCl = 0.00000 mol ( 0.24112E-01 H2OVAP + 0.49722E-12 ClH_HCLVAP + 0.18819E-26 H2VAP + 0.12266E-29 O2VAP + 0.31646E-31 Cl2_CL2VAP + 0.96865E-33 ClHO_HCLOVAP + 0.67661E-67 ClO2_CLO2VAP) ( 25.00 C, 1 atm, gas_OLI, a=0.24112E-01) + 1.0000 mol ( 55.508 H2O + 6.1513 Cl[-1]_CLION + 6.1513 Na[+1]_NAION + 0.38875E-07 H[+1]_HION + 0.38875E-07 HO[-1]_OHION + 0.13919E-12 ClH_HCLAQ + 0.45384E-30 H2AQ + 0.25962E-30 ClHO_HCLOAQ + 0.19270E-30 ClO[-1]_CLOION + 0.56860E-33 Cl2_CL2AQ + 0.47188E-33 O2AQ + 0.74966E-55 ClO2[-1]_CLO2ION + 0.27151E-60 HClO2_HCLO2AQ + 0.12643E-65 ClNaO3_NACLO3AQ + 0.41916E-65 ClO3[-1]_CLO3ION + 0.76040E-68 ClO2_CLO2AQ) ( 25.00 C, 1 atm, aqu_OLI) (Eh= 0.180 V, pH= 6.901) + 3.8487 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=0.28402E-51) + 0.00000 mol ClH6NaO5_NACLO2.3H2O ( 25.00 C, 1 atm, S1, a=0.61945E-56) + 0.00000 mol ClNaO2_NACLO2PPT ( 25.00 C, 1 atm, S1, a=0.33808E-57) + 0.00000 mol ClNaO3_NACLO3PPT ( 25.00 C, 1 atm, S1, a=0.11316E-65) The cutoff concentration has been specified to 1.000E-70 ***************************************************************** H G V S U Cp (J) (J) (l) (J/K) (J) (J/K) ***************************************************************** -1.990E+07 -2.139E+07 9.015E-02 5.016E+03 -1.990E+07 8.048E+02 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ChemSage Format] T = 25.00 C P = 1.00000E+00 atm V = 9.01506E-02 dm3 STREAM CONSTITUENTS AMOUNT/mol H2OVAP/gas_OLI/ 5.5508E+01 ClNa_NACLPPT(s) 1.0000E+01 EQUIL AMOUNT MOLE FRACTION FUGACITY PHASE: gas_OLI mol atm H2OVAP 0.0000E+00 1.0000E+00 2.3442E-02 ClH_HCLVAP 0.0000E+00 2.0621E-11 4.8909E-13 H2VAP 0.0000E+00 7.8048E-26 1.8861E-27 O2VAP 0.0000E+00 5.0871E-29 1.2194E-30 Cl2_CL2VAP 0.0000E+00 1.3124E-30 3.0875E-32 ClHO_HCLOVAP 0.0000E+00 4.0173E-32 9.1413E-34 ClO2_CLO2VAP 0.0000E+00 2.8061E-66 6.5705E-68 TOTAL: 0.0000E+00 1.0000E+00 2.4112E-02 PHASE: aqu_OLI mol MOLALITY ACTIVITY H2O 5.5508E+01 5.5508E+01 7.5662E-01 ClO2_CLO2AQ 7.6040E-69 7.6040E-69 2.5122E-68 Cl2_CL2AQ 5.6860E-34 5.6860E-34 1.8786E-33 H2AQ 4.5384E-31 4.5384E-31 1.4994E-30 ClHO_HCLOAQ 2.5962E-31 2.5962E-31 8.5774E-31 ClH_HCLAQ 1.3919E-13 1.3919E-13 4.5986E-13 O2AQ 4.7188E-34 4.7188E-34 1.5590E-33 ClNaO3_NACLO3AQ 1.2643E-66 1.2643E-66 4.1770E-66 HClO2_HCLO2AQ 2.7151E-61 2.7152E-61 8.9703E-61 HO[-1]_OHION 3.8875E-08 3.8876E-08 6.1161E-08 ClO2[-1]_CLO2ION 7.4966E-56 7.4966E-56 7.5319E-56 ClO3[-1]_CLO3ION 4.1916E-66 4.1916E-66 2.0921E-66 ClO4[-1]_CLO4ION NOT CALCD. NOT CALCD. <1.0000E-75 ClO[-1]_CLOION 1.9270E-31 1.9270E-31 1.9361E-31 H[+1]_HION 3.8875E-08 3.8875E-08 1.2558E-07 Na[+1]_NAION 6.1513E+00 6.1513E+00 6.1803E+00 Cl[-1]_CLION 6.1513E+00 6.1513E+00 6.1803E+00 TOTAL: 6.7811E+01 1.0000E+00 mol ACTIVITY ClNa_NACLPPT(s) 3.8487E+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 2.8402E-52 ClH6NaO5_NACLO2.3H2O(s) 0.0000E+00 6.1945E-57 ClNaO2_NACLO2PPT(s) 0.0000E+00 3.3808E-58 ClNaO3_NACLO3PPT(s) 0.0000E+00 1.1316E-66 ******************************************************************** Cp_EQUIL H_EQUIL S_EQUIL G_EQUIL V_EQUIL J.K-1 J J.K-1 J dm3 ******************************************************************** 8.04797E+02 -1.98951E+07 5.01560E+03 -2.13905E+07 9.01506E-02 Properties for aqu_OLI: pH = 6.9011 Eh/V = 0.3821 Total solute molality = 12.3026 Ionic strength = 6.1513 Osmotic coefficient = 1.2582 Mole fraction of system components: gas_OLI aqu_OLI CL(-1) 6.8737E-12 3.4398E-02 H 6.6667E-01 6.2080E-01 O 3.3333E-01 3.1040E-01 Na(0) 0.0000E+00 3.4398E-02 System density/g.cm-3 = 17.5753 The cutoff limit for phase or gas constituent activities is 1.00E-70 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~