What's New in FactSage 5.2?

We plan to release the FactSage 5.2 update during the second week of May 2003. The update will permit you to upgrade both FactSage 5.0 (April 2001) and FactSage 5.1 (June 2002) to FactSage 5.2.

Although there are no changes to the databases, there are some major modifications and many minor changes to the FactSage modules. The following is a list of the major programming changes:-

FactSage

  • you can list the FactSage directories (help, data, my files, ChemSage, etc.) at any time by clicking on 'Tools > List of FactSage Directories ...'.

  • the debugging program ('Tools > Debug Program > ..') has been improved again. As with FactSage 5.1 it offers two levels of diagnostics that enable us to help you more efficiently when trying to resolve problems:

  • throughout the FactSage modules you may now store data and results in long file names that can include spaces, for example figure files in c:\My Results\My Figures\CaO-MgO-SiO2-Al2O3.fig. (although it is still recommended to install FactSage in the c:\FactSage directory)

    • Slide Show

  • presentations for some of the modules (Phase Diagram, Predom) have been updated and new presentations (EpH, Advanced Equilib) have been added.

    • Compound

  • the Tools > scale up - scale down bug is fixed. (The heat of transformation, if any, of any species created by this option was incorrect.)

  • the mixer option has been modified

    • Reaction

  • the bug with respect to magnetism in the Reaction module has been fixed. You can now include magnetic phases (FACT - NiO(s), SGTE Fe(s1), Fe(s2), Ni, etc.).

    • Predom and EpH

  • you can now specify various Units for temperature (K, C, F) and pressure (atm, bar, psi)

  • a bug that appeared in EpH diagrams above 500 K ('Run-time error 9: Subscript out of range') has been fixed

    • Equilib

  • There are more sample calculations on the use of Equilib. In the Equilib Reactants Window click on 'File > Directories ..' and then select

  • the program is more robust and a little faster.

  • OLI Systems, Inc has developed commercial computer software and databases that simulate aqueous-based chemical systems and employ a predictive thermodynamic framework for calculating the physical and chemical properties of multi-phase, aqueous-based systems. In addition to 79 inorganic elements and their associated aqueous species, the OLI Databank includes over 3000 organics (including electrolytes, chelates and organo-metallic species) applicable in the following ranges: temperature, -50 to 300 C; pressure, 0 to 1500 bar; ionic strength, 0 to 30 molal. Equilib can now import OLI aqueous data (possibly together with FACT, SGTE and other data) and employ them in the equilibrium calculations. Extensive details and examples are given in FactSage and the OLI Databank.

  • In the Units Window Pa is now offered as a unit of pressure.

  • In the Menu Window a new merge option enables you to import ideal dilute solutes into existing solution phases. For example in the CaO-Al2O3-SiO2-Tl2O-HfO2 system, the FACT-SLAG (Slag-liquid) solution does not contain the components Tl2O and HfO2. With the dilute solution option you create an ideal Henrian solution of Tl2O and HfO2 in the usual manner and then merge this dilute solution into FACT-SLAG by going to the FACT-SLAG extended menu and then clicking on 'm - merge dilute components from > Ideal Solution #1'. The imported species will be treated as Henrian solutes in FACT-SLAG. For more details check out 'Slide Show - Advanced Examples'.

  • In the Menu Window Scheil phase targeting now offers an option that permits you to keep phases that would normally be dropped from the calculation after they are formed.

  • In the Selection Window an ideal solution may now be specified as a separate phase in addition to its compound components. This means that a compound species can be both a pure substance as well as part of a solution - it will appear in both phases in the Output Window. In such a case the output will list the activity of a species in solution with respect to its pure standard state.

  • In the Reactants Window you can now edit and add reactants, change databases, change units etc. without the program objecting as much as it has done so in the past.

  • In the Reactants Window macro processing (click on 'File > Macro processing > Macro processing - more' for info) has been expanded to permit one to read and write files in the process and get return values from completed shell processes. Details are given in the new macro files Equilib*.mac (* = 4, 5 and 6) - click on 'File > Edit macro .. > .. Equilib*.mac'

  • It is now possible to specify an equilibrated solution phase (including its thermodynamic property data) as a reactant. First the equilibrated solution phase is created via a regular Equilib calculation. Then in the Results Window the equilibrated solution phase is exported as a [Stream] (click on 'Output > Stream File > Save stream file > Save solution > ...'). This is the same as before but now its extensive properties (H, S, Cp etc.) are also automatically stored with the [Stream]. This means that when the [Stream] is then imported as a reactant via the Reactants Window (click on 'Edit > Mixtures & Streams > Import a stream > ...') it is now possible to check the 'Initial Conditions' box and perform extensive properties changes (Delta H, etc.) that include the reactant solution data. For example, enthalpic calculations could be performed on hot metal (93%Fe-4%C-1%Mn-1%Si-S from FACT-FeLq) that had first been equilibrated at 1600 C and saved as a [Stream], and then imported as a reactant together with other reactants at varying temperatures (hot air at 200 C and CaO(s) at 25 C).

    • Phase Diagram

  • the program is more robust and a little faster.

  • you can now calculate some phase diagrams that were not possible in the previous version.

  • Predominance area type diagrams (for example Cu-SO2-O2 - log(P(SO2)) vs log(P(O2) at 1000 K) have been modified so that the gas phase is not automatically made dormant (i.e. metastable 'M'). You can still keep the gas dormant but this will produce condensed phases that appear stable even although P(gas) >> P(total). Now you are permitted to include the gas as a stable phase in the calculation and produce a more realistic phase diagram.

  • after you have calculated and displayed a phase diagram in the Figure Window, if you return to the Phase Diagram Menu Window and then save it (click on 'File > Save As > ...'), the next time you recall this stored system you will be prompted 'Show the figure calculated last time?' If you replay 'Yes' then the previously calculated phase diagram will be displayed in the Figure Window and you can continue interacting with it as before (create labels, etc.), and again return to the Phase Diagram Menu Window and save it with the modifications, and so on.

    • Optimize - remains unchanged. We are working on a new optimizer that is currently part of the ChemSage module.

    View Figure - remains unchanged. This module gives a very efficient but crude display of a figure. It employs little computer memory and is useful for displaying several figures at the same time. However for high quality displays, editing and manipulating use the Figure module instead.

    Figure - now has a template for the 'Frame & Scale'. A User defined template can be saved and imported to create standard Frame & Scale properties (Font size, color, name, grids, etc...). This is done with the help of 2 new buttons on the "Edit Frame" form.

    ChemSage Files

  • the importation of ChemSage files into the FactSage compound and solution databases is maintained and supported. The number of components remains at 32.
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