7.7 How do I prepare data-files for ChemApp using FactSage?

FactSage V5.0 and more recent versions can be used to create thermochemical data-files for ChemSage, and also for ChemApp and ChemSheet. The type of thermochemical data-file FactSage writes are called “transparent” data-files, and can be used with virtually all versions of ChemApp running under the Microsoft Windows operating system.

Transparent data-files are usually not portable to other operating systems like Unix, ChemApp running on Unix will not be able to read such data-files. If you would like to use FactSage data with a Unix version of ChemApp, please contact GTT-Technologies.

Assuming you would like to use FactSage to create a thermochemical data-file for use with ChemApp, ChemSheet, or ChemSage running under Windows, here is a short description of the recommended procedure:

  • Enter the Equilib module of FactSage and input your choice of reactants.
  • Select the product compound species (i.e. the selected gas, liquid, and solid phases) and solution phases.
  • Perform some equilibrium calculations for the temperature and concentration ranges that you’re interested in, to make sure your selection of compound species and solution phases includes everything you want.
  • Use “File|ChemSage|Save ChemSage File” to store your current selection of thermochemical data to the transparent ChemSage data-file ChemSage.cst, which is written to your FactSage directory. 

    Note that a thermochemical data-file for ChemSage contains only the thermochemical data for the system you selected in FactSage, but no input conditions for an equilibrium calculation of any sort (like temperature or amounts of reactants).

  • After you have saved the data to a ChemSage file, we recommend saving your settings immediately to a FactSage EQUI*.DAT file, (“File|Save”), so that once you’re already calculating equilibria with ChemApp, you can later always recall the same configuration in FactSage, in order to perform interactive calculations, for instance for verification or documentation purposes, or to easily change your selection of phases.
  • See the ChemApp Programmer’s Manual (-> ChemApp documentation light/regular) for details on how to load the transparent data-file ChemSage.cst you just created into ChemApp. In short, it involves using the ChemApp subroutines TQOPNT, TQRCST, and TQCLOS.