Thermochemical data

To determine a chemical equilibrium, you need two things: A program which performs the necessary calculations (see section 6.1), which is what ChemApp does a data-file (also referred to as a ChemSage data-file) which contains the thermochemical data of all the phases and species in the chemical system you are investigating. ChemApp reads a thermochemical data-file […]

Thermochemical data-files for ChemApp (and ChemSage, for that matter) can come from a variety of sources: ChemApp, as well as ChemApp light, comes with several example data-files for various chemical systems, which let you start gathering programming experience right away. These example data-files are also used for the code example which are part of the ChemApp

The ChemApp distribution contains several example data-file for you to browse. The ChemApp documentation (->ChemApp documentation light/regular) also has these data-files included, you can find them in the appendix. One data-file (cosi.dat, for the system C-O-Si), is explained very thoroughly, line-by-line.

Support for user-defined models has been added to ChemApp, please contact GTT-Technologies for details if you are interested in this feature.

There are two common reasons for this effect: If the data-file is in ASCII form, check whether the line endings are correct. If the data-file has been copied from a different platform (e.g. from a DOS to a Unix machine), it could be that the line endings have not been converted properly. ChemFile only converts data-files from

As you might know, ChemSage data-files come in ASCII, binary, and transparent flavors. Whereas ASCII data-files are portable between platforms and compilers, binary files are not. There is no Fortran standard with respect to binary files, the result is that a binary file created on one platform or compiler (e.g. with ChemSage or FACTWin) is in most cases

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