7.2 From where do I get these thermochemical data-files?
ma 星期一, 04/22/2013 - 16:23 发布
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 documentation (-> ChemApp documentation light/regular).
- If you are using FactSage, you can export data-files for use with ChemApp from the databases FactSage uses (e.g. the FACT or SGTE databases), see section 7.7 for details.
- If you are a user of ChemSage, you probably already have one or more thermochemical data-files for your specific needs. You can use these data-file with ChemApp too, see section 4.3 for details.
- Again, if you have ChemSage already, and a thermochemical database to go with it (e.g. the SGTE Pure Substance or the SGTE Solution Database), you can use the ChemAccess module of ChemSage to extract data-files for the systems of your choice. The resulting data-files you can use with ChemApp as well.
- Several other programs from the area of computational thermochemistry which have a database backend are also capable of writing data-files in ChemSage format.
- If you are looking for a data-file for a specific chemical system or an application, it is worth taking a look at GTT's repository of application-specific data-files. These are data-files which have been compiled already and are now available "off the shelf". Database Documentation serves as a searchable catalog program in this respect.
- Thermochemical data-files can be custom-made by GTT-Technologies. We specialise in the provision of thermochemical data and have access to all relevant sources and specialists around the world.
- And last but not least, you can create a thermochemical data by hand, either by starting from scratch, or by modifying an existing one. This might be a good alternative if you have the data already, if the thermochemical system in question is fairly simple, and if you have no access to any of the above alternatives.