CHEMThermo v1.10

CHEMThermo v. 1.10 (Sept. 2004)

CHEMThermo is a user-friendly application, written in Visual Basic, that:

• analyses the differences between 2 thermodynamic databases written in CHEMKIN format.
• calculates the specific heat (C_p), the enthalpy (H⁰) and the entropy (S⁰) of a species at any given temperature.
• compares the values of C_p, H⁰, S⁰ at three different temperatures, for the species in common.

Nota Bene: You must use a full stop "." as the decimal point and not a comma "," in your input files. And you must reset your computer via "Control Panel/Regional Options/Numbers" to Decimal Symbol="full" stop.

Installation

Unzip the downloaded CHEMThermo.zip, and launch the file called "setup.exe". You may be required to restart your computer.

We have successfully tested the application on a few computers in our department (mainly Windows 98, 2000 and XP). However, downloading and installing are done entirely at your own risk.

Email us sebastien.rolland@nuigalway.ie with your details if you want to be notified of updates.

Uninstall

Use the function "Add/Remove Programs" from your Control Panel.

How Does CHEMThermo Work?

You need to provide the filename of a CHEMKIN thermodynamic database (14 coefficients); which look like this:

THERMO

or if you are using Burcat's thermodynamic database (15 coefficients), like this:

• You can check your NASA coefficients at the medium temperature. If results are different (even slightly), CHEMThermo will highlight them in red like in the following figure.

• If you have a second thermodynamic database, repeat the former operation in the second frame, clicking on the button "Thermodynamic DataBase # 2".
• If the previous operations have worked perfectly, you can now to compare the two thermodynamic databases, clicking on the button "Compare". The comparator supplies the list of common species in both databases, the list of species present in the first database but not in the second, and the converse. An output file ("comp.txt") containing all the previous information is generated during this step. The list of different NASA coefficients between the two databases is also supplied.
• Finally, you can press the button named "Compare Common species". It will generate an output file called "comp2.txt", where Cp, Ho, So of the common species are compared at three different temperatures. The default temperatures are 300, 1000 and 2000 K, but you can modify these values if you want as long as you keep within the temperature range of your databases.
  A therometer symbol will warn you if your choice of temperatures is not compatible with one of the database.