3.2.3. Thermodynamic Data (Optional)

Any chemical species that appears in a problem must have thermodynamic data associated with it. The data may be extracted from a database file (for example,therm.dat) and/or read from the Gas-phase Kinetics input file. If all the thermodynamic data are to be extracted from a database file, then no thermodynamic data input is required. However, if you wish to override information in the database or to provide data on species not in the database, then Gas-phase Kinetics input is needed.

Note:  When thermodynamic data input is required, it must immediately follow species data.

The first thermodynamic data line must start with the word THERMO (or THER). If all the thermodynamic data are input directly through the Gas-phase Kinetics input file, then the first line must read THERMO ALL and the program will not try to open a Thermodynamic database file. For this option the next line must be line 2 of Table 3.1: Summary of the rules for thermodynamic data. For either option, the subsequent thermodynamic data lines must be in the format of lines 3 - 6 of Table 3.1: Summary of the rules for thermodynamic data. (For the THERMO option, the midpoint temperature is taken from line 2 information already in the Thermodynamic database.) As many species as needed can be included as THERMO input.

The following is a summary of the possibilities for specifying thermodynamic data:

Case 1: All thermodynamic data from database file

  1. A database file is opened (for example, therm.dat).

  2. No THERMO data required as input to the KINetics Pre-processor.

Case 2: Thermodynamic data from database and input files

  1. A database file is opened (for example,therm.dat).

  2. Include the following lines in the Chemistry Input File, after the species data:

    THERMO
    <DATA>
    END

    Where <DATA> is replaced by the data in Table 3.1: Summary of the rules for thermodynamic data format (lines 3 - 6 repeated) for each species not in the database or to override species in database.

Case 3: All thermodynamic data from input file

  1. No Thermodynamic database file is required.

  2. Include the following lines in the Chemistry Input File, after the species data:

    THERMO ALL
        <DATA>
        END

    Where <DATA> is replaced by the data in Table 3.1: Summary of the rules for thermodynamic data format (lines 3 - 6 repeated) for at least all species named in the species data.