3.3. Thermodynamic Data

All gas-phase species that appears in the reactions contained in the Gas-phase Kinetics input or in the Surface Kinetics input, must have associated thermodynamic data. The data may be extracted from a database file (for example, therm.dat) and/or read directly from the Gas-phase Kinetics input file. Details on the thermodynamic data format, whether including in the Gas-phase Kinetics input file or in a thermodynamic database file, are provided in Thermodynamic Data Format .


Note:  When thermodynamic data input is included in the Gas-phase Kinetics input file, it must immediately follow species data.



Note:  The therm.dat file distributed with Ansys Chemkin represents a historical (not necessarily best) collection of data accumulated by Sandia National Laboratories over the period from 1980 to 1995. The data fits in this collection are based on a variety of sources, including JANAF Tables, NASA, and computational chemistry calculations performed at Sandia and elsewhere. This data set has been fixed and not updated in order to assure backwards compatibility and consistency with published Chemkin results.