For chemistry mechanisms where Chemkin transport data has been specified, Ansys KINetics API provides the opportunity to get transport properties for multicomponent mixtures and for individual species, through the API calls.
In this section, we describe the parameters included in a Chemkin-compatible transport data
file. Such a data file should contain molecular parameters for all of the gas-phase species
defined in the system of interest. For each species, the parameters that must be included are:
the Lennard-Jones well depth 
in Kelvin, the Lennard-Jones collision diameter 
in angstrom, the dipole moment 
in Debye, the polarizability 
in cubic angstroms, the rotational relaxation collision number, 
(unitless) and an indicator regarding the nature and geometrical configuration
of the molecule. Species names must correspond exactly to those defined in the Gas-phase Kinetics
input file and in the Thermodynamic Database file.
Table 3.14: Example enries in a Transport data file provides examples of Transport input data. The first 16 columns in each line of the database are reserved for the species name. Columns 17 through 80 are free-format, and they contain the molecular parameters for each species. The parameters are, in order:
An index indicating whether the molecule has a monatomic, linear or nonlinear geometrical configuration. If the index is 0, the molecule is a single atom. If the index is 1 the molecule is linear, and if it is 2, the molecule is nonlinear.
The Lennard-Jones potential well depth
in Kelvins. The Lennard-Jones collision diameter
in Angstroms. The dipole moment
in Debye. Note: A Debye is 10-18cm3/2erg1/2.
The polarizability
in cubic angstrom. The rotational relaxation collision number
at 298 K. A "comment" line is one that has either a period (
.), slash (/), or exclamation mark (!) as the first non-blank character. In addition, on any line, any input that follows an exclamation mark is taken as a comment.
Table 3.14: Example enries in a Transport data file
| Species Name | Geometry |  |  |  |  |  |
|---|---|---|---|---|---|---|
| Al2Me6 | 2 |
471. |
6.71 | 0.0 | 0.0 | 1.0 |
| AlMe3 | 2 | 471. | 5.30 | 0.0 | 0.0 | 1.0 |
| AR | 0 | 136.500 | 3.330 | 0.000 | 0.000 | 0.000 |
| AR* | 0 | 136.500 | 3.330 | 0.000 | 0.000 | 0.000 |