5.1. Transport Data Format

The first 16 columns in each line of the database are reserved for the species name. Presently Ansys Chemkin is programmed to allow no larger than 16-character names. Columns 17 through 80 are free-format, and they contain the molecular parameters for each species. They are, in order:

  1. 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.

  2. The Lennard-Jones potential well depth in Kelvins.

  3. The Lennard-Jones collision diameter in angstroms.

  4. The dipole moment in Debye.

  5. The polarizability in cubic angstroms.

  6. The rotational relaxation collision number at 298 K.

  7. 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.

Note:  A Debye is 10-18 cm3/2 ergs1/2.