It seems if we use columns 74-48, we're not compatible with Cantera.
That said, none of these use the extended line notation either, because none of them have more than 4 atom types.Īs context, what led me to open this issue is that RMG can now generate things with more than four elements (especially when a catalytic surface site counts as one) and so we need to choose how to represent them in CHEMKIN format. These are all the unique opening lines I have come across: But many of them do put other random junk in these columns, that we would have to ignore (mostly a digit in the first or last column, so would be easy enough to ignore, but.). Cosilab supports all popular data formats for chemical reaction mechanisms, thermodynamic data and molecular transport data. I have just checked through close to 100 chemkin files taken from combustion literature, and it looks like none of them use this feature. I'm going to finish writing it anyway, so there's a record of the decision, but we should probably have a think before fixing it. too.Īctually, I'm reconsidering this issue.
This format involves two sets of seven constants a1. parseComposition( lines + lines, 4, 5)īut of course it would be nice to include a unit test etc. Thermodynamic properties for ideal gases are tabulated in a variety of locations in Chemkin format.