search

slepicka-craig / cantera

Automatically exported from code.google.com/p/cantera
0 stars 0 forks source link

Cantera's converter for Chemkin-format surface reaction mechanism file #76

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago 
I'd like to use Chemkin-format surface reaction mechanism files. Does anyone 
have a programme converting these files to Cantera's input format?

Thanks!

Hua Li

Original issue reported on code.google.com by bet...@163.com on 18 Apr 2012 at 12:52

GoogleCodeExporter commented 9 years ago 
The question of using Chemkin-format surface mechanisms has come of several 
times on the Cantera user's group, so I think there is enough interest in this 
feature that it should be added to Cantera. Surface reactions are already 
supported in Cantera, including an appropriate syntax for CTI input files, it's 
just the converter for Chemkin-format mechanisms that needs to be updated.

The old C++-based ck2cti converter (present in versions of Cantera up to 2.0) 
would silently ignore all surface related keywords. The newer Python mechanism 
converter will currently exit with an error when encountering some of these 
keywords.

Original comment by yarmond on 13 Nov 2012 at 7:10

GoogleCodeExporter commented 9 years ago 
Neither old, nor new py (2.1) ck2cti converter doesn't parse surface reaction 
correctly at all, since it doesn't create "surface_reaction" elements in .cti 
file, but "reaction" elements as for gas-phase reactions. Therefore, 
ctml_writer.py misses pre-exponentials conversion lines 1114-1115 for surface 
reaction (numbering from revision 1906) and enters lines 1128-1129 as for 
gas-phase reactions. So, we have wrong surface_reactions pre-exponentials.
So, applying "surface_reaction" keyword and tracking this bug must be mentioned 
when updating converter.

Original comment by mitro...@gmail.com on 6 Oct 2013 at 6:29