hkmoffat / cantera

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ck2cti duplicate issue #168

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
What steps will reproduce the problem?

When I try to convert this scheme: 

http://creckmodeling.chem.polimi.it/index.php/current-version-december-2012/c1c1
6-low-and-high-temperature

the ck2cti software during validation phase find these errors:

checking for duplicate reactions...
   declared duplicate reactions: 19 and 20
   declared duplicate reactions: 2728 and 2729
   error... undeclared duplicate reactions: 7749 and 7949
   error... undeclared duplicate reactions: 11083 and 11133

The reactions are:

reaction 7749
   C6H4CH3 + NPBENZ => C7H8 + C2H4 + C7H7
   rate coeff:  A, n, E = (40600, 2, 2025.57)

reaction 7949
   C6H4CH3 + NPBENZ => C7H8 + C6H4CH3 + C2H4
   rate coeff:  A, n, E = (135300, 2, 5307.08)

and:

reaction 11083
   CH2CHO + CYC6H10-O-14 => CH3CHO + CH3CO + C4H6
   rate coeff:  A, n, E = (45970, 2, 9860.46)

reaction 11133
   CH2CHO + CYC6H10-O-14 => CH3CHO + C4H6 + CH2CHO
   rate coeff:  A, n, E = (183900, 2, 11415.5)

I think that there is an error in validation phase of ck2cti software perhaps 
Cantera checks only the reactants for irreversible reactions, while Chemkin 
check reactants and products. 

What version of the product are you using? On what operating system?
I'm using Cantera 2.0.2 on Ubuntu 12.10.

Original issue reported on code.google.com by Luigi.Ac...@gmail.com on 1 Aug 2013 at 3:20

GoogleCodeExporter commented 9 years ago
This duplicate reaction detection has already been fixed in recent versions of 
the ck2cti converter. 

Issues caused by some of the unusual formatting of this mechanism 
(specifically, no 'END' on the thermo section) are fixed in r2508.

Original comment by yarmond on 2 Aug 2013 at 11:22

GoogleCodeExporter commented 9 years ago
[deleted comment]
GoogleCodeExporter commented 9 years ago
Thank you very much.

Original comment by Luigi.Ac...@gmail.com on 3 Aug 2013 at 11:50