error while generating cti file

[Archanaa Raghavan]

Hi everyone

i'm trying to convert chemkin mechanism file to cantera suitable cti format. the mechnaism (PFA the files) corresponds to soot evaluation for methane combustion at high temperature. While i could get the cti file, the mechanism fails at validation stage and i get the following error

  CanteraError thrown by GasTransportData::validate: 

invalid geometry for species 'CSOLID'. 'nonlinear' specified, but species only contains 1 atoms.  

  so the error occurs as In the transport file , CSOLID defined with geometry = nonlinear, which apparently is not valid for a species with only 1 atom or undefined structure.  

i tried few things to overcome the error (removed the line corresponding to CSOLID in transport file, ignoring the transport file while creating the ctif ile ), but they were futile. Any help would be appreciated

Thnaks and regards

Archanaa

[Ingmar Schoegl]

Support for CTI has been long removed (the new YAML format was started with Cantera 2.5, and the legacy CTI/XML formats were removed in Cantera 3.0 starting in 2022; see https://github.com/Cantera/cantera/pull/1291). From that perspective, the recommendation would be to use the new YAML format; for all practical purposes, CTI should be considered defunct.

-is-

[Archanaa Raghavan]

Hi as suggested I converted the chemkin file to yaml format and tried again.. but still the mechanism fails at validation stage. Both the error message and yaml file are attached. also kindly suggest any other mechanism for evaluating soot in methane oxidation/combustion

Thanks and regards

Archanaa

[Ray Speth]

Hi Archanaa,

The best workaround is to declare the geometry of CSOLID to be "atom" in the YAML file, or to set the second element in the original input file's entry for CSOLID to a "0" instead of "2".

I'm not able to replicate the error you attached in your second message. Using the attached input file, I only get the original error about the geometry of CSOLID.

Regards,

Ray

[Michael Pa]

Were you ever able to get the surface file to work in Cantera?

I am having a problem with I think the same CRECK mechanisms...

[Archanaa Raghavan]

Dear ray

Thank you very much for the suggestion. I declared the geometry of CSOLID to be ATOM AND IT WORKED.

Regards

Archanaa