Dear all, I have recently calculated the rate coefficients for Irreversible exchange reactions with transition state structures by mesmer.（excess+deficient--TS-->sink+sink） In the output file, Canonical (high pressure) rate coefficients are calculated normally, but Bartis-Widom Phenomenological Rate Coefficients and species/time profiles are shown as “nan”.
I tried my best to see if anything is wrong, but I failed all the day. I couldn't find a good solution , so I came to ask a question.
Sorry for taking up your time.
Thanks a lot.
Kalok
Sorry for my slow response and thank-you again for supporting MESMER.
Thank-you for sending your input. I see from this file that the only reaction is an irreversible exchange reaction. This reaction type is a bimolecular reaction and so the associated rate coefficient has no pressure dependence. This reaction type was added for a specific purpose, as give in section 4 on page 45 of the manual, that is to provide an alternative channel for a bimolecular source term species to be consumed, which often occurs in experiments and so needs to be accounted for in the analysis of experimental data. The Bartis-Widom method relies on there being at least one modelled species present and as your system has none it is causing a problem. We had not anticipated this situation and we will add a check in the next release.
Thank-you for bringing this issue to my attention.
Regards, Struan
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Dear all, I have recently calculated the rate coefficients for Irreversible exchange reactions with transition state structures by mesmer.（excess+deficient--TS-->sink+sink） In the output file, Canonical (high pressure) rate coefficients are calculated normally, but Bartis-Widom Phenomenological Rate Coefficients and species/time profiles are shown as “nan”.
I tried my best to see if anything is wrong, but I failed all the day. I couldn't find a good solution , so I came to ask a question.
Sorry for taking up your time.
Thanks a lot.
Kalok
another tries
Last edit: Kalok Ho 2024-12-13
Dear Kalok,
Sorry for my slow response and thank-you again for supporting MESMER.
Thank-you for sending your input. I see from this file that the only reaction is an irreversible exchange reaction. This reaction type is a bimolecular reaction and so the associated rate coefficient has no pressure dependence. This reaction type was added for a specific purpose, as give in section 4 on page 45 of the manual, that is to provide an alternative channel for a bimolecular source term species to be consumed, which often occurs in experiments and so needs to be accounted for in the analysis of experimental data. The Bartis-Widom method relies on there being at least one modelled species present and as your system has none it is causing a problem. We had not anticipated this situation and we will add a check in the next release.
Thank-you for bringing this issue to my attention.
Regards, Struan
Dear Struan,
Thank you so much for your response!