Activation barrier input file (EAs.inp, EAg.inp)

[wittregr]

Chemkin allows for activation energies to be set for each run in a series as specified in Tflow.inp. These activation energies are usually set to allow a temperature-dependent activation energy. Therefore, a separate activation energy in the EA input file aligned with the temperature of the simulation as specified in Tflow.inp accomplishes this task. Chemkin provides two input files for this purpose; one for the surface reactions (EAs.inp) and one for the gas reactions (EAg.inp). In addition, there is a flag in tube.inp to turn on/off the use of a separate EA input file (lEA). In the EA input file EA's are specified by reaction. If the IEA flag is True then Chemkin looks for an EA in the EA input file otherwise it uses the EA specified in surf.inp or gas.inp.

[skasiraj]

@wittregr In OpenMKM we can run parametrized studies at various T,P and flow-rate (analogous to the Tflow file in Chemkin). But at this time we cannot change the parameters (such as Ea in this case) specifically for each run via a paramter in the input files. An alternate solution would be to use pMuTT to generate a unique reactor.yaml and thermo.xml, for each of these distinct cases (where the Ea is unique to the given T). You could use the omkm-python interface to do this automatically from python. Please contact me if this is something you are interested in.

[mbkumar]

I'd say this is possible with the current setup. Look at the reactor parser file. Bharat Medasani Engineer Princeton Plasma Physics Lab (PPPL)

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On Mon, Nov 1, 2021 at 2:54 PM Sashank Kasiraju ***@***.***> wrote: @wittregr <https://github.com/wittregr> In OpenMKM we can run parametrized studies at various T,P and flow-rate (analogous to the Tflow file in Chemkin). But at this time we cannot change the parameters (such as Ea in this case) specifically for each run via a paramter in the input files. An alternate solution would be to use pMuTT to generate a unique reactor.yaml and thermo.xml, for each of these distinct cases (where the Ea is unique to the given T). You could use the omkm-python interface to do this automatically from python. Please contact me if this is something you are interested in. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#13 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA62VEFDICEM6ZPWDVQWUQTUJ3O6XANCNFSM4MEC7A4Q> .