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VlachosGroup / openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera
MIT License
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Activation barrier input file (EAs.inp, EAg.inp) #13

Open wittregr opened 4 years ago

wittregr commented 4 years ago

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 commented 2 years ago

@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 commented 2 years ago

I'd say this is possible with the current setup. Look at the reactor parser file.

Bharat Medasani

Engineer Princeton Plasma Physics Lab (PPPL)

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.

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