I am trying to design CVD Reactor using COMSOL Multiphysics, for this i have to get the some of the unknowns in the Arhenius Rate expression K= A (T/Tre)^n e^(-E/RT). the unknowns are temperature exponent(n) and frequency factor(A) at different temperatures for the thermal decomposition of TTIP(Titanium tetra isopropoxide).is there any software available for generating the mechanisms and the above. I appreciate your suggestions and comments
Thanks and regards
Riyas V
As Jean wrote, you need experimental data of your reaction at different temperatures. I guess that you know energy activation “E” in your Arrhenius equation, which suggests that you have some experiments. If you have reaction kinetics experimental data at least four temperatures (four would be better) you can estimate “n”and “A” with non-linear regression. MatLab is a good option.
It depends on how you intended to compute the variable (whether it is from ab initio (DFT) or via experimentally) and the set of data availability. You have to indicate that before a clear response to your questions can be provided. Happy New Year
Dear Toyese Oyegoke
Thank you for your attention
can i get in touch you.
Happy New year
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