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Muthamid / chemical_kicetic_tools

Code snippets in Python language using the Cantera chemical kinetic open-source suite of tools.
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NUIGMech1.2 and even NUIGMech1.3. #1

Open linteli opened 1 day ago

linteli commented 1 day ago

I noticed in your code there are references to NUIGMech1.2 and even NUIGMech1.3. Are version 1.3 already available? I've searched everywhere but couldn't find any documentation beyond version 1.1. If you have access to these newer versions, would you mind sharing them with me?

Muthamid commented 21 hours ago

Hello Linteli. Thanks for having a look to the codes. Please check the next link to the the last paper I published when I was working on those mechanisms. If the mechanism is not there It may take me a week to get it back but I will and share with you, no problem at all. By the way, check the supplementary documentation, the mechanism (model) has to be included with the data base. Good luck in your work.

https://doi.org/10.1016/j.combustflame.2021.111626

linteli commented 17 hours ago

Dear Dr. Muthamid, Thank you very much for your response and sharing! I was pleasantly surprised to discover that you are the author of this paper - actually, I had just carefully studied this paper today and was deeply impressed by the research content. I have found the NUIGMech1.2 mechanism files (.MECH, .THERM, and .TRAN formats) in the supplementary materials. Regarding this, I have two questions I would like to ask:

These mechanism files appear to be in Chemkin format. Could you tell me which platform/software you used in your research - was it Chemkin or something else? I'm currently using Cantera with Python, which requires mechanisms in .yaml format. I've been trying to convert these files (.MECH, .THERM, and .TRAN) to .yaml using cmd commands, but keep encountering errors. Therefore, I'm considering switching to the platform you used to run the NUIGMech1.2 mechanism. The reaction path analyses (ROP analyses) in Figures 6 and 10 of the paper are excellent. I would like to know if these pathway diagrams were created by tracking C element flow, or if other analysis methods were used?

Thank you again for your generous sharing. Your research work has been tremendously helpful for my studies. Best regards

linteli commented 17 hours ago

Dear Dr. Muthamid, I found a file named "FluxAnalysis_ReactionPaths.py" in your materials. Could this be the code used for the ROP analyses in your paper? If so, this might provide some insights into my previous question about the reaction path analysis method.

Additionally, regarding my previous questions about the platform used and path analysis methods - any guidance you could provide would be greatly appreciated.

Thank you for your time and help!