How to continuously remove the small molecule products from the system?

Hello everyone,

I am simulating the pyrolysis process of a certain material based on ReaxFF. small molecule products such as O2/H2O/CO/CO2 need to be continuously removed during the pyrolysis reaction.
One of the methods I understand for removing molecules is to use the include molecule command, depending on the atom ID to be removed. However, I do not know which atoms are included in the small molecule products during the pyrolysis reaction.

Thanks a lot.

Please have a look at the “delete” keyword of the fix reaxff/species command — LAMMPS documentation
This is available since LAMMPS version 3 Aug 2022 and may serve your needs.

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Note that certain aspects of the ‘delete’ keyword were added later, such as the ‘delete_rate_limit’ keyword on Jan 25, 2023.

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Thanks for your reply! The information you have provided has been very helpful!