RMG for polymers

[grimandipace]

Context

I am attempting to generate pyrolysis reactions for polyethylene

Question

I recently discovered RMG and think it could be a powerful tool for my project: studying the decomposition of polyethylene (PE) into specific products. I want to generate PE decomposition reactions with corresponding thermodynamic and kinetic parameters. I know RMG works best for small molecules; are there practical workarounds to model PE decomposition and produce a broad product distribution? I saw a related GitHub issue about PET (#821), but it doesn’t address wide product distributions.

rmg-for-polyhydrocarbon.txt

[grimandipace]

I found a publication that describes pyrolysis of a surrogate oil (undecane + toluene + dodecylbenzene) using RMG. I will you this as a starting point to see if I can expand it's approach to polythylene pyrolysis.