Seeking the C‑H‑O ReaxFF force‑field parameters from the paper Atomistic‑scale insights into the crosslinking of polyethylene induced by peroxides

Materials Project
1

Hello everyone,

I noticed the paper *Atomistic‑scale insights into the crosslinking of polyethylene induced by peroxides* performed relevant simulations using a C‑H‑O ReaxFF force‑field. However, the exact ffield.reax file and the specific reference for this parameter set are not given in the manuscript. I would like to obtain this C‑H‑O ReaxFF parameter set for my own simulation study. Does anyone know which ReaxFF parameter file was used in this work? Could you share the corresponding ffield.reax or the exact literature source? Many thanks for any suggestions.

2

Hi,

I don’t have the answer to this, but I’d suggest:

  1. Reaching out to the authors directly.

  2. Posting your question in the LAMMPS community, where you’ll likely find people with more relevant expertise.

Hope that helps!