REAX Parameters for SiCOH

LAMMPS LAMMPS Beginners
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1

Dear all,

I am a beginner at LAMMPS, I am sorry if the answer to my question is simple. I want to study the stability and mechanical properties of SiCOH films using LAMMPS. Raymunt et al. (2015) mentioned that the best potential to study the material is REAX potential. They mentioned that they used the parameters from a list available for these atoms on the LAMMPS website. However, I could find these mentioned parameters neither on the page, potentials folder, or in the literature. How can I find these parameters? Or is there any other potential that I can use?

PS: The structure I am interested in consists of some oxygens bonded with Si and some CH3 groups bonded with Si.

Thank you for your time and consideration.

Sincerely,
P.

2

All ReaxFF parameter sets have an associated publication. That would have to be mentioned in the citations of the publication you are referring to, otherwise that would be a publication that does not even adhere to the most minimal standards of scientific writing. “LAMMPS website” is not an adequate reference. So, either you have to have a closer, second look at that publication and identify the publication in question, or you should ignore that publication.