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The system I want to simulate is a benzene ring molecule sandwiched by Al2O3 nano-rod on both sides along the z axis. There is no chemical bonding between benzene ring and the Al2O3 compound. I want to study the thermal conductance for such system.

What type of potential should I choose for such system? Can I choose the pair_style reax/c for the C-Al atom; and pair_style lj/cut 3.0 for C-C atoms; pair_style lj/cut 2.0 for Al-O atoms. Does it make sense?

Thank you in advance.

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You are free to choose any combination of pair_styles for the atoms. However, the question of it making sense is an entirely different problem, and you would need to benchmark your simulations by comparing it to experimental data and (or) previous simulations.

For example, in the system that i am studying (alumina oligomerization) I use both lj/coul/cut and gauss/cut pair_styles to describe the interactions between Al and O atoms. However, I know that it works because it was previously benchmarked here.

In summary, you are free to choose whichever combination that you think works for your system, but benchmark them before production runs.

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  • $\begingroup$ Thank you for your suggestion. I will refer to reference and try to follow some published choice of potential. $\endgroup$
    – Kieran
    Commented Apr 7 at 15:02

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