Proper ReaxFF parametrization for the simulation of Alkali Activated Materials?

14 October 2024 0 2K Report

Hi,

I am going to conduct some reactive MD simulations on metakaolin with alkali activators. However, LAMMPS does not have a proper forcefield file for my system. Since I am new to REACTIVE molecular dynamics simulations, can anyone help me how to find the correct parametrizations? I already submitted a request on the PSU (Adri Van Duin) website.

Thanks in advance

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