Saurabh Mishra

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Questions related from Saurabh Mishra

Can anyone tell where to obtain REAXFF potential file for Carbon, hydrogen and Titanium used in LAMMPS?

Currently, I am studying the hydrogen adsorption characteristics in Titanium doped carbon nanostructures using LAMMPS. Therefore, I need a reaxff potential file as it could provide higher accuracy...

29 April 2022 6,294 0 View

How to generate polycrystalline Carbon nanotube (CNT) for atomistic modelling?

Hello Everyone: Currently I am working on atomistic modelling of grain boundaries defects in CNTs therefore, I require a polycrystalline CNT. I have generated a polycrystalline graphene sheet...

27 October 2021 3,770 6 View