Thermostat, Barostat, and Damping Parameter Impact on the Tensile Behavior of Graphene
21 Pages Posted: 30 Nov 2022 Last revised: 21 Mar 2023
Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many nanomaterials, however few papers publish their thermostat and barostat damping parameters along with their methods. Using graphene as a subject, various integrator combinations from Nose-Hoover, Berendsen, and Langevin are used to investigate the impact of integrators and their damping parameters on system performance. It is found that for low barostat damping parameters, Nose-Hoover based integrators (NVE, NVT, NPT, NPH) result in similar distributions that converge with increasing barostat parameter. For Nose-Hoover and Berendsen thermostats, thermostat damping parameters have little impact, while the stochastic nature of Langevin creates difficulties.
Keywords: LAMMPS, Graphene, Nose-Hoover, NVT, NPT, Tensile
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