Thermostat, Barostat, and Damping Parameter Impact on the Tensile Behavior of Graphene

Abstract

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