Temperature Expressions and Thermostats

EasyChair Preprint 4935

Abstract

Molecular dynamics (MD) simulations are performed under certain thermodynamic conditions, typically at fixed temperature and pressure. The thermodynamic variables in the MD are modeled using equations that are called thermostats. Many different thermostats, deterministic and stochastic, have been proposed. In this presentation, we offer an extended set of microscopic temperature expressions, which includes expressions known in the literature as a special case, and also investigate some of their properties. Then we focused on a particular, but important case of mapping a vector of temperature expressions to temperature expressions. We expect that the latter result can be used to improve the schemes of well-known thermostats with minimal computational costs.

Keyphrases: Temperature expression, Thermostat, molecular dynamics

@booklet{EasyChair:4935,
  author    = {A. Samoletov and B. Vasiev},
  title     = {Temperature Expressions and Thermostats},
  howpublished = {EasyChair Preprint 4935},
  year      = {EasyChair, 2021}}