Microscopic expressions for the thermodynamic temperature

TL;DR

This paper introduces a novel approach to defining thermodynamic temperature through phase space vector fields, applicable to periodic systems and molecular dynamics simulations, expanding the theoretical framework of temperature measurement.

Contribution

It presents a new method for deriving thermodynamic temperature from phase space vector fields, with conditions for validity in specific systems and practical testing via MD simulations.

Findings

Valid phase functions for temperature in periodic systems

Conditions established for Molecular Dynamics ensembles

Successful testing with short-ranged potential MD simulation

Abstract

We show that arbitrary phase space vector fields can be used to generate phase functions whose ensemble averages give the thermodynamic temperature. We describe conditions for the validity of these functions in periodic boundary systems and the Molecular Dynamics (MD) ensemble, and test them with a short-ranged potential MD simulation.