Work

An Efficient Temperature-Jump Method for the Calculation of Heat Capacities

Year: 2026

Type: preprint

Abstract: We demonstrate a new method for calculating the heat capacity of molecular systems by means of highly parallel molecular dynamics simulations. In an approach using dynamical non-equilibrium molecular dynamics, a temperature perturbation is applied to the system, enabling enhanced sampling of equilibrium phase space. Calculation of the isochoric heat capacity of TIP3P is used as an example to validate this method.

Source: ChemRxiv

DOI: 10.26434/chemrxiv.15008407/v1

Authors: Josh Dunn, Andrew R. McCluskey, A. Sofia F. Oliveira, Neil L. Allan, Adrian J. Mulholland

Institutions: University of Bristol, Diamond Light Source

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7211888631

Cites: 2

Cited by:

Related to: 10