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PreprintCC BYChemRxiv

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

  • Josh Dunn1
  • Andrew R. McCluskey1,2
  • A. Sofia F. Oliveira1
  • Neil L. Allan1
  • Adrian J. Mulholland1
  1. 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol, UK, BS8 1TS
  2. 2Diamond Light Source, Harwell Campus, Didcot, UK, OX11 0DE
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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.

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Cite

BibTeXRIS
BibTeX
@misc{dunn2026efficient,
  title = {{An Efficient Temperature-Jump Method for the Calculation of Heat Capacities}},
  author = {Josh Dunn and Andrew R. McCluskey and A. Sofia F. Oliveira and Neil L. Allan and Adrian J. Mulholland},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008407/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008407/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - An Efficient Temperature-Jump Method for the Calculation of Heat Capacities
AU  - Josh Dunn
AU  - Andrew R. McCluskey
AU  - A. Sofia F. Oliveira
AU  - Neil L. Allan
AU  - Adrian J. Mulholland
PY  - 2026
DA  - 2026/09/07
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008407/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008407/v1
AB  - 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.
ER  -