Issue 44, 2016

On the calculation of equilibrium thermodynamic properties from molecular dynamics

Abstract

The purpose of statistical mechanics is to provide a route to the calculation of macroscopic properties of matter from their constituent microscopic components. It is well known that the macrostates emerge as ensemble averages of microstates. However, this is more often stated than implemented in computer simulation studies. Here we consider foundational aspects of statistical mechanics which are overlooked in most textbooks and research articles that purport to compute macroscopic behaviour from microscopic descriptions based on classical mechanics and show how due attention to these issues leads in directions which have not been widely appreciated in the field of molecular dynamics simulation.

Graphical abstract: On the calculation of equilibrium thermodynamic properties from molecular dynamics

Article information

Article type
Communication
Submitted
08 Apr 2016
Accepted
03 May 2016
First published
03 May 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 30236-30240

Author version available

On the calculation of equilibrium thermodynamic properties from molecular dynamics

P. V. Coveney and S. Wan, Phys. Chem. Chem. Phys., 2016, 18, 30236 DOI: 10.1039/C6CP02349E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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