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Issue 44, 2016
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On the calculation of equilibrium thermodynamic properties from molecular dynamics

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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

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Article information


Submitted
08 Apr 2016
Accepted
03 May 2016
First published
03 May 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 30236-30240
Article type
Communication
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

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