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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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Publication details

The article was received on 08 Apr 2016, accepted on 03 May 2016 and first published on 03 May 2016


Article type: Communication
DOI: 10.1039/C6CP02349E
Citation: Phys. Chem. Chem. Phys., 2016,18, 30236-30240
  • Open access: Creative Commons BY license
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    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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