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Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

Williams, Stephen; Searles, Debra; Evans, Denis

Description

The non-equilibrium free energy theorems show how distributions of work along non-equilibrium paths are related to free energy differences between the equilibrium states at the end points of these paths. In this paper we develop a natural way of barostatting a system and give the first deterministic derivation of the Crooks and Jarzynski relations for these isothermal isobaric systems. We illustrate these relations by applying them to molecular dynamics simulations of a model polymer undergoing...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/29889
Source: Molecular Physics
DOI: 10.1080/00268970701278393

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