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

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Williams, Stephen R.
Bernhardt, Debra
Evans, Denis J.
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2007
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Abstract

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 stretching.

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Molecular Physics

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105

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8

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Physical chemistry

Theoretical and computational chemistry

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