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

Stephen R. Williams; Debra J. Searles; Denis J. Evans

doi:10.1080/00268970701278393

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

Stephen R. Williams^*, Debra J. Searles, Denis J. Evans

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1059-1066
Number of pages	8
Journal	Molecular Physics
Volume	105
Issue number	8
DOIs	https://doi.org/10.1080/00268970701278393
Publication status	Published - Apr 2007

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AB - 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.

KW - Fluctuation theorem

KW - Jarzynski equality

KW - Molecular dynamics

KW - Simulation

KW - Statistical mechanics

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

Abstract

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