Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems
Author(s)
Williams, Stephen R.
Bernhardt, Debra
Evans, Denis J.
Griffith University Author(s)
Year published
2007
Metadata
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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.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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Journal Title
Molecular Physics
Volume
105
Issue
8
Subject
Physical chemistry
Theoretical and computational chemistry