Deterministic Derivation of NonEquilibrium Free Energy Theorems for Natural Isothermal Isobaric Systems

Details Deterministic Derivation of NonEquilibrium Free Energy Theorems for Natural Isothermal Isobaric Systems Deterministic Derivation of NonEquilibrium Free Energy Theorems for Natural Isothermal Isobaric Systems

2006-11-21

arxiv.org/abs/cond-mat/0611541v2

Molecular Physics, Vol. 105, No. 8, pp. 1059-1066 (2007)

Physics

Condensed Matter

Statistical Mechanics

9 pages, 2 figures

Scientific paper

10.1080/00268970701278393

The nonequilibrium free energy theorems show how distributions of work along nonequilibrium 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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