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  • 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)
    Bernhardt, Debra J.
    Year published
    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.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
    Publisher URI
    http://www.informaworld.com/smpp/title~content=t713395160~link=cover
    DOI
    https://doi.org/10.1080/00268970701278393
    Subject
    Physical chemistry
    Theoretical and computational chemistry
    Publication URI
    http://hdl.handle.net/10072/21443
    Collection
    • Journal articles

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