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    Constant pressure path integral Gibbs ensemble Monte Carlo method

    Access Status
    Fulltext not available
    Authors
    Kowalczyk, Piotr
    Gauden, P.
    Terzyk, A.
    Pantatosaki, E.
    Papadopoulos, G.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Kowalczyk, Piotr and Gauden, Piotr A. and Terzyk, Artur P. and Pantatosaki, Evangelia and Papadopoulos, George K. 2013. Constant pressure path integral Gibbs ensemble Monte Carlo method. Journal of Chemical Theory and Computation. 9 (7): pp. 2922-2929.
    Source Title
    Journal of Chemical Theory and Computation
    DOI
    10.1021/ct400110c
    ISSN
    15499618
    URI
    http://hdl.handle.net/20.500.11937/10730
    Collection
    • Curtin Research Publications
    Abstract

    We present the implementation of a real-space constant pressure path integral Gibbs ensemble Monte Carlo (CP-PIGEMC) method for the simulation of one-component fluid consists of distinguishable quantum particles (henceforth referred to as Boltzmannons) in an external potential field at finite temperatures. We apply this simulation method to study the para-H2 adsorption in NaX zeolite at 77 K and pressures up to 100 bar. We present a new set of effective solid-fluid parameters optimized for path integral simulations of hydrogen isotope adsorption and separation in synthetic zeolites. The agreement among CP-PIGEMC, experiment, and the path integral grand canonical Monte Carlo method (PIGCMC) is very good, even at high pressures. CP-PIGEMC is a particularly useful method for simulation of one-component quantum fluid composed of Boltzmannons at finite temperatures, when the chemical potential is difficult to measure or calculate explicitly.We present the implementation of a real-space constant pressure path integral Gibbs ensemble Monte Carlo (CP-PIGEMC) method for the simulation of one-component fluid consists of distinguishable quantum particles (henceforth referred to as Boltzmannons) in an external potential field at finite temperatures. We apply this simulation method to study the para-H2 adsorption in NaX zeolite at 77 K and pressures up to 100 bar. We present a new set of effective solid-fluid parameters optimized for path integral simulations of hydrogen isotope adsorption and separation in synthetic zeolites. The agreement among CP-PIGEMC, experiment, and the path integral grand canonical Monte Carlo method (PIGCMC) is very good, even at high pressures. CP-PIGEMC is a particularly useful method for simulation of one-component quantum fluid composed of Boltzmannons at finite temperatures, when the chemical potential is difficult to measure or calculate explicitly.

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