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    Monte Carlo Simulation of Adsorption-Induced Deformation in Finite Graphitic Slit Pores

    Access Status
    Fulltext not available
    Authors
    Diao, R.
    Fan, Chunyan
    Do, D.
    Nicholson, D.
    Date
    2016
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Diao, R. and Fan, C. and Do, D. and Nicholson, D. 2016. Monte Carlo Simulation of Adsorption-Induced Deformation in Finite Graphitic Slit Pores. Journal of Physical Chemistry C. 120 (51): pp. 29272-29282.
    Source Title
    Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.6b10135
    ISSN
    1932-7447
    School
    Department of Chemical Engineering
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DE160100959
    URI
    http://hdl.handle.net/20.500.11937/56869
    Collection
    • Curtin Research Publications
    Abstract

    We present a grand canonical Monte Carlo simulation study of deformation in graphitic slit pores induced by argon adsorption at sub- and supercritical temperatures. We find that solvation pressure is the driving force for the deformation. This is analyzed by studying its spatial distribution across the pore in order to understand the effects of adsorbate location on the deformation. We find that (1) pore width affects the packing of the adsorbate molecules and note that the zero solvation pressure at saturation pressure could be used to distinguish between commensurate and incommensurate pores, and (2) thermal fluctuation increases with temperature meaning that molecular excursions are closer to the pore walls at high temperatures, resulting in greater repulsion compared to that at lower temperatures. Consequently, the pore deformation depends on an intricate interplay between packing and thermal fluctuation.

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