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    Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygencontent studied by molecular dynamics simulation

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    Authors
    Terzyk, A.
    Gauden, P.
    Furmaniak, S.
    Wesolowski, R.
    Kowalczyk, Piotr
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Terzyk, Artur P. and Gauden, Piotr A. and Furmaniak, Sylwester and Wesolowski, Radoslaw P. and Kowalczyk, Piotr. 2010. Activated carbon immersed in water—the origin of linearcorrelation between enthalpy of immersion and oxygen content studied by molecular dynamics simulation. Physical Chemistry Chemical Physics 12 (36): pp. 10637-11152.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/C003894F
    ISSN
    14639076
    URI
    http://hdl.handle.net/20.500.11937/6410
    Collection
    • Curtin Research Publications
    Abstract

    First Molecular Dynamics simulation results of activated carbon immersion in water are reported. Using a Virtual Porous Carbon Model of ‘‘soft’’ carbon the influence of surface oxygen content, distribution of groups and micropore diameter on the enthalpy of immersion is studied. The empirical relation between enthalpy and concentration of surface groups (as well as polar surface area) is reproduced by molecular simulation results. It is shown that for strongly hydrophobic carbons immersed in water, the water–vapour interface inside pores appears. This interface vanishes with the rise in content of surface oxygen. We discuss some nuances of the interfacial region using proximal distribution functions and hydrogen bonds statistics. Finally we conclude that the mechanism of immersion process is in accordance with Pratt–Chandler theory of hydrophobic interactions.

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