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    Melting of hexane monolayers adsorbed on graphite: the role of domains and defect formation

    Firlej, Lucyna
    Kuchta, Bogdan
    Roth, M. W.
    Wexler, Carlos, 1966-
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    [PDF] MeltingHexaneMonolayersAdsorbed.pdf (242.1Kb)
    Date
    2009
    Format
    Article
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    Abstract
    We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic model of the system: (i) fully atomistic representation of hexane; (ii) explicit site-by-site interaction with carbon atoms in graphite; (iii) CHARMM force field with carefully chosen adjustable parameters of non-bonded interaction; (iv) numerous $\ge$ 100 ns runs, requiring a total computation time of ca. 10 CPU-years. This has allowed us to determine correctly the mechanism of the transition: molecular reorientation within lamellae without perturbation of the overall adsorbed film structure. We observe that the melted phase has a dynamically reorienting domain-type structure whose orientations reflect that of graphite.
    URI
    http://hdl.handle.net/10355/7233
    Citation
    arXiv:0903.1065v1
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    • Physics and Astronomy publications (MU)

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