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    Cross-over mechanism of the melting transition in monolayers of alkanes adsorbed on graphite and the universality of energy scaling

    Firlej, Lucyna
    Kuchta, Bogdan
    Roth, M. W.
    Wexler, Carlos, 1966-
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    [PDF] CrossoverMechanismMeltingTransition.pdf (240.9Kb)
    Date
    2009
    Format
    Article
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    Abstract
    The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines the stiffness of flexible molecules. In molecular simulations often ad-hoc values for the scaling factor (SF) are adopted without adequate justification. In this letter we demonstrate for the first time that the precise value of the SF has direct consequences on the critical properties and mechanisms of systems undergoing a phase transition. By analyzing the melting of n-alkanes (hexane C6, dodecane C12, tetracosane C24) on graphite, we show that the SF is not a universal feature, that it monotonically decreases with the molecular length, and that it drives a cross-over between two distinct mechanisms for melting in such systems.
    URI
    http://hdl.handle.net/10355/7234
    Citation
    arXiv:0902.4422v1
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    • Physics and Astronomy publications (MU)

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