Influence of surface and torsion potentials on the melting properties of a hexane monolayer on a graphite substrate

Authors: Peters, Günther; Velasco, E.

Source: Molecular Physics, Volume 84, Number 5, 10 April 1995 , pp. 1039-1047(9)

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Abstract:

Molecular dynamics simulations of a hexane monolayer on the basal-plane surface of graphite have been performed for a number of temperatures, ranging from the solid to the fluid monolayer, to study the effect of surface and torsion potentials on its melting properties. The molecules are described by a skeletal model, where the interaction sites are represented by united atoms. The monolayer melts at a temperature which is strongly dependent on the surface potential, but not on the details of the torsional potential. The experimental heat of adsorption at zero coverage and the melting temperature of the layer at complete monolayer coverage are reproduced fairly well.

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268979500100721

Affiliations: 1: Faculty of Mathematical Studies, University of Southampton, Southampton, SO17 1BJ, UK

Publication date: 1995-04-10

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