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

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

2009-03-05

arxiv.org/abs/0903.1065v1

Langmuir Letters 25, 6596-6598 (2009)

Physics

Condensed Matter

Materials Science

5 pages, submitted to Langmuir

Scientific paper

10.1021/la900808f

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.

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