##### URI
http://hdl.handle.net/10355/7233
 dc.contributor.author Firlej, Lucyna eng dc.contributor.author Kuchta, Bogdan eng dc.contributor.author Roth, M. W. eng dc.contributor.author Wexler, Carlos, 1966- eng dc.date.issued 2009 eng dc.description http://arxiv.org/ftp/arxiv/papers/0903/0903.1065.pdf eng dc.description.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. eng dc.description.sponsorship This material is based upon work supported in part by the Department of Energy under Award Number DE-FG02-07ER46411. Acknowledgment is made to the Donors of The American Chemical Society Petroleum Research eng Fund (PRF43277-B5). Computational support was provided by the University of Missouri Bioinformatics Consortium. dc.identifier.citation arXiv:0903.1065v1 eng dc.identifier.uri http://hdl.handle.net/10355/7233 eng dc.language English eng dc.publisher arXiv eng dc.relation.ispartofcollection University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications eng dc.subject.lcsh Condensed matter eng dc.subject.lcsh Materials science eng dc.subject.lcsh Statistical mechanics eng dc.title Melting of hexane monolayers adsorbed on graphite: the role of domains and defect formation eng dc.type Article eng
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