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
Fund (PRF43277-B5). Computational support was provided by the University of Missouri Bioinformatics Consortium. | eng |
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 |