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dc.contributor.authorFirlej, Lucynaeng
dc.contributor.authorKuchta, Bogdaneng
dc.contributor.authorRoth, M. W.eng
dc.contributor.authorWexler, Carlos, 1966-eng
dc.date.issued2009eng
dc.descriptionhttp://arxiv.org/ftp/arxiv/papers/0902/0902.4422.pdfeng
dc.description.abstractThe 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.eng
dc.description.sponsorshipAcknowledgment is made to the donors of The American Chemical Society Petroleum Research Fund (PRF43277-B5) for the support of this research. This material is based upon work supported in part by the Department of Energy under award number DE-FG02-07ER46411. Computational resources were provided by the University of Missouri Bioinformatics Consortium.eng
dc.identifier.citationarXiv:0902.4422v1eng
dc.identifier.urihttp://hdl.handle.net/10355/7234eng
dc.languageEnglisheng
dc.publisherarXiveng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publicationseng
dc.subject.lcshCondensed mattereng
dc.subject.lcshMaterials scienceeng
dc.subject.lcshSoft condensed mattereng
dc.subject.lcshStatistical mechanicseng
dc.titleCross-over mechanism of the melting transition in monolayers of alkanes adsorbed on graphite and the universality of energy scalingeng
dc.typeArticleeng


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