All-atom Molecualr Dynamics simulations of partial pentane and hexane films on grahite", - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Communication Dans Un Congrès Année : 2009

All-atom Molecualr Dynamics simulations of partial pentane and hexane films on grahite",

Résumé

We compare the self-assembly patterns of pentane (C5H12) and hexane (C6H14) adlayers physisorbed onto graphite at various coverages using the results of molecular dynamics simulations. Near monolayer coverage, the solid low temperature structure of the pentane film is nematic, and that of hexane-herringbone-like. At submonolayer coverages both systems exhibit three distinct topological regimes: vacancy patches at higher densities, percolating networks at intermediate densities and ultimately individual patches. The systems' orientational behavior and melting dynamics is discussed with respect to its unique density-dependent topology. The simulations explicitly include hydrogens of pentane and hexane and the graphite is modeled as a six-layer all atom structure. Work supported by the U.S. Department of Energy (DE-FG02-07ER46411) and the American Chemical Society Petroleum Research Fund (PRF43277-B5). Computational resources were provided by the University of Missouri Bioinformatics Consortium.
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Dates et versions

hal-00820878 , version 1 (06-05-2013)

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  • HAL Id : hal-00820878 , version 1

Citer

M. Kaspar, M.W. Roth, C Wexler, Lucyna Firlej, B Kuchta. All-atom Molecualr Dynamics simulations of partial pentane and hexane films on grahite",. APS March Meeting 2009, Mar 2009, Pittsburgh, United States. ⟨hal-00820878⟩
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