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Communication Dans Un Congrès Année : 2009

All-atom Molecular Dynamics simulations of partial pentane and hexane films on graphite

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.
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Dates et versions

hal-00820305 , version 1 (03-05-2013)

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  • HAL Id : hal-00820305 , version 1

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M. Kaspar, M.W. Roth, C Wexler, Lucyna Firlej, B Kuchta. All-atom Molecular Dynamics simulations of partial pentane and hexane films on graphite. APS March Meeting 2009, Mar 2009, Pittsburg, United States. ⟨hal-00820305⟩
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