%0 Conference Paper
%F Oral 
%T All-atom Molecular Dynamics simulations of partial pentane and hexane films on graphite
%+ Department of Physics [Cedar Falls]
%+ Department of Physics and Astronomy [Columbia] (Mizzou Physics)
%+ Laboratoire des colloïdes, verres et nanomatériaux (LCVN)
%+ Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL)
%A Kaspar, M.
%A Roth, M.W.
%A Wexler, C
%A Firlej, Lucyna
%A Kuchta, B
%< avec comité de lecture
%Z L2C:09-081
%B APS March Meeting 2009
%C Pittsburg, United States
%8 2009-03-16
%D 2009
%Z Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Conference papers
%X 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.
%G English
%L hal-00820305
%U https://hal.science/hal-00820305
%~ CNRS
%~ UNIV-AMU
%~ UNIV-MONTP2
%~ LCVN
%~ MADIREL
%~ UNIV-MONTPELLIER
%~ UM1-UM2
%~ TEST2-HALCNRS