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• W2044051024 abstract "Behavior of realistic n-nonadecane, C19H40, on the free surface of the melt is investigated by the molecular dynamics simulation. A crystalline thin film made of three layers of lamellas is constructed and used as an initial state of the heating simulation, where we devise a special heating scheme in order to accelerate the rate of convergence to the thermal equilibrium. By very slow heating we find a temperature range (385–410 K) where the middle layer prefers to be in the melt state with both surface layers remaining crystalline; this observation is considered to correspond to the surface freezing recently found in n-alkanes. It is found that the molecules in the surface monolayer align their axes nearly perpendicular to the surface and form well-defined hexagonal packing. It is also found that the molecules in the surface monolayer show large center-of-mass fluctuations, translational and transverse, along the surface normal and parallel to the surface, respectively." @default.
• W2044051024 created "2016-06-24" @default.
• W2044051024 creator A5050815155 @default.
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• W2044051024 date "2001-04-01" @default.
• W2044051024 modified "2023-10-16" @default.
• W2044051024 title "The surface-ordered phase of <i>n</i>-nonadecane: A molecular dynamics simulation" @default.
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• W2044051024 doi "https://doi.org/10.1063/1.1351162" @default.
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