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- W2058974549 abstract "In this note we present molecular dynamics (MD) simulation results of the melting transition of a hexane monolayer adsorbed on graphite. The present study was motivated by the recent simulation results of the same system by Hansen et al. [J. Chem. Phys. 98, 4128 (1993)]. Using a United Atom model for the representation of the inter- and intramolecular interactions, and the standard Steele expression for the monolayer-substrate potential, the latter authors obtained a melting temperature for the monolayer-substrate potential, the latter authors obtained a melting temperature for the monolayer which is at odds with experiment by 25%. In contrast, we show that when Steele’s method to model adsorbate–substrate interactions, based on Lorentz–Berthelot’s rule, is used, the transition temperature is in good agreement with experiment. The weaker surface potential also causes a slight increase in the width of the tilt distribution of the molecular axes and a decrease in the number of gauche defects." @default.
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- W2058974549 date "1995-01-08" @default.
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- W2058974549 title "Effect of substrate potential strength on the melting temperature of a hexane monolayer adsorbed on graphite" @default.
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- W2058974549 doi "https://doi.org/10.1063/1.469459" @default.
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