Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2004-11-16
Phys. Rev. B 71, 155427 (2005)
Physics
Condensed Matter
Soft Condensed Matter
18 pages, eps figures embedded, submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.71.155427
We report the results of molecular dynamics (MD) simulations of a complete monolayer of hexane physisorbed onto the basal plane of graphite. At low temperatures the system forms a herringbone solid. With increasing temperature, a solid to nematic liquid crystal transition takes place at $T_1 = 138 \pm 2$K followed by another transition at $T_2 = 176 \pm 3$K into an isotropic fluid. We characterize the different phases by calculating various order parameters, coordinate distributions, energetics, spreading pressure and correlation functions, most of which are in reasonable agreement with available experimental evidence. In addition, we perform simulations where the Lennard-Jones interaction strength, corrugation potential strength and dihedral rigidity are varied in order to better characterize the nature of the two transitions through. We find that both phase transitions are facilitated by a ``footprint reduction'' of the molecules via tilting, and to a lesser degree via creation of gauche defects in the molecules.
Pint Cary L.
Roth Michael W.
Wexler Carlos
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