A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores

A combination of grand canonical Monte Carlo and molecular dynamics simulation techniques are used to study the freezing and melting of Lennard-Jones methane in several different cylindrical pores. Two different types of pore wall are considered; a strongly attractive wall, and a weakly attractive wall, each with pore diameters in the range 1.5-3.5 nm. Freezing point depression is observed in the case of the weakly attractive pores, in agreement with several experimental studies. Freezing point elevation is observed at the walls of the strongly attractive pore, but freezing point depression occurs at the center of such pores, due to geometrical constraints. (C) 1997 American Institute of Physics.