Molecular dynamics simulation of liquid–plastic phase transition of cyclohexane in porous silica. II

Abstract

The liquid–plastic phase transition of cyclohexane in small pores of sol‐gel glass is studied by computer simulation. A cavity model is obtained by placing silica clusters at the corners of a cubic box. Two cavities of diameter of about 30 and 50 Å are considered. Cyclohexane is approximated by an assembly of six Lennard‐Jones potentials. Translational and rotational motions of cyclohexane are studied in the temperature range from 190 to 333 K. Supercooling is observed and the freezing temperature is depressed in comparison to the bulk phase.