2A08 A Lennard-Jones 5-site mesogen that exhibits a nematic phase at ambient pressure

Abstract

A new model mesogen suitable for large-scale computer simulation studies of nematic materials is presented. The mesogen is a rigid array of 5 Lennard-Jones interaction centers whose σ parameters are 3, 4, 5, 4, and 3 in Å successively, with a common ε parameter of 2 kJ/mol. The model has a nematic-isotropic transition temperature of 380 ±5 K at 0.1 MPa, while the lower limit of the nematic phase, including metastable states, is about 320 K.