Molecular Dynamics Simulations of Chiral Nematic Liquid Crystals

Abstract

Preliminary results are presented on molecular dynamics simulations of the chiral nematic phase of (+)-4-(2''-metyl butyl)-4'-cyanobiphenyl. In this study, a molecular chirality is introduced by detailed atomic modeling. To treat helical structures of the chiral nematic phase, a new twisted simulation cell is introduced. The results show that the system with the twisted simulation cell gives a better fit and a lower potential energy than with an ordinary rectangular cell.