Computer simulation of chiral liquid crystal phases III. A cholesteric phase formed by chiral Gay-Berne atropisomers

Abstract

The relation between molecular helicity and the handedness of cholesteric phases was studied investigating a model system of chiral atropisomers using Monte Carlo simulations in the NVT ensemble. The system under investigation was given by N = 256 rigid, chiral Gay–Berne atropisomers of point symmetry group D2. The molecular chirality of the atropisomers was introduced by joining two Gay–Berne particles through a bond with a suitable fixed dihedral angle. Starting from an isotropic configuration, cholesteric phases were obtained on equilibrating the systems whereby left-handed cholesterics were formed by atropisomers with M helicity and right-handed cholesterics by atropisomers with P helicity. A11 phases have been characterized by visual representations of selected configurations, correlation functions, and sets of four local order parameters.