COMPUTER-SIMULATION OF CHIRAL LIQUID-CRYSTAL PHASES .3. A CHOLESTERICPHASE FORMED BY CHIRAL GAY-BERNE ATROPISOMERS

The relation between molecular helicity and the handedness of choleste ric phases was studied investigating a model system of chiral atropiso mers using Monte Carlo simulations in the NVT ensemble. The system und er investigation was given by N = 256 rigid, chiral Gay-Berne atropiso mers of point symmetry group D-2. The molecular chirality of the atrop isomers was introduced by joining two Gay-Berne particles through a bo nd with a suitable fixed dihedral angle. Starting from an isotropic co nfiguration, cholesteric phases were obtained on equilibrating the sys tems whereby left-handed cholesterics were formed by atropisomers with M helicity and right-handed cholesterics by atropisomers with P helic ity. All phases have been characterized by visual representations of s elected configurations, correlation functions, and sets of four local order parameters.