Computer simulation of chiral liquid crystal phases VIII. Blue phases of the chiral Gay-Berne fluid

The phase diagram of chiral calamitic liquid crystals was studied in the te mperature-chirality parameter plane by means of computer simulation. Bulk s ystems composed of N = 2048 uniaxial chiral calamitic Gay-Berne molecules, i.e. with interactions described by the Gay-Berne potential and an additive term for the energy of the chiral interaction, were investigated using Mon te Carlo (MC) simulations in the canonical ensemble (NVT). A rich polymorph ism of chiral liquid crystal phases was observed along an isotherm with inc reasing chirality parameter describing the strength of the chiral interacti on. In addition to the cholesteric phase (N*), for the first time a blue ph ase I(BP I) could be proven by computer simulation of a many-particle syste m based on model intermolecular interactions. Additionally, at high values of the chirality parameter, a phase with randomly oriented squirming double twist tubes was found as characteristic for the so-called spaghetti model for blue phase III(BP III). The structures of all phases were characterized by order parameters, a set of scalar and pseudoscalar orientational correl ation functions, and especially by visual representations of selected confi gurations.