Calculations of helical twisting powers from intermolecular torques

摘要

We present a Monte Carlo molecular simulation method that calculates the helical twisting power of a chiral molecule by sampling intermolecular torques.The approach is applied to an achiral nematic liquid crystalline system,composed of Gay-Berne particles,that is doped with chiral molecules.Calculations are presented for six chiral dopant molecules and the results show a good correlation with the sign and magnitude of experimentally determined helical twisting powers.