Journal of Chemical Physics, Vol.120, No.20, 9679-9683, 2004
Calculations of helical twisting powers from intermolecular torques
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. (C) 2004 American Institute of Physics.