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.
Earl
David J
DJ
Department of Bioengineering MS142, Rice University, Houston, Texas 77005-1892, USA. djearl@rice.edu
Wilson
Mark R
MR
D003198:Computer Simulation; D050866:Liquid Crystals / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method