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Calculations of helical twisting powers from intermolecular torques
1Department of Bioengineering MS142, Rice University, Houston, Texas 77005-1892, USA. djearl@rice.edu
The Journal of Chemical Physics
|July 23, 2004
Abstract:
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.