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Calculations of helical twisting powers from intermolecular torques

Earl, D.J.; Wilson, M.R.

Authors

D.J. Earl



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. (C) 2004 American Institute of Physics.

Journal Article Type Article
Publication Date 2004-05
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 120
Issue 20
Pages 9679-9683
Public URL https://durham-repository.worktribe.com/output/1602754