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Calculating the helical twisting power of chiral dopants

WilsonD.J. Earl, M.R.


M.R. WilsonD.J. Earl



This paper describes a Monte Carlo simulation technique designed to predict the sign and magnitude of the helical twisting power, beta (M), of a chiral material. The method calculates the chemical potential difference, Delta mu, between a chiral dopant and its enantiomer when they are placed in a twisted nematic solvent. In the low concentration limit, Delta mu is directly proportional to beta (M). In the simulations presented, the chiral dopants are represented by atomistic models and a generic twisted nematic solvent composed of soft repulsive spherocylinders is employed. A free energy perturbation method is used to calculate Delta mu. Calculations are presented for five different dopant molecules with a wide range of helical twisting powers.


WilsonD.J. Earl, M. (2001). Calculating the helical twisting power of chiral dopants. Journal of materials chemistry, 11(11), 2672-2677

Journal Article Type Article
Publication Date 2001
Journal Journal of Materials Chemistry
Print ISSN 0959-9428
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 11
Issue 11
Pages 2672-2677
Publisher URL <Go to ISI>://000171721100004