Calculating the helical twisting power of chiral dopants

Wilson, Mark R.; Earl, David J.

Abstract

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.

Citation

Wilson, M. R., & Earl, D. J. (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
• Electronic ISSN: 1364-5501
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 11
• Issue: 11
• Pages: 2672-2677
• Public URL: https://durham-repository.worktribe.com/output/1589216
• Publisher URL: <Go to ISI>://000171721100004