期刊
JOURNAL OF MATERIALS CHEMISTRY
卷 11, 期 11, 页码 2672-2677出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b103520g
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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.
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