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Physics, chemistry and biology of Soft Matter
Paper
J. Mater. Chem., 2001, 11, 2672 - 2677, DOI: 10.1039/b103520g
Calculating the helical twisting power of chiral dopants
Mark R. Wilson and David J. Earl
This paper describes a Monte Carlo simulation technique designed to predict the sign and magnitude of the helical twisting power,
M, of a chiral material. The method calculates the chemical potential difference, 
µ, between a chiral dopant and its enantiomer when they are placed in a twisted nematic solvent. In the low concentration limit, µ is directly proportional to 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 µ. Calculations are presented for five different dopant molecules with a wide range of helical twisting powers.
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