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Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques

By Guido Germano, M. P. Allen and Andrew J. Masters

Abstract

We present a molecular simulation method that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal by sampling the torque density. A simulation of an untwisted system in periodic boundary conditions gives the product K2q; a further simulation with a uniform twist applied provides enough information to separately determine the two factors. We test our new method for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis. We also present a thermodynamic perturbation theory analysis valid in the limit of weak chirality

Topics: QC
Publisher: American Institute of Physics
Year: 2002
OAI identifier: oai:wrap.warwick.ac.uk:354

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