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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


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
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