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

This paper is made available online in accordance with publisher policies. Please scroll down to view the document itself. Please refer to the repository record for this item and our policy information available from the repository home page for further information. To see the final version of this paper please visit the publisher's website. Access to the published version may require a subscription. Article Title: Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques We present a molecular simulation method that yields simultaneously the equilibrium pitch wavenumber 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.