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

Germano, G; Allen, MP; Masters, AJ; (2002) Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques. Journal of Chemical Physics , 116 (21) pp. 9422-9430. 10.1063/1.1475747. Green open access

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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.

Type: Article
Title: Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.1475747
Publisher version: http://dx.doi.org/10.1063/1.1475747
Language: English
Additional information: Reprinted with permission from Germano, G; Allen, MP; Masters, AJ; (2002) Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques. Journal of Chemical Physics, 116 (21) pp. 9422-9430. 10.1063/1.1475747. Copyright 2002, American Institute of Physics.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science
URI: https://discovery.ucl.ac.uk/id/eprint/1407465
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