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Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study

Phuong, NH; Germano, G; Schmid, F; (2001) Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study. Journal of Chemical Physics , 115 (15) pp. 7227-7234. 10.1063/1.1404388. Green open access

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Abstract

Density functional theories such as the Poniewierski–Stecki theory relate the elastic properties of nematic liquid crystals with their local liquid structure, i.e., with the direct correlation function ~DCF! of the particles. We propose a way to determine the DCF in the nematic state from simulations without any approximations, taking into account the dependence of pair correlations on the orientation of the director explicitly. Using this scheme, we evaluate the Frank elastic constants K11 , K22 , and K33 in a system of soft ellipsoids. The values are in good agreement with those obtained directly from an analysis of order fluctuations. Our method thus establishes a reliable way to calculate elastic constants from pair distributions in computer simulations.

Type: Article
Title: Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.1404388
Publisher version: http://dx.doi.org/10.1063/1.1404388
Language: English
Additional information: Reprinted with permission from Phuong, NH; Germano, G; Schmid, F; (2001) Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study. Journal of Chemical Physics, 115 (15) pp. 7227-7234. 10.1063/1.1404388. Copyright 2001, American Institute of Physics.
UCL classification: UCL
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/1407464
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