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

Guido Germano; Michael P. Allen; Andrew J. Masters

doi:10.1063/1.1475747

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

Guido Germano, Michael P. Allen, Andrew J. Masters

Research output: Contribution to journal › Article › peer-review

Abstract

A molecular simulation model that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal was presented. The simulation of an untwisted system in periodic boundary conditions resulted in the product K2q. The method was tested for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis.

Original language	English
Pages (from-to)	9422-9430
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	21
DOIs	https://doi.org/10.1063/1.1475747
Publication status	Published - 1 Jun 2002

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

abstract = "A molecular simulation model that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal was presented. The simulation of an untwisted system in periodic boundary conditions resulted in the product K2q. The method was tested for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis.",

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AU - Germano, Guido

AU - Allen, Michael P.

AU - Masters, Andrew J.

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N2 - A molecular simulation model that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal was presented. The simulation of an untwisted system in periodic boundary conditions resulted in the product K2q. The method was tested for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis.

AB - A molecular simulation model that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal was presented. The simulation of an untwisted system in periodic boundary conditions resulted in the product K2q. The method was tested for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis.

U2 - 10.1063/1.1475747

DO - 10.1063/1.1475747

M3 - Article

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VL - 116

SP - 9422

EP - 9430

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

ER -

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

Abstract

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