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Issue 6, 2014
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Measuring liquid crystal elastic constants with free energy perturbations

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Abstract

A first principles method is proposed to calculate the Frank elastic constants of nematic liquid crystals. These include the constants corresponding to standard splay, twist and bend deformations, and an often-ignored surface-like contribution known as saddle-splay. The proposed approach is implemented on the widely studied Gay–Berne (3, 5, 2, 1) model [J. G. Gay and B. J. Berne, J. Chem. Phys., 1981, 74, 3316], and the effects of temperature and system size on the elastic constants are examined in the nematic phase. The results of simulations for splay, twist, and bend elastic constants are consistent with those from previous literature reports. The method is subsequently applied to the saddle-splay elastic constant k24 which is found to exist at the limits of the Ericksen inequalities governing positive definite free energy. Finally, extensions of the method are discussed that present a new paradigm for in silico measurements of elastic constants.

Graphical abstract: Measuring liquid crystal elastic constants with free energy perturbations

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Publication details

The article was received on 12 Jul 2013, accepted on 02 Dec 2013 and first published on 05 Dec 2013


Article type: Paper
DOI: 10.1039/C3SM51919H
Soft Matter, 2014,10, 882-893

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    Measuring liquid crystal elastic constants with free energy perturbations

    A. A. Joshi, J. K. Whitmer, O. Guzmán, N. L. Abbott and J. J. de Pablo, Soft Matter, 2014, 10, 882
    DOI: 10.1039/C3SM51919H

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