Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach

Armas-Pérez, Julio C.; Hernández-Ortiz, Juan P.; de Pablo, Juan J.

doi:10.1063/1.4937628

Title: Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach

Journal Article · Tue Dec 29 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4937628· OSTI ID:1603430

Armas-Pérez, Julio C. ^[1];

^[2]; de Pablo, Juan J. ^[3]

Univ. of Chicago, IL (United States)
Univ. of Chicago, IL (United States); Univ. Nacional de Columbia, Medellin (Columbia)
Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. Finally, the validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States); Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Consejo Nacional de Ciencia y Tecnología in Mexico (CONACyT); Universidad Nacional de Columbia

Grant/Contract Number:: SC0004025; DMR-1410674; 110-165-843-748; 186166; 203840

OSTI ID:: 1603430

Alternate ID(s):: OSTI ID: 1234048

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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