Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

Armas-Pérez, Julio C.; Londono-Hurtado, Alejandro; Guzmán, Orlando; Hernández-Ortiz, Juan P.; de Pablo, Juan J.

doi:10.1063/1.4926790

Title: Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

Journal Article · Mon Jul 27 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4926790· OSTI ID:1237493

Armas-Pérez, Julio C. ^[1]; Londono-Hurtado, Alejandro ^[1]; Guzmán, Orlando ^[2];

^[3]; de Pablo, Juan J. ^[4]

Univ. of Chicago, IL (United States)
Univ. Autónoma Metropolitana, Iztapalapa (Mexico)
Univ. Nacional de Colombia, Medellín (Colombia); Univ. of Chicago, IL (United States)
Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystal droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Univ. Nacional de Colombia Ph.D. grant; COLCIENCIAS; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; SC0004025; 110-165-843-748

OSTI ID:: 1237493

Alternate ID(s):: OSTI ID: 1228705; OSTI ID: 1603429

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 4; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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