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

Abstract

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.

Authors:
 [1];  [1];  [2]; ORCiD logo [3];  [4]
  1. Univ. of Chicago, IL (United States)
  2. Univ. Autónoma Metropolitana, Iztapalapa (Mexico)
  3. Univ. Nacional de Colombia, Medellín (Colombia); Univ. of Chicago, IL (United States)
  4. Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Wisconsin, Madison, WI (United States); Univ. of Chicago, IL (United States)
Sponsoring Org.:
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)
OSTI Identifier:
1237493
Alternate Identifier(s):
OSTI ID: 1228705; OSTI ID: 1603429
Grant/Contract Number:  
AC02-06CH11357; SC0004025; 110-165-843-748
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Armas-Pérez, Julio C., Londono-Hurtado, Alejandro, Guzmán, Orlando, Hernández-Ortiz, Juan P., and de Pablo, Juan J. Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields. United States: N. p., 2015. Web. doi:10.1063/1.4926790.
Armas-Pérez, Julio C., Londono-Hurtado, Alejandro, Guzmán, Orlando, Hernández-Ortiz, Juan P., & de Pablo, Juan J. Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields. United States. https://doi.org/10.1063/1.4926790
Armas-Pérez, Julio C., Londono-Hurtado, Alejandro, Guzmán, Orlando, Hernández-Ortiz, Juan P., and de Pablo, Juan J. 2015. "Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields". United States. https://doi.org/10.1063/1.4926790. https://www.osti.gov/servlets/purl/1237493.
@article{osti_1237493,
title = {Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields},
author = {Armas-Pérez, Julio C. and Londono-Hurtado, Alejandro and Guzmán, Orlando and Hernández-Ortiz, Juan P. and de Pablo, Juan J.},
abstractNote = {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.},
doi = {10.1063/1.4926790},
url = {https://www.osti.gov/biblio/1237493}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 4,
volume = 143,
place = {United States},
year = {Mon Jul 27 00:00:00 EDT 2015},
month = {Mon Jul 27 00:00:00 EDT 2015}
}

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Cited by: 15 works
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Works referenced in this record:

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Works referencing / citing this record:

Fluctuations and phase transitions of uniaxial and biaxial liquid crystals using a theoretically informed Monte Carlo and a Landau free energy density
journal, March 2019


Topological defects in an unconfined nematic fluid induced by single and double spherical colloidal particles
journal, October 2017