Monte Carlo simulation of smectic liquid crystals and the electroclinic effect: The role of molecular shape

Xu, Jianling; Selinger, Robin L. B.; Selinger, Jonathan V.; Ratna, Banahalli R.; Shashidhar, R.

doi:10.1103/physreve.60.5584

Cited by 32 publications

(26 citation statements)

References 25 publications

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“…In a recent paper, 14 we used this approach to simulate smectic liquid crystals. Our goal was to model the electroclinic effect, in which an applied electric field induces molecular tilt in the smectic-A phase.…”

Section: 13mentioning

confidence: 99%

Monte Carlo simulation of liquid-crystal alignment and chiral symmetry-breaking

Selinger

et al. 2001

The Journal of Chemical Physics

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We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be straight (to represent uniaxial molecules), Z-shaped (for biaxial molecules), or banana-shaped (for bent-core molecules). Using this approach, we investigate the alignment of the nematic phase by substrates decorated with parallel ridges. We compare results for wide and narrow ridge spacing and examine local order near the substrates, and show that our results are consistent with the predictions of Landau theory. We also investigate chiral symmetrybreaking in systems of bent-core molecules. We find a chiral crystalline phase as well as a nonchiral smectic-A phase, but not a chiral smectic-C phase.

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Section: 13mentioning

confidence: 99%

Monte Carlo simulation of liquid-crystal alignment and chiral symmetry-breaking

Selinger

et al. 2001

The Journal of Chemical Physics

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“…In the laboratory, the imposition of an electric field is a standard method for manipulating molecular orientations, and fields have been used in liquid crystal simulations to control molecular orientations as well [13]. Two disadvantages of using an electric field to align molecules are that it can only be used on polar molecules, and that it enforces a particular direction for a dipolar molecule such as a phenyl-pyrimidine.…”

Section: Theoretical and Simulation Methodsmentioning

confidence: 99%

Manipulation of Liquid Crystals by an Orienting Force in MD Simulations

Daub

Cann

2012

Ferroelectrics

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We have developed a simple yet powerful method to allow the manipulation of liquid crystal molecules in molecular dynamics simulations with an orienting force. We describe this method and demonstrate its use with simulations of 2-(4-octyloxyphenyl)-5-octyloxypyrimidine to transform an isotropic initial configuration into either nematic or smectic configurations. We also extend the method by limiting the orienting force to a small volume of the system in order to mimic the presence of a pinning surface in a real device. The method we describe could easily be extended to any similar mesogen.

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“…One of these questions refers to the influence of molecular shape on the origin, structure and macroscopic properties of the de Vries phases. Recent studies of the role of the molecular shape in the electroclinic effect performed by using Monte Carlo simulation of smectic liquid crystals [8] show that the molecular shape is very important for the phase behavior of liquid crystals. It was shown [7], that nematic order parameter in de Vries materials is considerably lower, than in orthogonal SmA phase.…”

Section: Introductionmentioning

confidence: 99%