Molecular simulation of liquid crystals

MP Allen - Molecular Physics, 2019 - Taylor & Francis
This article reviews recent progress in the computer simulation of liquid crystals at the
molecular level. It covers the use of simple rigid-body models of the constituent molecules …

Chiral structures and defects of lyotropic chromonic liquid crystals induced by saddle-splay elasticity

ZS Davidson, L Kang, J Jeong, T Still, PJ Collings… - Physical Review E, 2015 - APS
An experimental and theoretical study of lyotropic chromonic liquid crystals (LCLCs)
confined in cylinders with degenerate planar boundary conditions elucidates LCLC director …

[HTML][HTML] Learning free energy landscapes using artificial neural networks

H Sidky, JK Whitmer - The Journal of chemical physics, 2018 - pubs.aip.org
Existing adaptive bias techniques, which seek to estimate free energies and physical
properties from molecular simulations, are limited by their reliance on fixed kernels or basis …

Elasticity of lyotropic nematic liquid crystals: a review of experiments, theory and simulation

S Varytimiadou, D Revignas, F Giesselmann… - Liquid Crystals …, 2024 - Taylor & Francis
The elastic response of liquid crystals (LCs) to external perturbations is of eminent
importance for both their theoretical understanding and practical application. While the …

Elastic constants of biological filamentous colloids: estimation and implications on nematic and cholesteric tactoid morphologies

M Bagnani, P Azzari, C De Michele, M Arcari… - Soft Matter, 2021 - pubs.rsc.org
Biological liquid crystals, originating from the self-assembly of biological filamentous
colloids, such as cellulose and amyloid fibrils, show a complex lyotropic behaviour that is …

The interplay between activity and filament flexibility determines the emergent properties of active nematics

A Joshi, E Putzig, A Baskaran, MF Hagan - Soft Matter, 2019 - pubs.rsc.org
Active nematics are microscopically driven liquid crystals that exhibit dynamical steady
states characterized by the creation and annihilation of topological defects. Motivated by …

Structures, thermodynamics and dynamics of topological defects in Gay–Berne nematic liquid crystals

Y Huang, W Wang, JK Whitmer, R Zhang - Soft Matter, 2023 - pubs.rsc.org
Topological defects are a ubiquitous phenomenon across different physical systems. A
better understanding of defects can be helpful in elucidating the physical behaviors of many …

On the elusive saddle–splay and splay–bend elastic constants of nematic liquid crystals

D Revignas, A Ferrarini - The Journal of Chemical Physics, 2023 - pubs.aip.org
The elastic behavior of nematics is commonly described in terms of the three so-called bulk
deformation modes, ie, splay, twist, and bend. However, the elastic free energy contains also …

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

JK Sheavly, JI Gold, M Mavrikakis… - … Systems Design & …, 2020 - pubs.rsc.org
Chemoresponsive liquid crystal (LC) sensors are promising platforms for the detection of
vapor-phase analytes. Understanding the transport of analyte molecules within LC films …

Reversible switching of liquid crystalline order permits synthesis of homogeneous populations of dipolar patchy microparticles

X Wang, DS Miller, JJ de Pablo… - Advanced functional …, 2014 - Wiley Online Library
The spontaneous positioning of colloids on the surfaces of micrometer‐sized liquid crystal
(LC) droplets and their subsequent polymerization offers the basis of a general and facile …