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 …

SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid …

P Morgado, O Lobanova, EA Müller, G Jackson… - Molecular …, 2016‏ - Taylor & Francis
The air–liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported
through a combined experimental and computer simulation study. The surface tensions of …

[HTML][HTML] The effects of size and shape dispersity on the phase behavior of nanomesogen lyotropic liquid crystals

F Hamade, SK Amit, MB Woods, VA Davis - Crystals, 2020‏ - mdpi.com
Self-assembly of anisotropic nanomaterials into fluids is a key step in producing bulk, solid
materials with controlled architecture and properties. In particular, the ordering of anisotropic …

Structure and interfacial tension of a hard-rod fluid in planar confinement

PE Brumby, HH Wensink, AJ Haslam, G Jackson - Langmuir, 2017‏ - ACS Publications
The structural properties and interfacial tension of a fluid of rodlike hard-spherocylinder
particles in contact with hard structureless flat walls are studied by means of Monte Carlo …

Tracking three-phase coexistences in binary mixtures of hard plates and spheres

R Aliabadi, M Moradi, S Varga - The Journal of Chemical Physics, 2016‏ - pubs.aip.org
The stability of demixing phase transition in binary mixtures of hard plates (with thickness L
and diameter D) and hard spheres (with diameter σ) is studied by means of Parsons-Lee …

[HTML][HTML] Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement

L Wu, A Malijevský, C Avendaño, EA Müller… - The Journal of …, 2018‏ - pubs.aip.org
A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard
spheres (HSs) confined between two structureless hard walls is presented. The principal …

Density functional theory for dense nematic liquid crystals with steric interactions

ES Nascimento, P Palffy-Muhoray, JM Taylor, EG Virga… - Physical Review E, 2017‏ - APS
The celebrated work of Onsager on hard particle systems, based on the truncated second
order virial expansion, is valid at relatively low volume fractions for large aspect ratio …

Crowding effect on the alignment of rod molecules confined in a spherical cavity

CY Shew, K Yoshikawa - Chemical Physics Letters, 2023‏ - Elsevier
Abstract We conduct Monte Carlo simulation for a simple model to elucidate alignments of
multiple rigid rods confined within a rigid spherical cavity under crowding. For rods shorter …

Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics

C Avendaño, G Jackson, HH Wensink - Molecular Physics, 2018‏ - Taylor & Francis
We study the structure and liquid-crystalline phase behaviour of a model of confined non-
convex circular soft-repulsive nanorings in a planar slit geometry using molecular-dynamics …

Computer simulation study of confined oblate hard ellipsoid liquid crystals: Hard-disk–wall interaction

M Aghaei Semiromi, A Avazpour, Z Jaafari - Physical Review E, 2025‏ - APS
In this study, instead of an approximate hard Gaussian overlap model, the effects of
confinement on a system of oblate hard ellipsoid (OHE) particles interacting with planar …