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 …
molecular level. It covers the use of simple rigid-body models of the constituent molecules …
Phase Behavior and Liquid Crystalline Ordering of [2] Catenated Molecular Systems
Catenated molecule as one type of mechanically interlocked molecule (MIM) is formed by
not only conventional covalent bonds but also mechanical bonds between molecular rings …
not only conventional covalent bonds but also mechanical bonds between molecular rings …
Topological fine structure of smectic grain boundaries and tetratic disclination lines within three-dimensional smectic liquid crystals
Observing and characterizing the complex ordering phenomena of liquid crystals subjected
to external constraints constitutes an ongoing challenge for chemists and physicists alike. To …
to external constraints constitutes an ongoing challenge for chemists and physicists alike. To …
Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory
R Wittmann, CE Sitta, F Smallenburg… - The Journal of chemical …, 2017 - pubs.aip.org
A density functional theory for the bulk phase diagram of two-dimensional orientable hard
rods is proposed and tested against Monte Carlo computer simulation data. In detail, an …
rods is proposed and tested against Monte Carlo computer simulation data. In detail, an …
Phase behavior of hard cylinders
Using isobaric Monte Carlo simulations, we map out the entire phase diagram of a system of
hard cylindrical particles of length (L) and diameter (D) using an improved algorithm to …
hard cylindrical particles of length (L) and diameter (D) using an improved algorithm to …
Hard competition: Stabilizing the elusive biaxial nematic phase in suspensions of colloidal particles with extreme lengths
We use computer simulations to study the existence and stability of a biaxial nematic N b
phase in systems of hard polyhedral cuboids, triangular prisms, and rhombic platelets …
phase in systems of hard polyhedral cuboids, triangular prisms, and rhombic platelets …
New patchy particle model with anisotropic patches for molecular dynamics simulations: Application to a coarse-grained model of cellulose Nanocrystal
Self-assembly is ubiquitous in nature and underlies the formation of many complex systems
from the molecular to the macroscopic scale. Kern–Frenkel-like patchy particles are powerful …
from the molecular to the macroscopic scale. Kern–Frenkel-like patchy particles are powerful …
Liquid crystals of hard rectangles on flat and cylindrical manifolds
CE Sitta, F Smallenburg, R Wittkowski… - Physical Chemistry …, 2018 - pubs.rsc.org
Using the classical density functional theory of freezing and Monte Carlo computer
simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and …
simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and …
Biaxial nematic order in fundamental measure theory
Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than
their uniaxial counterparts. Usually, one has to rely on simulation results to understand the …
their uniaxial counterparts. Usually, one has to rely on simulation results to understand the …
The Effect of Particle Geometry and Initial Configuration on the Phase Behavior of Twisted Convex n-prisms
P Gandhi, A Kuhnhold - Soft Matter, 2024 - pubs.rsc.org
We study the phase behavior of twisted convex n-prisms with n= 3 and 4, via Monte Carlo
simulations. Biaxial phases, in untwisted prisms, can be induced by choosing specific …
simulations. Biaxial phases, in untwisted prisms, can be induced by choosing specific …