We present the results of a detailed Monte Carlo study of the phase diagram of infinitely thin
hard platelets. A weak first order isotropicnematic transition is observed. The equation of …

A review is presented of molecular and mesoscopic computer simulations of liquid
crystalline systems. Molecular simulation approaches applied to such systems are …

We report extensive Monte Carlo simulations of two systems with 512 and 1000 particles
interacting with a Gay–Berne potential with strength parameters (µ= 1, ν= 3) that enhance …

The Lebwohl-Lasher model of nematogens consists of a system of particles placed at the
sites of a cubic lattice and interacting with a pair potential U i, j=-ϵ ij P 2 (cos β ij), where ϵ ij …

Molecular dynamics integrators are presented for translational and rotational motion of rigid
molecules in microcanonical, canonical, and isothermal-isobaric ensembles. The integrators …

We study the important n‐cyanobiphenyl (with n= 4–8) series of mesogens, using modelling
and molecular dynamics simulations. We are able to obtain spontaneously ordered …

The energetics of electron–hole separation at the prototypical donor–acceptor interface
P3HT/PCBM is investigated by means of a combination of molecular dynamics simulations …

The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric
peptide systems. At physiologically relevant temperature values REMD samples …

Preliminary results are presented on the orientational order in the lyotropic nematic phase of
poly (4, 4'-benzanilidyleneterephthalamide) in concentrated H2SO4, usingsynchrotron X-ray …

Liquid crystals are usually not thought of as 'simple'liquids. Nevertheless, a surprising
number of features of liquid crystals can be reproduced in computer simulations of very …