Related papers: Low-temperature crystal structures of the hard cor…
Monte Carlo simulation, experiment and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
The zero temperature properties of interacting 2 dimensional lattice bosons are investigated. We present Monte Carlo data for soft-core bosons that demonstrate the existence of a phase in which crystalline long-range order and off-diagonal…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
We consider a simple model of maghemite nanoparticles and study their magnetic properties using Monte Carlo methods. The particles have a spherical geometry with diameters ranging from 3 nm to 8 nm. The interior of the particles consists of…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
A system of optimal biaxial molecules placed at the sites of a cubic lattice is studied in an extended Lebwohl-Lasher model. Molecules interact only with their nearest neighbors through the pair potential that depends on the molecule…
We use both mean-field methods and numerical simulation to study the phase diagram of classical particles interacting with a hard-core and repulsive, soft shoulder. Despite the purely repulsive interaction, this system displays a remarkable…
We perform simulations for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to $10^7$ repeat units are…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
Monte Carlo simulations are performed for the S = 1/2 XY and ferro- and antiferromagnetic Heisenberg model in two dimensions using the loop algorithm. Thermodynamic properties of all these models are investigated in wide temperature range.…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
The behavior of nuclear matter is studied at low densities and temperatures using classical molecular dynamics with three different sets of potentials with different compressibility. Nuclear matter is found to arrange in crystalline…
In order to understand properties of ultrathin copper nanowires, we have simulated several copper nanowires using classical molecular dynamic simulations. As the temperature increases, copper nanowires were transformed into structures of…
Single-chain Monte Carlo simulations of amphiphilic diblock star copolymers were carried out in continuous space using implicit solvents. Two distinct architectures were studied: stars with the hydrophobic blocks attached to the core, and…
Specialized Monte Carlo simulation techniques and moment free energy method calculations, capable of treating fractionation exactly, are deployed to study the crystalline phase behaviour of an assembly of spherical particles described by a…
Monte Carlo simulation code has been developed and tested for studying the passage of charged particle beams and radiation through the crystalline matter at energies from tens of MeV up to hundreds of GeV. The developed Monte Carlo code…
Spherical particles confined to a sphere surface cannot pack densely into a hexagonal lattice without defects. In this study, we use hard particle Monte Carlo simulations to determine the effects of continuously deformable shape anisotropy…