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Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We numerically investigate two-dimensional systems of hard rectangles at constant pressure through extensive hard-particle Monte Carlo simulations. We determine the complete phase diagram as a function of packing fraction and aspect ratio,…
The physics of active systems of self-propelled particles, in the regime of a dense liquid state, is an open puzzle of great current interest, both for statistical physics and because such systems appear in many biological contexts. We…
Nucleation in the two-dimensional q-state Potts model has been studied by means of Monte-Carlo simulations using the heat-bath dynamics. The initial metastable state has been prepared by magnetic quench of the ordered low-temperature phase.…
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…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
Within the macroscopic Landau-de Gennes approach, we examine the Gaussian normal mode fluctuations of semi-infinite nematic liquid crystals in a regime of critical wetting. It is argued that surface free-energy potentials that strongly…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
A theoretical analysis is presented of a nematic liquid crystal confined between substrates pat- terned with squares that promote vertical and planar alignment. Two approaches are used to eluci- date the behavior across a wide range of…
We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…
Modeling blocking temperature in molecular magnets has been a long standing problem in the field of molecular magnetism. We investigate this problem using a kinetic Monte Carlo (kMC) approach on an assembly of 100,000 short molecular…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
We report a dynamic light scattering study of the fluctuation modes in a thermotropic liquid crystalline mixture of monomer and dimer compounds that exhibits the twist-bend nematic ($\mathrm{N_{TB}}$) phase. The results reveal a spectrum of…
We study the dynamical behavior of disordered many-particle systems with long-range Coulomb interactions by means of damage-spreading simulations. In this type of Monte-Carlo simulations one investigates the time evolution of the damage,…
One of the most active areas of physics in the last decades has been that of critical phenomena, and Monte Carlo simulations have played an important role as a guide for the validation and prediction of system properties close to the…
Spin and charge fluctuations at vicinity of metal-to-Mott insulator transitions are studied in an organic solid with molecular dimers. The extended Hubbard model taking account of the internal electronic degree of freedom in a molecular…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
Metropolis Monte Carlo simulations of the eutectic NaK alloy are performed using the Second Moment Approximation (SMA) model potential across a wide range of temperatures at constant pressure. The alloy structure and thermodynamics are…