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Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
Transitions between ``glassy'' local minima of a model free-energy functional for a dense hard-sphere system are studied numerically using a ``microcanonical'' Monte Carlo method that enables us to obtain the transition probability as a…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
We investigate the behavior of the moments of the partially transposed reduced density matrix \rho^{T_2}_A in critical quantum spin chains. Given subsystem A as union of two blocks, this is the (matrix) transposed of \rho_A with respect to…
We present here a detailed numerical study of the dynamical behaviour of `soft' uncompressed grains in a granular chain where the grains interact via the intrinsically nonlinear Hertz force. It is well known that such a chain supports the…
The flow of frictionless granular particles is studied with stress-controlled discrete element modeling simulations for systems varying in size from 300 to 100,000 particles. The volume fraction and shear stress ratio $\mu$ are relatively…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…
We investigate in this work the effects of interaction on the fluctuation of empirical measures. The systems with positive definite interaction potentials tend to exhibit smaller fluctuation compared to the fluctuation in standard Monte…
We study the changes in the conformations of brushes upon the addition of crosslinks between the chains using the bond fluctuation model. The Flory-Rehner model applied to uni-axially swollen networks predicts a collapse for large degrees…
In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
Both the weakly coupled and strong coupling Anderson impurity problems are characterized by a Fermi-liquid theory with weakly interacting quasiparticles. In an Anderson box, mesoscopic fluctuations of the effective single particle…
We simulate dense assemblies of frictional spherical grains in steady shear flow under controlled normal stress $P$ in the presence of a small amount of an interstitial liquid, which gives rise to capillary menisci, assumed isolated…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for…
We use kinetic Monte Carlo simulations to investigate current fluctuations in boundary driven generalized exclusion processes, in different dimensions. Simulation results are in full agreement with predictions based on the additivity…
The results of Monte Carlo simulation of adsorption and wetting behaviour of a highly non-additive symmetric mixture at selective walls is discussed. We have concentrated on the interplay between the surface induced demixing in the adsorbed…
We consider a three-dimensional weakly interacting Bose gas in the fluctuation region (and its vicinity) of the normal-superfluid phase transition point. We establish relations between basic thermodynamic functions: density, $n(T,\mu)$,…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…