Related papers: Single-parameter aging in a binary Lennard-Jones s…
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
The phase diagram of the prototypical two-dimensional Lennard-Jones system, while extensively investigated, is still debated. In particular, there are controversial results in the literature as concern the existence of the hexatic phase and…
Low-dimensional, complex systems are often characterized by logarithmically slow dynamics. We study the generic motion of a labeled particle in an ensemble of identical diffusing particles with hardcore interactions in a strongly…
We have carried out molecular dynamics simulations to understand the dynamics of a tagged pair of atoms in a strongly non-ideal glass-forming binary Lennard-Jones mixture (commonly known as Kob-Andersen model). The generalized…
History-dependence and ageing are studied in the low-temperature glass phase of a long-range periodic Josephson array. This model is characterized by two parameters, the number of wires ($2N$) and the flux per unit strip ($\alpha$); in the…
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Using the activation-relaxation technique (ART), we study the nature of relaxation events in a binary Lennard-Jones system above and below the glass transition temperature (T_g). ART generates trajectories with almost identical efficiency…
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…
Thermal motions in the 2D Lennard-Jones liquid near solidification are studied at equilibrium and under shear flow conditions. At the temperatures of the study, the liquid is significantly aggregated. On times of few to few tens of…
Designing an effective move-generation function for Simulated Annealing (SA) in complex models remains a significant challenge. In this work, we present a combination of theoretical analysis and numerical experiments to examine the impact…
We study ageing during surface growth processes described by the one-dimensional Kardar-Parisi-Zhang equation. Starting from a flat initial state, the systems undergo simple ageing in both correlators and linear responses and its dynamical…
We analyse the aging dynamics of the one-dimensional Fredrickson-Andersen (FA) model in the nonequilibrium regime following a low temperature quench. Relaxation then effectively proceeds via diffusion limited pair coagulation (DLPC) of…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…
We study the liquid-glass transition of the Lennard-Jones binary mixture introduced by Kob and Andersen from a thermodynamic point of view. By means of the replica approach, translating the problem in the study of a molecular liquid, we…
We use the results derived in the framework of the replica approach to study the liquid-glass thermodynamic transition. The main results are rederived without using replicas and applied to the study of the Lennard-Jones binary mixture…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
We present the results of a Molecular Dynamics computer simulations of a two component isotope mixture of Lennard-Jones particles, monodisperse in size but different in masses, at a fixed average density and temperature. We study changes in…