Related papers: Density effects in a bulk binary Lennard-Jones sys…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
Numerical simulation is employed to study dynamical heterogeneities in model harmonic glasses whose atoms interact via three variants of the Lennard-Jones potential (monoatomic full Lennard-Jones, soft spheres, binary mixture).…
Galaxy counts and recent measurements of the luminosity density in the near-infrared (NIR) have indicated the possibility that the local universe may be under-dense on scales of several hundred megaparsecs. The presence of a large-scale…
Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and…
Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…
We numerically study the evolution of the vibrational density of states $D(\omega)$ of zero-temperature glasses when their kinetic stability is varied over an extremely broad range, ranging from poorly annealed glasses obtained by…
Notwithstanding decades of work, we still lack a satisfactory understanding of the structural relaxation that takes place as a liquid is rapidly cooled to form a glass. The present paper discusses a novel statistical characterization of…
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…
The emergence of nanoscience has increased the importance of experiments able to probe the very local structure of materials, especially for disordered and heterogeneous systems. This is technologically important; for example, the nanoscale…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
Molecular dynamics simulations are carried out to investigate mechanical properties and porous structure of binary glasses subjected to steady shear. The model vitreous systems were prepared via thermal quench at constant volume to a…
We report comprehensive simulations of the critical dynamics of a symmetric binary Lennard-Jones mixture near its consolute point. The self-diffusion coefficient exhibits no detectable anomaly. The data for the shear viscosity and the…
Glasses possess more low-frequency vibrational modes than predicted by Debye theory. These excess modes are crucial for the understanding the low temperature thermal and mechanical properties of glasses, which differ from those of…
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,…
By using extensive Molecular Dynamics simulations, we have determined the violation of the fluctuation-dissipation theorem in a Lennard-Jones liquid quenched to low temperatures. For this we have calculated $X(C)$, the ratio between a one…
Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
A relaxation process, with the associated phenomenology of sound attenuation and sound velocity dispersion, is found in a simulated harmonic Lennard-Jones glass. We propose to identify this process with the so called microscopic (or…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…