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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 use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et. al. Phys. Rev. Lett. 100,…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
Athermal plastic flows were simulated for the Kob-Andersen binary Lennard-Jones system and its repulsive version in which the sign of the attractive terms is changed to a plus. Properties evaluated from simulations at different densities…
The manner in which the intermolecular potential u(r) governs structural relaxation in liquids is a long standing problem in condensed matter physics. Herein we show that diffusion coefficients for simulated Lennard-Jones m-6 liquids…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
The relationship between excess entropy and diffusion is revisited by means of large-scale computer simulation combined to supervised learning approach to determine the excess entropy for the Lennard-Jones potential. Results reveal that it…
The isomorph theory provides an explanation for the so-called power law density scaling which has been observed in many molecular and polymeric glass formers, both experimentally and in simulations. Power law density scaling (relaxation…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
Time-dependent dynamical properties of a fluid can not be estimated from a single configuration without performing a simulation. Here we show, however, that the scaling properties of both structure and dynamics can be predicted from a…
We reaccess the droplet condensation-evaporation transition of a three-dimensional Lennard-Jones system upon a temperature change. With the help of parallel multicanonical simulations we obtain precise estimates of the transition…
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The potential models atomistic attraction and repulsion with century old prescribed…
Exact mechanisms of thermal conductivity in liquids are not well understood, despite rich research history. A vibrational model of energy transfer in dense simple liquids with soft pairwise interactions seems adequate to partially fill this…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
A central question concerning glass-formation has been what governs the kinetic arrest of the quenched liquid - cooling reduces the thermal energy which molecules need to surmount local potential barriers, while the accompanying volume…
This paper investigates the relation between the density-scaling exponent $\gamma$ and the virial potential-energy correlation coefficient $R$ at several thermodynamic state points in three dimensions for the generalized $(2n,n)$…
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…
We investigate by Molecular Dynamics simulation a system of $N$ particles moving on the surface of a two-dimensional sphere and interacting by a Lennard-Jones potential. We detail the way to account for the changes brought by a nonzero…
We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for…