Related papers: MD Simulations of Charged Binary Mixtures Reveal a…
The interplay of slow dynamics and thermodynamic features of dense liquids is studied by examinining how the glass transition changes depending on the presence or absence of Lennard-Jones-like attractions. Quite different thermodynamic…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
We study heterogeneities in a binary Lennard-Jones system below the glass transition using molecular dynamics simulations. We identify mobile and immobile particles and measure their distribution of vibrational amplitudes. For temperatures…
We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by…
The glass transition is a long-standing unsolved problem in materials science. For polymers, our understanding of glass-formation is particularly poor due to the added complexity of chain connectivity and flexibility; structural relaxation…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
In the present work, a detailed analysis of the glassy behavior and the relaxation dynamics of the liquid crystal dimer {\alpha}-(4-cyanobiphenyl-4'-yloxy)-{\omega}-(1-pyrenimine-benzylidene-4'-oxy) heptane (CBO7O.Py) throughout both…
Thermodynamics and kinetics are thought to be linked in glass transitions. The quantitative predictions of -relaxation activation barriers provided by the theory of glasses based on random first order transitions are compared with…
We clarify the relationship between freezing, melting, and the onset of glassy dynamics in a prototypical glass-forming mixture model. Our starting point is a precise operational definition of the onset of glassiness, as expressed by the…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
We present a theory for the dynamics of a binary mixture with particle size swaps. The theory is based on a factorization approximation similar to that employed in the mode-coupling theory of glassy dynamics. The theory shows that, in…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
Structural relaxation in binary hard spherical particles has been shown recently to exhibit a wealth of remarkable features when size disparity or mixture's composition is varied. In this paper, we test whether or not similar dynamical…
Broadband dielectric spectroscopy was used to study the molecular orientational dynamics of the glass-forming, thioether-linked cyanobiphenyl liquid crystal dimers. As was expected theoretically, two different relaxation processes that…
We have investigated the glassy behavior of a molecular crystal built up with chloroadamantane molecules. For a simple model of this molecule and a rigid fcc lattice a MD simulation was performed from which we obtained the dynamical…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position.…
Using molecular dynamics simulations we study the out of equilibrium dynamic correlations in a model glass-forming liquid. The system is quenched from a high temperature to a temperature below its glass transition temperature and the decay…