Related papers: Molecular dynamics simulation of aging in amorphou…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
The extreme slowing down associated with glass formation in experiments and in simulations results in serious difficulties to prepare deeply quenched, well annealed, glassy material. Recently, methods to achieve such deep quenching were…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
We show numerically that a three-dimensional model for structural glass displays aging, rejuvenation and memory effects when submitted to a temperature cycle. These effects indicate that the free energy landscape of structural glasses may…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
We analyze by means of extensive computer simulations the out of equilibrium dynamics of Edwards-Anderson spin glasses in d=4 and d=6 dimensions with +-J interactions. In particular, we focus our analysis on the scaling properties of the…
Molecular dynamics simulations are used to investigate the effects of deformation on the segmental dynamics in an aging polymer glass. Individual particle trajectories are decomposed into a series of discontinuous hops, from which we obtain…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
The dynamical behavior of a kind of models with hierarchically constrained dynamics is investigated. The models exhibit many properties resembling real structural glasses. In particular, we focus on the study of time-dependent temperature…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
We present a detailed analysis of the beta-relaxation dynamics of a simple glass former, a Lennard-Jones system with a stochastic dynamics. By testing the various predictions of mode-coupling theory, including the recently proposed…
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…
The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass…
Slow dynamics in an amorphous quasi-two-dimensional complex plasma, comprised of microparticles of two different sizes, was studied experimentally. The motion of individual particles was observed using video microscopy, and the self-part of…