Related papers: Dynamic Heterogeneity of Short Semi-crystalline Po…
The kinetics and microstructure of solid-phase crystallization under continuous heating conditions and random distribution of nuclei are analyzed. An Arrhenius temperature dependence is assumed for both nucleation and growth rates. Under…
We investigate a model system for the injection of fermionic particles from filled source sites into an empty chain. We study the ensuing dynamics for Hermitian as well as for non-Hermitian time evolution where the particles cannot return…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
We study an air-fluidized granular monolayer, composed of plastic spheres which roll on a metallic grid. The air current is adjusted so that the spheres never loose contact with the grid, so that the dynamics may be regarded as pseudo…
By molecular-dynamics simulations, we have studied the devitrification (or crystallization) of aged hard-sphere glasses. First, we find that the dynamics of the particles are intermittent: Quiescent periods, when the particles simply…
We present a modified version of our "sliding model", where chain arcs, between two contacts at the surface, may move if all the barriers along the arc are weaker than a certain threshold.An important advance of the revised model is that…
Magnetic reconnection in partially ionized plasmas plays a crucial role in a wide range of solar, astrophysical, and laboratory environments. While reconnection in such plasmas is commonly characterized by the ion-neutral coupling strength…
Using molecular dynamics simulations, we provide chain-level insights into the dissimilarities in rearrangements of polymers under uniaxial tensile and compressive deformation in glassy and semicrystalline samples of varying chain lengths.…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…
A simple and predictive model is put forward explaining the experimentally observed substantial shift of the glass transition temperature, Tg, of sufficiently thin polymer films. It focuses on the limit of small molecular weight, where…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
Charge-carrier transport in a paradigmatic semicrystalline polymer semiconductor (P3HT) is important for both fundamental understanding and applications. In samples with enhanced structural disorder due to ad-hoc point defects, the mobility…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
Primary crystallization in high Al-content metallic glasses is driven by nanometer-diameter regions with internal structure similar to fcc Al. Comparison of fluctuation electron microscopy (FEM) data to FEM simulations of fcc Al clusters…
We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The…
We study the statistical mechanics of double-stranded semi-flexible polymers using both analytical techniques and simulation. We find a transition at some finite temperature, from a type of short range order to a fundamentally different…
In the search for phase change materials (PCM) that may rival traditional random access memory, a complete understanding of the amorphous to crystalline phase transition is required. For the well-known Ge2Sb2Te5 (GST) and GeTe (GT)…
We use an off - lattice bead - spring model of a self - avoiding polymer chain immersed in a 3-dimensional quenched random medium to study chain dynamics by means of a Monte - Carlo (MC) simulation. The chain center of mass mean-squared…