Related papers: Molecular dynamics simulations of glassy polymers
Theoretical challenges in understanding the nature of glass and the glass transition remain significant open questions in statistical and condensed matter physics. As a prototypical example of complex physical systems, glasses and the…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
When a liquid freezes, a change in the local atomic structure marks the transition to the crystal. When a liquid is cooled to form a glass, however, no noticeable structural change marks the glass transition. Indeed, characteristic features…
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…
Latest since the landmark studies of Kovacs and co-workers on the glass transition of polymers, it is clear that thermally induced volume changes are of central importance for the understanding of the nature of the glass transition. Due to…
Many molecular glass forming liquids show a shift of the glass transition Tg to lower temperatures when the liquid is confined into mesoporous host matrices. Two contrary explanations for this effect are given in literature: First,…
Direct atomically resolved observation of dynamics deep in the glassy regime has proved elusive for atomic and molecular glasses. Studies below the glass transition temperature Tg are especially rare due to long waiting times required to…
We use computer simulations to study the cooling rate dependence of the stability and energetics of model glasses created at constant pressure conditions and compare the results with glasses formed at constant volume conditions. To examine…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
Thin polymer films have striking dynamical properties that differ from their bulk counterparts. With the simple geometry of a stepped polymer film on a substrate, we probe mobility above and below the glass transition temperature…
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…
Recently, ultrastable glasses have been created through vapor deposition. Subsequently, computer simulation algorithms have been proposed that mimic the vapor deposition process and result in simulated glasses with increased stability. In…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
The static and dynamic properties of ring polymers in concentrated solutions remains one of the last deep unsolved questions in Polymer Physics. At the same time, the nature of the glass transition in polymeric systems is also not well…
We present a shear-transformation-zone (STZ) theoretical analysis of molecular-dynamics simulations of a rapidly sheared metallic glass. These simulations are especially revealing because, although they are limited to high strain rates,…
We study by Molecular Dynamics simulation a dense one-component system of particles confined on a spherical substrate. We more specifically investigate the evolution of the structural and dynamical properties of the system when changing the…
We perform molecular dynamics simulations under uniaxial tension to investigate the micromechanisms underlying strain hardening in glassy polymers. By decomposing the stress into virial components associated with pair, bond, and angle…
Review paper on computer simulations of the dynamics of supercooled silica.
Previously, we developed a minimal model based on random cooperative strings for the relaxation of supercooled liquids in the bulk and near free interfaces, and we recovered some key experimental observations. In this article, after…