相关论文: Cooperative intramolecular dynamics control the ch…
An extended Molecular-Dynamics study of the short-time "glassy" elasticity exhibited by a polymer melt of linear fully-flexible chains above the glass transition is presented. The focus is on the infinite-frequency shear modulus $G_\infty$…
We performed parallel study of calorimetric and high-frequency shear modulus behavior of Zr-based metallic glasses after deep relaxation just below the glass transition. It is shown that deep relaxation results in the appearance of a strong…
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…
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…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
Whereas the first part of this paper dealt with the relaxation in the beta-regime, this part investigates the final (alpha) relaxation of a simulated polymer melt consisting of short non-entangled chains above the critical temperature Tc of…
Understanding the effect of glassy dynamics on the stability of bio-macromolecules and investigating the underlying relaxation processes governing degradation processes of these macromolecules are of immense importance in the context of…
Motivated by recent observations that non-concatenated ring polymers in their dense solution exhibit a glass-like dynamics, we propose a free volume description of the motion of such rings based on the notion of topological volume. We first…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
Using two extremely different models of glass formers in two and three dimensions we demonstrate how to encode the subtle changes in the geometric rearrangement of particles during the scenario of the glass transition. We construct a…
The generalized entropy theory is applied to assess the joint influence of the microscopic cohesive energy and chain stiffness on glass formation in polymer melts using a minimal model containing a single bending energy and a single…
We assess the relative importance of spatial congestion and lowered temperature in the slowing dynamics of supercooled glycerol near the glass transition. We independently vary both volume, V, and temperature, T, by applying high pressure…
An alternative scenario for the glass transition based on the cooperative nature of nucleation processes and the role of entropic effects is presented. The new ingredient is to relate the dissipation during the relaxation process to the…
Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…
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…
The Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis algorithm with help of the consideration of…
We utilize the generalized entropy theory (GET) of glass formation to address one of the most singular and least understood properties of polymer glass-forming liquids in comparison to atomic and small molecule liquids -- the often…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…
Published dielectric relaxation measurements on polypropylene glycol and 1,4-polyisoprene are analyzed to determine the relative effect that thermal energy and volume have on the temperature dependence of the normal mode relaxation times,…
Glass transition is a reversible transition that occurs in most amorphous materials. However, the nature of glass transition remains far from being clarified. A key to understand the glass transition is to clarify what determines the glass…