Related papers: Multiscale Prediction of Polymer Relaxation Dynami…
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…
The $\alpha$-process (segmental motion) of thin polystyrene films supported on glass substrate has been investigated in a wider frequency range from 10$^{-3}$ Hz to 10$^4$ Hz using dielectric relaxation spectroscopy and thermal expansion…
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 propose a computational strategy to quantify the temperature evolution of the timescales and lengthscales over which dynamic facilitation affects the relaxation dynamics of glass-forming liquids at low temperatures, that requires no…
We study thermally activated, low temperature equilibrium dynamics of elastic systems pinned by disorder using one loop functional renormalization group (FRG). Through a series of increasingly complete approximations, we investigate how the…
We study a random heteropolymer model with Langevin dynamics, in the supersymmetric formulation. Employing a procedure similar to one that has been used in static calculations, we construct an ensemble in which the affinity of the system…
We present a model for glassy dynamics in supercooled liquid mixtures. Given the relaxation behavior of individual supercooled liquids, the model predicts the relaxation times of their mixtures as temperature is decreased. The model is…
The Langevin Equation for cooperative dynamics represents the dynamics of polymer melts with chains of increasing degree of polymerization, covering the full range of behavior from the unentangled to the entangled regime. This equation…
Strong changes in bulk properties, such as modulus and viscosity, are observed near the glass transition temperature, T_{g}, of amorphous materials. For more than a century, intense efforts have been made to define a microscopic origin for…
We have connected the dynamic fragility, namely the rapidity of the relaxation time increase upon temperature reduction, to the excess entropy and heat capacity of a large number of glass-forming polymers. The connection was obtained in a…
Elucidating the intricate relationship between the structure and dynamics in the context of the glass transition has been a persistent challenge. Machine learning (ML) has emerged as a pivotal tool, offering novel pathways to predict…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
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 $U_{\rm wall}\myeq (\sigma/z)^9$,…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
The glass transition temperature $T_{\rm g}$ and the temperature $T_{\alpha}$ corresponding to the peak in the dielectric loss due to the $\alpha$-process have been simultaneously determined as functions of film thickness d through…
Using positional data from video-microscopy of a two-dimensional colloidal system and from simulations of hard discs we determine the wave-vector-dependent normal mode spring constants in the supercooled fluid and glassy state,…
We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…
We develop the elastically collective nonlinear Langevin equation theory of bulk relaxation of glass-forming liquids to investigate molecular mobility under compression conditions. The applied pressure restricts more molecular motion and…
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…