Related papers: Molecular dynamics simulations of glassy polymers
We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the…
In this study, the effect of alumina and modified alumina nanoparticles in a PMMA/alumina nanocomposite was investigated. To attain this goal, the glass transition behavior of poly methyl methacrylate (PMMA), PMMA/alumina and…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Over the last decade computer simulations have had an increasing role in shedding light on difficult statistical physical phenomena and in particular on the ubiquitous problem of the glass transition. Here in a wide variety of materials the…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
We provide an overview of the different types of computational techniques developed over the years to study supercooled liquids, glassy materials and the physics of the glass transition. We organise these numerical strategies into four…
We show that the slowing of the dynamics in simulations of several model glass-forming liquids is equivalent to the hard-sphere glass transition in the low-pressure limit. In this limit, we find universal behavior of the relaxation time by…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
Glass-forming liquids have only a modest tendency to crystallize and hence their dynamics can be studied even below the melting temperature. The relaxation dynamics of most of these liquids shows at a temperature $T_c$, somewhat above the…
Dielectric relaxation spectroscopy 10^-1 Hz to 10^6 Hz) is employed to study the molecular dynamics of poly(dimethylsiloxane) (PDMS, Mw=1.7 10^5 g/mol and Mw=9.6 10^4 g/mol as grafted films with thicknesses d below and above the radius of…
The immense dependence of the glass transition temperature $T_g$ on molecular weight $M$ is one of the most fundamentally and practically important features of polymer glass formation. Here, we report on molecular dynamics simulation of…
In an earlier preprint (V. V. Ginzburg, O. V. Gendelman, R. Casalini, and A. Zaccone, arxiv:2409.17291), we demonstrated that the dynamic (relaxation time) and volume equations of state for many amorphous polymers are near-universal -- each…
A molecular level analysis of segmental trajectories obtained from molecular dynamics simulations is used to obtain the full relaxation time spectrum in aging polymer glasses subject to three different deformation protocols. As in…
Driven granular systems readily form glassy phases at high particle volume fractions and low driving amplitudes. We use computer simulations of a driven granular glass to evidence a re-entrance melting transition into a fluid state, which,…
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…
Recent advances in computational glass physics enable the study of computer glasses featuring a very wide range of mechanical and kinetic stabilities. The current literature, however, lacks a comprehensive data set against which different…
Glass transition process gets affected in ultrathin films having thickness comparable to the size of the molecules. We observe systematic broadening of glass transition temperature (Tg) as the thickness of the polymer film reduces below the…