Related papers: Dynamic Arrest in Polymer Melts: Competition betwe…
Many systems, including polymers and molecular liquids, when adequately cooled and/or compressed, solidify into a disordered solid, i.e., a glass. The~transition is not abrupt, featuring progressive decrease of the microscopic mobility and…
I review recent progress in understanding the arrest and flow behaviour of colloidal glasses, based on mode coupling theory (MCT) and related approaches. MCT has had notable recent successes in predicting the re-entrant arrest behaviour of…
The free surface of glassy polymers exhibits enhanced segmental dynamics compared to the bulk, forming a liquid-like layer that lowers the glass transition temperature (Tg) in nanometersized polymer samples. Recent studies have shown that…
The predictions of the mode-coupling theory of the glass transition (MCT) for the tagged-particle density-correlation functions and the mean-squared displacement curves are compared quantitatively and in detail to results from Newtonian-…
Using extensive molecular dynamics simulations, we investigate the slowing down of dynamics in a 3D system of ring polymers by varying the ambient pressure and the stiffness of the rings. Our study demonstrates that the stiffness of the…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
The time-dependent response of polystyrene and poly(methyl methacrylate) is studied in isothermal long-term shear creep tests at small strains and various temperatures in the vicinity of the glass transition point. A micromechanical model…
The glass transition in binary mixtures of star polymers is studied by mode coupling theory and extensive molecular dynamics computer simulations. In particular, we have explored vitrification in the parameter space of size asymmetry…
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…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
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…
This study deals with polymer looping, an important process in many chemical and biological systems. We investigate basic questions on the looping dynamics of a polymer under tension using the freely-jointed chain (FJC) model. Previous…
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…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
Collective motion over increasing length scales is a signature of the vitrification process of liquids. We demonstrate the emergence of distinct static and dynamic length scales probed near the free surface in fully equilibrated…
Surface tension-driven flow techniques have recently emerged as an efficient means of shedding light into the rheology of thin polymer films. Motivated by experimental and theoretical approaches in films bearing a varying surface…
Understanding the role that structure plays in the dynamical arrest observed in glassy systems remains an open challenge. Over the last decade, machine learning (ML) strategies have emerged as an important tool for probing this…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Microgel suspensions of Interpenetrated Polymer Network (IPN) of PNIPAM and PAAc in D$_2$O, have been investigated through dynamic light scattering as a function of temperature, pH and concentration across the Volume Phase Transition (VPT).…