Related papers: Multiscale Prediction of Polymer Relaxation Dynami…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
Local segmental relaxation properties of poly(methylmethacrylate) (PMMA) of varying molecular weight are measured by dielectric spectroscopy, and analyzed in combination the equation of state obtained from PVT measurements. The usual…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
The systematic identification of temperature scales in supercooled liquids that are key to understanding those liquids' underlying glass properties, and the latter's formation-history dependence, is a challenging task. Here we study the…
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…
Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by…
We investigate a binary Lennard-Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate gamma. By varying gamma over almost four decades we study the influence of the…
We investigate the crossover of the entanglement entropy towards its thermal value in nearly integrable systems. We employ equation of motion techniques to study the entanglement dynamics in a lattice model of weakly interacting spinless…
Analytical relations for the glass transition temperature, $T_g$, and the crystal melting temperature, $T_m$, are developed on the basis of nonaffine lattice dynamics. The proposed relations explain: (i) the seemingly universal factor 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…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
We measure the isothermal rejuvenation of stable glass films of poly(styrene) and poly(methylmethacrylate). We demonstrate that the propagation of the front responsible for the transformation to a supercooled-liquid state can serve as a…
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…
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…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level…
Stress relaxation following deformation of an entangled polymeric liquid is thought to be affected by transient reforming of chain entanglements. In this work, we use single molecule techniques to study the relaxation of individual polymers…