Related papers: The rigidity transition in polymer melts with van …
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Non-equilibrium molecular dynamics simulations are performed to investigate the dynamic behavior of three-dimensional binary glasses prepared via an instantaneous quench across the glass transition. We found that with increasing strain…
Understanding the nature of glass transition, as well as precise estimation of the glass transition temperature for polymeric materials, remain open questions in both experimental and theoretical polymer sciences. We propose a data-driven…
Describing the dynamics and thermodynamics of amorphous materials near the glass transition is a major challenge in soft-matter physics and polymer engineering. Here, we show that the dependence of the dielectric alpha-relaxation time on…
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short…
Molecular dynamics simulations are performed for a polymer melt composed of short chains in quiescent and sheared conditions. The stress relaxation function $G(t)$ exhibits a stretched exponential form in a relatively early stage and…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
We theoretically investigate glass transition behaviors of the glassy graphene in a wide range of temperature, where this amorphous graphene is described as a hard-sphere fluid. The dynamic arrest of a particle is assumingly caused by…
The glass transition is a long-standing unsolved problem in materials science. For polymers, our understanding of glass-formation is particularly poor due to the added complexity of chain connectivity and flexibility; structural relaxation…
The shear modulus G of two glass-forming colloidal model systems in d=3 and d=2 dimensions is investigated by means of, respectively, molecular dynamics and Monte Carlo simulations. Comparing ensembles where either the shear strain gamma or…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
We study the effect of thermalization on the rigidity of a randomly packed soft repulsive sphere system around the jamming point by analyzing the shear-modulus using the cloned liquid theory with the 1 step replica symmetry breaking ansatz…
We present a pedagogical review of the swelling thermodynamics and phase transitions of polymer gels. In particular, we discuss how features of the volume phase transition of the gel's osmotic equilibrium is analogous to other transitions…
The stress-strain relations and the yield behavior of model glass (a 80:20 binary Lennard-Jones mixture) is studied by means of MD simulations. First, a thorough analysis of the static yield stress is presented via simulations under imposed…
The deformation kinetics for glassy polymers confined in microscopic domain at very low temperature regime was investigated using a transition-rate-state dependent model considering the shear thinning behavior which means, once material…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
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…
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…