Related papers: Tunable Cooperative Motion, Rigidity, and Glassy D…
Fragility, quantifying the rapidity of variation of relaxation times, is analysed for a series of model glass formers, which differ in the softness of their interparticle interactions. In an attempt to rationalize experimental observations…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
A number of general trends are known to occur in systems displaying secondary processes in glasses and glass formers. Universal features can be identified as components of large and small cooperativeness whose competition leads to excess…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
Stochastic simulations are used to characterize the knotting distributions of random ring polymers confined in spheres of various radii. The approach is based on the use of multiple Markov chains and reweighting techniques, combined with…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
This work investigates the effects of tangent polar activity on the conformational and dynamic properties of entangled polymer melts through Langevin molecular dynamics simulations. We examine systems composed of all self-propelled,…
Here we introduce a variation of the trap model of glasses based on softness, a local structural variable identified by machine learning, in supercooled liquids. Softness is a particle-based quantity that reflects the local structural…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
We study at- and out-of-equilibrium dynamics of a single homopolymer chain at low temperature using molecular dynamics simulations. The main quantities of interest are the average root mean square displacement of the monomers below the…
Glasses and gels, widely encountered amorphous solids with diverse industrial and everyday applications, share intriguing similarities such as rigidity without crystalline order and dynamic slowing down during aging. However, the underlying…
Via large-scale molecular dynamics simulations, we observe the melting of a topological glass of stiff ring polymers by incorporating flexible ring polymers, along an isobaric path. As more flexible ring polymers are introduced, cluster…
There have been some interesting recent advances in understanding the notion of mechanical disorder in structural glasses and the statistical mechanics of these systems' low-energy excitations. Here we contribute to these advances by…
We investigate the Kovacs (or crossover) effect in facilitated $f$-spin models of glassy dynamics. Although the Kovacs hump shows a behavior qualitatively similar for all cases we have examined (irrespective of the facilitation parameter…
A free surface induces enhanced dynamics in glass formers. We study the dynamical enhancement of glassy films with a distinguishable-particle lattice model of glass free of elastic effects. We demonstrate that the thickness of the surface…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
When a liquid freezes, a change in the local atomic structure marks the transition to the crystal. When a liquid is cooled to form a glass, however, no noticeable structural change marks the glass transition. Indeed, characteristic features…
We use numerical simulations to study tangentially active flexible ring polymers with different knot topologies. Simple, unknotted active rings display a transition from an extended phase to a collapsed one upon increasing the degree of…
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…