Related papers: Dynamical heterogeneity in periodically deformed p…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly-annealed Cu-Zr amorphous alloy periodically…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…
We numerically elucidate the microscopic mechanisms controlling the relaxation dynamics of a three-dimensional lattice glass model that has static properties compatible with the approach to a random first-order transition. At low…
Relaxation of shear bands in a Pd40Ni40P20 bulk metallic glass was investigated by a combination of radiotracer diffusion and molecular dynamics (MD) simulations, allowing to determine for the first time the effective activation enthalpy of…
We study the effect of physical aging on the mechanical properties of a model polymer glass using molecular dynamics simulations. The creep compliance is determined simultaneously with the structural relaxation under a constant uniaxial…
Molecular dynamics simulations are performed to examine the dynamic response of amorphous solids to oscillatory shear at finite temperatures. The data were collected from a poorly annealed binary glass, which was deformed periodically in…
The dynamical arrest of gels is the consequence of a well defined structural phase transition, leading to the formation of a spanning cluster of bonded particles. The dynamical glass transition, instead, is not accompanied by any clear…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
Glassy polymers show strain hardening: at constant extensional load, their flow first accelerates, then arrests. Recent experiments under such loading have found this to be accompanied by a striking dip in the segmental relaxation time.…
We investigate the heterogeneous dynamics in a model, where chemical gelation and glass transition interplay, focusing on the dynamical susceptibility. Two independent mechanisms give raise to the correlations, which are manifested in the…
We explore the link between soft vibrational modes and local relaxation events in polymer glasses during physical aging, active deformation at constant strain rate, and subsequent recovery. A softness field is constructed out of the…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
Ring polymers are an intriguing class of polymers with unique physical properties, and understanding their behavior is important for developing accurate theoretical models. In this study, we investigate the effect of chain stiffness and…
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…
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…
We investigate the mechanical properties of amorphous polymers by means of coarse-grained simulations and nonaffine lattice dynamics theory. A small increase of polymer chain bending stiffness leads first to softening of the material, while…
We re-examine the physical origin of the polymer glass transition from the point of view of marginal rigidity, which is achieved above a certain number of intermolecular contacts. In the case of polymer chains in a melt / poor solvent, each…
We present computer simulations of concentrated solutions of unknotted nonconcatenated semiflexible ring polymers. Unlike in their flexible counterparts, shrinking involves a strong energetic penalty, favoring interpenetration and…
Glassy polymers show strain hardening: at constant extensional load, their flow first accelerates, then arrests. Recent experiments have found this to be accompanied by a striking and unexplained dip in the segmental relaxation time. Here…