相关论文: Simulation of models for the glass transition: Is …
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
We report results of molecular-dynamics simulations of a model polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of mode-coupling theory (MCT). To analyse the dynamics of the…
The dramatic slowdown of dynamics in supercooled liquids approaching the glass transition remains one of the central unresolved problems in condensed matter physics. We review approaches that attribute this slowdown to growing thermodynamic…
We use computer simulations to study the cooling rate dependence of the stability and energetics of model glasses created at constant pressure conditions and compare the results with glasses formed at constant volume conditions. To examine…
The effect of cooling on the brittleness of glasses in general, and bulk metallic glasses (BMGs) in particular, is usually studied with continuously varying cooling rates; slower cooling rates lead to stiffer, harder, and more brittle…
Using Monte Carlo simulations we study the dynamics of three-dimensional Ising models with nearest-, next-nearest-, and four-spin (plaquette) interactions. During coarsening, such models develop growing energy barriers, which leads to very…
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…
We study the statistical mechanics of supercooled liquids when the system evolves at a temperature $T$ with a field $\epsilon$ linearly coupled to its overlap with a reference configuration of the same liquid sampled at a temperature $T_0$.…
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…
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in viscosity upon further cooling. There are important differences…
We provide an overview of the different types of computational techniques developed over the years to study supercooled liquids, glassy materials and the physics of the glass transition. We organise these numerical strategies into four…
We discuss a novel approach, the point-to-set correlation functions, that allows to determine relevant static and dynamic length scales in glass-forming liquids. We find that static length scales increase monotonically when the temperature…
We study supercooled dynamics in quantum hard-sphere liquid using quantum mode-coupling formulation. In the moderate quantum regime, classical cage effects lead to slower dynamics compared to strongly quantum regime, where tunneling…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
The understanding of glassy dynamics above the devitrification temperature of a glass remains poorly understood. Here, we use real-time AFM imaging to build a spatio-temporal map of the relaxation dynamics of a highly stable glass into its…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…
In this paper we investigate, both analytically and numerically, the emergence of a kinetic glass transition in two different model systems: a uniformly heated granular gas and a molecular fluid with nonlinear drag. Despite the profound…
We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (softcore) rigid spheres interacting…