Related papers: Coupling between structural relaxation and diffusi…
We develop the elastically collective nonlinear Langevin equation theory of bulk relaxation of glass-forming liquids to investigate molecular mobility under compression conditions. The applied pressure restricts more molecular motion and…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
We analyze multiple new issues concerning activated relaxation in glassy hard sphere fluids and molecular and polymer liquids based on the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory. By invoking a high temperature…
We theoretically study the effect of external deformation on activated structural relaxation and elementary aspects of the nonlinear mechanical response of glassy hard sphere fluids in the context of the nonequilibrium version of the…
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 generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization (ECNLE theory) of activated dynamics in bulk spherical particle liquids to address the influence of random…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
Despite the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the…
We theoretically investigate the temperature dependence of the reversible structural relaxation time and diffusion constant of metallic glasses under pressure. The compression not only changes the glassy dynamics, but also generates a…
External stress can accelerate molecular mobility of amorphous solids by several orders of magnitude. The changes in mobility are commonly interpreted through the Eyring model, which invokes an empirical activation volume whose origin…
We study the role of elasticity-induced facilitation on the dynamics of glass-forming liquids by a coarse-grained two-dimensional model in which local relaxation events, taking place by thermal activation, can trigger new relaxations by…
We present a first-principles formalism for studying dynamical heterogeneities in glass forming liquids. Based on the Non-Equilibrium Self-Consistent Generalized Langevin Equation theory, we were able to describe the time-dependent local…
We propose a computational strategy to quantify the temperature evolution of the timescales and lengthscales over which dynamic facilitation affects the relaxation dynamics of glass-forming liquids at low temperatures, that requires no…
In the mode coupling theory of the liquid to glass transition the long time structural relaxation follows from equations solely determined by equilibrium structural parameters. The present extension of these structural relaxation equations…
We analyze the slow, glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework…
We propose a simple approach to investigate the structural relaxation time and glass transition of amorphous drugs. Amorphous materials are modeled as a set of equal sized hard spheres. The structural relaxation time over many decades in…
We investigate the structural relaxation of a soft-sphere liquid quenched isochorically ($\phi=0.7$) and instantaneously to different temperatures $T_f$ above and below the glass transition. For this, we combine extensive Brownian dynamics…
A new approach is theoretically proposed to study the glass transition of active pharmaceutical ingredients and a glass-forming anisotropic molecular liquid at high pressures. We describe amorphous materials as a fluid of hard spheres.…
We develop the Elastically Collective Nonlinear Langevin Equation theory to investigate, for the first time, glassy dynamics in capped metallic glass thin films. Finite-size effects on the spatial gradient of structural relaxation time and…