Related papers: Predicting Structural Relaxation in Supercooled Sm…
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…
The glassy dynamics in confluent epithelial monolayers is crucial for several biological processes, such as wound healing, embryogenesis, cancer progression, etc. Several experiments have indicated that, unlike particulate systems, the…
The slowing down of molecular dynamics when approaching the glass transition generally proceeds much stronger than expected for thermally activated motions. This strange phenomenon can be formally ascribed to a temperature-dependent…
We review the Random First Order Transition Theory of the glass transition, emphasizing the experimental tests of the theory. Many distinct phenomena are quantitatively predicted or explained by the theory, both above and below the glass…
We describe our perspective on the Structural Glass Transition (SGT) problem built on the premise that a viable theory must provide a consistent picture of the dynamics and statics, which are manifested by large increase in shear viscosity…
In a preceding paper, Mukhopadhyay and I studied the diffusive motion of a tagged molecule in a heterogeneous glass-forming liquid at temperatures just above a glass transition. Among other features of this system, we postulated a relation…
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…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
Elucidating the intricate relationship between the structure and dynamics in the context of the glass transition has been a persistent challenge. Machine learning (ML) has emerged as a pivotal tool, offering novel pathways to predict…
The interplay between the structural relaxation and the rheological response of a binary LJ glass former is studied via MD simulations. In the quiescent state, the model is well known for its sluggish dynamics and a two step relaxation of…
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…
Sizable glass formers feature numerous unique properties and potential applications, but many questions regarding their glass transition dynamics have not been resolved yet. Here we analyzed structural relaxation times measured as a…
The viscoelastic properties of thin polymeric films represent a central issue, especially for nanotechnological applications. In particular, it is highly relevant the dependence of viscoelasticity on the temperature. For polystyrene it is…
Using positional data from video-microscopy of a two-dimensional colloidal system and from simulations of hard discs we determine the wave-vector-dependent normal mode spring constants in the supercooled fluid and glassy state,…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the…
A simple and predictive model is put forward explaining the experimentally observed substantial shift of the glass transition temperature, Tg, of sufficiently thin polymer films. It focuses on the limit of small molecular weight, where…
We combine computer simulations and analytical theory to investigate the glassy dynamics in dense assemblies of athermal particles evolving under the sole influence of self-propulsion. The simulations reveal that when the persistence time…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…