Molecular dynamics simulations of glassy polymers

JL Barrat, J Baschnagel, A Lyulin - Soft Matter, 2010 - pubs.rsc.org
We review recent results from computer simulation studies of polymer glasses, from the
chain dynamics around the glass transition temperature Tg to the mechanical behaviour …

On structure and properties of amorphous materials

ZH Stachurski - Materials, 2011 - mdpi.com
Mechanical, optical, magnetic and electronic properties of amorphous materials hold great
promise towards current and emergent technologies. We distinguish at least four categories …

Perspective: Supercooled liquids and glasses

MD Ediger, P Harrowell - The Journal of chemical physics, 2012 - pubs.aip.org
Supercooled liquids and glasses are important for current and developing technologies.
Here we provide perspective on recent progress in this field. The interpretation of …

Disordering the disorder as the route to a higher order: incoherent crystallization of calcium phosphate through amorphous precursors

V Uskoković - Crystal Growth & Design, 2019 - ACS Publications
Understanding the stability and phase transformations of amorphous materials may open
the way toward structurally complex, nonequilibrium structures that are the future of …

Equation of state based slip spring model for entangled polymer dynamics

GG Vogiatzis, G Megariotis, DN Theodorou - Macromolecules, 2017 - ACS Publications
A mesoscopic, mixed particle-and field-based Brownian dynamics methodology for the
simulation of entangled polymer melts has been developed. Polymeric beads consist of …

Probing a critical length scale at the glass transition

M Mosayebi, E Del Gado, P Ilg, HC Öttinger - Physical review letters, 2010 - APS
We give evidence of a clear structural signature of the glass transition, in terms of a static
correlation length with the same dependence on the system size, which is typical of critical …

Computer simulations of glasses: the potential energy landscape

Z Raza, B Alling, IA Abrikosov - Journal of Physics: Condensed …, 2015 - iopscience.iop.org
We review the current state of research on glasses, discussing the theoretical background
and computational models employed to describe them. This article focuses on the use of the …

Statistical Inference of Rate Constants in Chemical and Biochemical Reaction Networks Using an “Inverse” Event-Driven Kinetic Monte Carlo Method

IG Diamataris, LD Peristeras… - The Journal of …, 2023 - ACS Publications
The use of rate models for networks of stochastic reactions is frequently used to comprehend
the macroscopically observed dynamic properties of finite size reactive systems as well as …

Tracking a glassy polymer on its energy landscape in the course of elastic deformation

N Lempesis, GG Vogiatzis, GC Boulougouris… - Molecular …, 2013 - Taylor & Francis
The response to deformation of a detailed computer model of glassy atactic polystyrene,
represented as a collection of basins on its potential energy landscape, has been …

Self-consistent-field study of adsorption and desorption kinetics of polyethylene melts on graphite and comparison with atomistic simulations

DN Theodorou, GG Vogiatzis, G Kritikos - Macromolecules, 2014 - ACS Publications
A method is formulated, based on combining self-consistent field theory with dynamically
corrected transition state theory, for estimating the rates of adsorption and desorption of end …