Molecular dynamics simulations of glassy polymers
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 …
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 …
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 …
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 …
the way toward structurally complex, nonequilibrium structures that are the future of …
Equation of state based slip spring model for entangled polymer dynamics
A mesoscopic, mixed particle-and field-based Brownian dynamics methodology for the
simulation of entangled polymer melts has been developed. Polymeric beads consist of …
simulation of entangled polymer melts has been developed. Polymeric beads consist of …
Probing a critical length scale at the glass transition
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 …
correlation length with the same dependence on the system size, which is typical of critical …
Computer simulations of glasses: the potential energy landscape
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 …
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 …
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
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 …
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
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 …
corrected transition state theory, for estimating the rates of adsorption and desorption of end …