Tailoring the barrier properties of PLA: a state-of-the-art review for food packaging applications

S Marano, E Laudadio, C Minnelli, P Stipa - Polymers, 2022 - mdpi.com
It is now well recognized that the production of petroleum-based packaging materials has
created serious ecological problems for the environment due to their resistance to …

A review of multiscale computational methods in polymeric materials

A Gooneie, S Schuschnigg, C Holzer - Polymers, 2017 - mdpi.com
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

Modeling and simulations of polymers: a roadmap

TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites

V Ganesan, A Jayaraman - Soft Matter, 2014 - pubs.rsc.org
Polymer nanocomposites are a class of materials that consist of a polymer matrix filled with
inorganic/organic nanoscale additives that enhance the inherent macroscopic (mechanical …

Bound polymer layer in nanocomposites

N Jouault, JF Moll, D Meng, K Windsor… - ACS Macro …, 2013 - ACS Publications
There has been considerable interest in characterizing the polymer layer that is effectively
irreversibly bound to nanoparticles (NPs) because it is thought to underpin the unusual …

Modeling of polymer structure and conformations in polymer nanocomposites from atomistic to mesoscale: A Review

A Karatrantos, N Clarke, M Kröger - Polymer reviews, 2016 - Taylor & Francis
Over the past two decades polymer nanocomposites have received tremendous interest
from industry and academia due to their advanced properties comparative to polymer …

Segmental dynamics of polymer melts with spherical nanoparticles

S Gong, Q Chen, JF Moll, SK Kumar… - ACS Macro …, 2014 - ACS Publications
The impact of spherical nanoparticles (NPs) on the segmental dynamics of polymer melts is
investigated. The addition of NPs broadens the segmental dynamics with effects of both …

The filler–rubber interface in styrene butadiene nanocomposites with anisotropic silica particles: morphology and dynamic properties

L Tadiello, M D'Arienzo, B Di Credico, T Hanel… - Soft Matter, 2015 - pubs.rsc.org
Silica–styrene butadiene rubber (SBR) nanocomposites were prepared by using shape-
controlled spherical and rod-like silica nanoparticles (NPs) with different aspect ratios (AR …

Coarse-grained molecular dynamics simulation of filled polymer nanocomposites under uniaxial elongation

K Hagita, H Morita, M Doi, H Takano - Macromolecules, 2016 - ACS Publications
We performed coarse-grained MD simulations of polymer nanocomposites with spherical
nanoparticles (NPs) on the basis of the Kremer–Grest model. Cases of “aggregated” and …

Dynamics of various polymer–graphene interfacial systems through atomistic molecular dynamics simulations

AN Rissanou, V Harmandaris - Soft Matter, 2014 - pubs.rsc.org
The current work refers to a simulation study on hybrid polymer–graphene interfacial
systems. We explore the effect of graphene on the mobility of polymers, by studying three …