Nanocomposites: structure, phase behavior, and properties

SK Kumar, R Krishnamoorti - Annual review of chemical and …, 2010 - annualreviews.org
It is well recognized that nanocomposites formed by adding nanoparticles to polymers can
have significantly enhanced properties relative to the native polymer. This review focuses on …

Multiscale modeling and simulation of polymer nanocomposites

QH Zeng, AB Yu, GQ Lu - Progress in polymer science, 2008 - Elsevier
Polymer nanocomposites offer a wide range of promising applications because of their
much enhanced properties arising from the reinforcement of nanoparticles. However, further …

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 …

General strategies for nanoparticle dispersion

ME Mackay, A Tuteja, PM Duxbury, CJ Hawker… - Science, 2006 - science.org
Traditionally the dispersion of particles in polymeric materials has proven difficult and
frequently results in phase separation and agglomeration. We show that thermodynamically …

Perspective: Outstanding theoretical questions in polymer-nanoparticle hybrids

SK Kumar, V Ganesan, RA Riggleman - The Journal of chemical …, 2017 - pubs.aip.org
This topical review discusses the theoretical progress made in the field of polymer
nanocomposites, ie, hybrid materials created by mixing (typically inorganic) nanoparticles …

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 …

Challenges in multiscale modeling of polymer dynamics

Y Li, BC Abberton, M Kröger, WK Liu - Polymers, 2013 - mdpi.com
The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

Theories and simulations of polymer-based nanocomposites: From chain statistics to reinforcement

G Allegra, G Raos, M Vacatello - Progress in Polymer Science, 2008 - Elsevier
A survey of the present understanding of particle-filled polymers is presented, as obtained
from either theoretical or computational approaches. We concentrate on composites in …

Theory of phase separation in polymer nanocomposites

JB Hooper, KS Schweizer - Macromolecules, 2006 - ACS Publications
The microscopic polymer reference interaction site model theory of polymer nanocomposites
composed of flexible chains and spherical nanoparticles has been employed to study …

Breakdown of the continuum Stokes− Einstein relation for nanoparticle diffusion

A Tuteja, ME Mackay, S Narayanan, S Asokan… - Nano …, 2007 - ACS Publications
Cadmium selenide nanoparticles are found to diffuse approximately 200 times faster in a
polymeric liquid than predicted by the Stokes− Einstein relation. This remarkable behavior is …