Multiscale molecular simulations of polymer-matrix nanocomposites: or what molecular simulations have taught us about the fascinating nanoworld

G.G. Vogiatzis, D.N. Theodorou

Research output: Contribution to journalArticleAcademicpeer-review

20 Citations (Scopus)
116 Downloads (Pure)

Abstract

Following the substantial progress in molecular simulations of polymer-matrix nanocomposites, now is the time to reconsider this topic from a critical point of view. A comprehensive survey is reported herein providing an overview of classical molecular simulations, reviewing their major achievements in modeling polymer matrix nanocomposites, and identifying several open challenges. Molecular simulations at multiple length and time scales, working hand-in-hand with sensitive experiments, have enhanced our understanding of how nanofillers alter the structure, dynamics, thermodynamics, rheology and mechanical properties of the surrounding polymer matrices.

Original languageEnglish
Pages (from-to)591-645
Number of pages55
JournalArchives of Computational Methods in Engineering
Volume25
Issue number3
Early online date22 Feb 2017
DOIs
Publication statusPublished - 1 Jul 2018

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