Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught us About the Fascinating Nanoworld

Georgios G Vogiatzis; Doros N Theodorou

doi:10.1007/s11831-016-9207-y

Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught us About the Fascinating Nanoworld

Arch Comput Methods Eng. 2018;25(3):591-645. doi: 10.1007/s11831-016-9207-y. Epub 2017 Feb 22.

Authors

Georgios G Vogiatzis^{1

2}, Doros N Theodorou¹

Affiliations

¹ 1School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Zografou Campus, 15780 Athens, Greece.
² 2Present Address: Department of Mechanical Engineering, Eindhoven University of Technology, PO Box 513, 5600MB Eindhoven, The Netherlands.

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.