Issue 12, 2012
From the journal:

Journal of Materials Chemistry

Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites†‡

Radovan Toth,a   Francesca Santese,a   Simão P. Pereira,ab   Daniel R. Nieto,a   Sabrina Pricl,a   Maurizio Fermegliaa  and  Paola Posocco*a  

* Corresponding authors

a MOSE-Lab, DI3, University of Trieste, Via Valerio 10, 34127 Trieste, Italy
E-mail: paola.posocco@di3.units.it
Fax: +39 040 569823
Tel: +39 040 5583440

b IPC/I3N-Institute for Polymers and Composites, Department of Polymer Engineering, University of Minho, Campus de Azurém, Guimarães, Portugal

Abstract

Multiscale molecular modelling (MsM) techniques are applied in many fields of material science, but it is particularly important in the polymer field, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, MsM plays a crucial role in the design of new materials whose properties are influenced by the structure at the nanoscale. In this work we present the application of a multiscale molecular modelling procedure to characterize a different set of polymer-based nanocomposites (PNCs) obtained with full/partial dispersion of different nanofillers in different polymeric matrices. This approach relies on a step-by step message-passing technique from atomistic to mesoscale to finite element level, and the calculated results are compared to available experimental evidence. In detail, 13 PNC systems have been studied by different molecular modelling methods, such as atomistic molecular mechanics and molecular dynamics, mesoscale dissipative particles dynamics, and macroscale finite element methods, and their mechanical, thermal and barrier properties have been predicted in agreement with the available experimental data.

Graphical abstract: Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites

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Article information

DOI
https://doi.org/10.1039/C2JM15763B
Article type
Paper
Submitted
09 Nov 2011
Accepted
05 Jan 2012
First published
07 Feb 2012

J. Mater. Chem., 2012,22, 5398-5409

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Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites

R. Toth, F. Santese, S. P. Pereira, D. R. Nieto, S. Pricl, M. Fermeglia and P. Posocco, J. Mater. Chem., 2012, 22, 5398 DOI: 10.1039/C2JM15763B

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