These authors equally contributed to this work.
A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites
Article first published online: 2 JUL 2009
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Chemistry - A European Journal
Volume 15, Issue 31, pages 7586–7592, August 3, 2009
How to Cite
Scocchi, G., Posocco, P., Handgraaf, J.-W., Fraaije, Johannes G. E. M., Fermeglia, M. and Pricl, S. (2009), A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites. Chem. Eur. J., 15: 7586–7592. doi: 10.1002/chem.200900995
- Issue published online: 27 JUL 2009
- Article first published online: 2 JUL 2009
- Manuscript Received: 15 APR 2009
- bead–field hybrid simulation;
- materials science;
- molecular modeling;
- organic–inorganic hybrid composites
We present an innovative, multiscale computational approach to probe the behaviour of polymer–clay nanocomposites (PCNs). Our modeling recipe is based on 1) quantum/force-field-based atomistic simulation to derive interaction energies among all system components; 2) mapping of these values onto mesoscopic bead–field (MBF) hybrid-method parameters; 3) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated versus exfoliated); and 4) simulations at finite-element levels to calculate the relative macroscopic properties. The entire computational procedure has been applied to two well-known PCN systems, namely Nylon 6/Cloisite 20A and Nylon 6/Cloisite 30B, as test materials, and their mechanical properties were predicted in excellent agreement with the available experimental data. Importantly, our methodology is a truly bottom-up approach, and no “learning from experiment” was needed in any step of the entire procedure.