Eur. Phys. J. Special Topics 225, 1817-1841 (2016)
https://doi.org/10.1140/epjst/e2016-60127-0

Regular Article

Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example

¹ Dipartimento di Chimica e Biologia, Università degli Studi di Salerno, via Giovanni Paolo II, 84084 Salerno, Italy
² Department of Physics, Tohoku University, Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8578, Japan
³ Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Alarich-Weiss-Str. 8, 64287 Darmstadt, Germany
⁴ IMAST Scarl-Technological District in Polymer and Composite Engineering, P. le Bovio 22, 80133 Napoli (NA), Italy
⁵ Presently on leave at: Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA

Received: 19 April 2016
Revised: 15 July 2016
Published online: 10 October 2016

Abstract

Polymer composites attract large attention for their industrial use because of their unique features. The preparation of equilibrated melts of long entangled chains in the presence of a solid nanoparticle in molecular dynamics simulations is a very difficult task due to the slow relaxation time. We present a coarse-grained (CG) model suitable for polymer nanocomposites which combines Iterative-Boltzmann-Inversion derived polymer models, the hybrid particle-field representation of non-bonded interactions, and a convenient description of a solid nanoparticle suitable for hybrid particle-field models. The proposed approach is applied to test simulations of well characterized polystyrene-silica nanocomposites models. Finally, procedures for an efficient relaxation of pure polymer melts and interphase structures of large molecular weight nanocomposites are proposed.