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.
|Titolo:||Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example|
|Data di pubblicazione:||2016|
|Appare nelle tipologie:||1.1.2 Articolo su rivista con ISSN|