Back to Search Start Over

Many-body interactions and coarse-grained simulations of structure of nanoparticle-polymer melt mixtures

Authors :
Landry Khounlavong
Venkat Ganesan
Victor Pryamitsyn
Source :
The Journal of Chemical Physics. 133:144904
Publication Year :
2010
Publisher :
AIP Publishing, 2010.

Abstract

We present a computational approach for coarse-grained simulations of nanoparticle-polymer melt mixtures. We first examine the accuracy of an effective one-component approach based on a pair interaction approximation to polymer-mediated interactions, and demonstrate that even at low particle volume fractions, the polymer-mediated many-body interaction effects can prove significant in determining the structural characteristics of mixtures of nanoparticles and polymer melts. The origin of such effects is shown to arise from the extent of polymer perturbations resulting from the presence of the nanoparticles. To account for such effects, we propose a new simulation approach that employs a coarse-grained representation of the polymers to capture the many-body corrections to the polymer-mediated pair interaction potentials. The results of the coarse-grained simulations are shown to be in good quantitative agreement with the reference simulations. The method developed in this article is proposed as a tractable approach to coarse-grain and effect computer simulations of atomistic descriptions of polymer-nanoparticle systems.

Details

ISSN :
10897690 and 00219606
Volume :
133
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi.dedup.....8c42c7c616f259aaf0b36dcf3a10fe8b
Full Text :
https://doi.org/10.1063/1.3484940