Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework

Pfaller, S., Possart, G., Steinmann, P. , Rahimi, M., Müller-Plathe, F. and Böhm, M. C. (2016) Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework. Physical Review E, 93(5), 052505. (doi: 10.1103/PhysRevE.93.052505) (PMID:27300943)

Abstract

A recently developed hybrid method is employed to study the mechanical behavior of silica-polystyrene nanocomposites (NCs) under uniaxial elongation. The hybrid method couples a particle domain to a continuum domain. The region of physical interest, i.e., the interphase around a nanoparticle (NP), is treated at molecular resolution, while the surrounding elastic continuum is handled with a finite-element approach. In the present paper we analyze the polymer behavior in the neighborhood of one or two nanoparticle(s) at molecular resolution. The coarse-grained hybrid method allows us to simulate a large polymer matrix region surrounding the nanoparticles. We consider NCs with dilute concentration of NPs embedded in an atactic polystyrene matrix formed by 300 chains with 200 monomer beads. The overall orientation of polymer segments relative to the deformation direction is determined in the neighborhood of the nanoparticle to investigate the polymer response to this perturbation. Calculations of strainlike quantities give insight into the deformation behavior of a system with two NPs and show that the applied strain and the nanoparticle distance have significant influence on the deformation behavior. Finally, we investigate to what extent a continuum-based description may account for the specific effects occurring in the interphase between the polymer matrix and the NPs.

• Item Type: Articles
• Additional Information: Funding by the European Union within the collaborative “Nanomodel” project (Project No. 211778) is gratefully acknowledged as well as by the German Research Foundation (DFG) through the DFG-priority program 1369 “PolymerSolid Contacts: Interfaces and Interphases” and through the Cluster of Excellence Engineering of Advanced Materials (research area A3).
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Steinmann, Professor Paul
• Authors: Pfaller, S., Possart, G., Steinmann, P., Rahimi, M., Müller-Plathe, F., and Böhm, M. C.
• College/School: College of Science and Engineering > School of Engineering > Infrastructure and Environment
• Journal Name: Physical Review E
• Publisher: American Physical Society
• ISSN: 2470-0045
• ISSN (Online): 2470-0053