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

Journal article


Publication Details

Author(s): Pfaller S, Possart G, Steinmann P, Rahimi M, Mueller-Plathe F, Boehm MC
Journal: Physical Review E
Publication year: 2016
Volume: 93
Journal issue: 5-1
ISSN: 1539-3755


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.


FAU Authors / FAU Editors

Pfaller, Sebastian Dr.-Ing.
Lehrstuhl für Technische Mechanik
Possart, Gunnar Dr.-Ing.
Lehrstuhl für Technische Mechanik
Steinmann, Paul Prof. Dr.-Ing.
Lehrstuhl für Technische Mechanik


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

Technische Universität Darmstadt
University of Chicago


Research Fields

E Lightweight Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Pfaller, S., Possart, G., Steinmann, P., Rahimi, M., Mueller-Plathe, F., & Boehm, M.C. (2016). Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics--finite-element simulation framework // Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework. Physical Review E, 93(5-1). https://dx.doi.org/10.1103/PhysRevE.93.052505

MLA:
Pfaller, Sebastian, et al. "Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics--finite-element simulation framework // Investigation of interphase effects in silica-polystyrene nanocomposites based on a hybrid molecular-dynamics-finite-element simulation framework." Physical Review E 93.5-1 (2016).

BibTeX: 

Last updated on 2019-16-03 at 14:10