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, Böhm MC (2016)

Publication Language: English

Publication Type: Journal article

Publication year: 2016

Journal

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics American Physical Society (APS)

Book Volume: 93

Article Number: 052505

Journal Issue: 5-1

DOI: 10.1103/PhysRevE.93.052505

Open Access Link: https://doi.org/10.25593/opus4-fau-17863

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.
 

Authors with CRIS profile

Sebastian Pfaller Lehrstuhl für Technische Mechanik (LTM) Gunnar Possart Lehrstuhl für Technische Mechanik (LTM) Paul Steinmann Lehrstuhl für Technische Mechanik (LTM)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Involved external institutions

Technische Universität Darmstadt DE Germany (DE) University of Chicago US United States (USA) (US)

How to cite

APA:

Pfaller, S., Possart, G., Steinmann, P., Rahimi, M., Müller-Plathe, F., & 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 - Statistical, Nonlinear, and Soft Matter Physics, 93(5-1). https://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." Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 93.5-1 (2016).

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