Local mechanical properties of polymeric nanocomposites

Journal Article · Thu Sep 01 04:00:00 EDT 2005 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

DOI:https://doi.org/10.1103/PhysRevE.72.031801· OSTI ID:20706346

Papakonstantopoulos, George J; Yoshimoto, Kenji; Doxastakis, Manolis; Nealey, Paul F; Pablo, Juan J. de ^[1]

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1. Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706-1691 (United States)

The inclusion of a nanoparticle into a polymer matrix is studied by efficient Monte Carlo simulations. The resulting structural changes in the melt and glass exhibit a strong dependence on the strength of the polymer attraction to the surface of the filler. The mechanical properties of the nanocomposite are analyzed in detail through a formalism that permits calculation of local elastic constants. The average shear and Young's modulus of the nanocomposite are higher than those of the pure polymer for neutral or attractive nanoparticles. For repulsive particles, these moduli are lower. Simulation of local properties reveals that a glassy layer is formed in the vicinity of the attractive filler, contributing to the increased strength of the composite material. In contrast, a region of negative moduli emerges around repulsive fillers, which provides a mechanism for frustration relief and a lowering of the glass transition temperature.

• OSTI ID: 20706346
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Journal Name: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics Journal Issue: 3 Vol. 72; ISSN PLEEE8; ISSN 1063-651X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COMPOSITE MATERIALS
COMPUTERIZED SIMULATION
FILLERS
GLASS
INCLUSIONS
LAYERS
MONTE CARLO METHOD
NANOSTRUCTURES
POLYMERS
TRANSITION TEMPERATURE
YOUNG MODULUS