Title: Cavitation and Crazing in Rod-Containing Nanocomposites

Abstract

Addition of nanoparticles to a polymer can drastically affect the mechanical properties and structure of the nanocomposite. Herein we explore the nucleation and growth of voids that precede craze formation and the early crazing itself by use of coarse-grained Monte Carlo and molecular dynamics simulations. We investigate the role of deformation rate, local density, local rod orientation, nonaffine displacements, and local elastic moduli. We observe that for both pure polymers and nanocomposites, regions of low local elastic modulus are more prone to failure. Additionally, it is found that Voronoi volume can anticipate void formation and that it is also a predictor of failure, particularly in composites. After the onset of crazing, it is found that nanorods incorporated into the crazes rapidly orient themselves to match the direction of the polymer fibrils, but nanorods in bulk regions remain randomly oriented. We also find that attractive rods resist incorporation into the developing crazes and that this effect is stronger with increasing rod length.

Authors:

Toepperwein, Gregory N. ^[1]; de Pablo, Juan J. ^[1]

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+ Show Author Affiliations

1. Univ. of Wisconsin, Madison, WI (United States)

Publication Date:

Tue Jun 07 00:00:00 EDT 2011

Research Org.:

Univ. of Wisconsin, Madison, WI (United States); Univ. of Chicago, IL (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:

1623299

Grant/Contract Number:  

SC0004025

Resource Type:

Accepted Manuscript

Journal Name:

Macromolecules

Additional Journal Information:

Journal Volume: 44; Journal Issue: 13; Journal ID: ISSN 0024-9297

Publisher:

American Chemical Society

Country of Publication:

United States

Language:

English

Subject:

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY