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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:
 [1];  [1]
  1. Univ. of Wisconsin, Madison, WI (United States)
Publication Date:
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:
Journal Article: 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

Citation Formats

Toepperwein, Gregory N., and de Pablo, Juan J. Cavitation and Crazing in Rod-Containing Nanocomposites. United States: N. p., 2011. Web. doi:10.1021/ma200541s.
Toepperwein, Gregory N., & de Pablo, Juan J. Cavitation and Crazing in Rod-Containing Nanocomposites. United States. https://doi.org/10.1021/ma200541s
Toepperwein, Gregory N., and de Pablo, Juan J. 2011. "Cavitation and Crazing in Rod-Containing Nanocomposites". United States. https://doi.org/10.1021/ma200541s. https://www.osti.gov/servlets/purl/1623299.
@article{osti_1623299,
title = {Cavitation and Crazing in Rod-Containing Nanocomposites},
author = {Toepperwein, Gregory N. and de Pablo, Juan J.},
abstractNote = {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.},
doi = {10.1021/ma200541s},
url = {https://www.osti.gov/biblio/1623299}, journal = {Macromolecules},
issn = {0024-9297},
number = 13,
volume = 44,
place = {United States},
year = {Tue Jun 07 00:00:00 EDT 2011},
month = {Tue Jun 07 00:00:00 EDT 2011}
}

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Cited by: 62 works
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Works referenced in this record:

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Works referencing / citing this record:

Cavitation in Amorphous Solids
journal, April 2013


Distinguishing failure modes in oligomeric polymer nanopillars
journal, January 2019


Molecular dynamics simulation study of the fracture properties of polymer nanocomposites filled with grafted nanoparticles
journal, January 2019


Crazing of nanocomposites with polymer-tethered nanoparticles
journal, September 2016


Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions
journal, January 2019


Cavitation, crazing and bond scission in chemically cross-linked polymer nanocomposites
journal, January 2019


Predictors of Cavitation in Glassy Polymers under Tensile Strain: A Coarse-Grained Molecular Dynamics Investigation
journal, August 2011


Tuning cavitation and crazing in polymer nanocomposite glasses containing bimodal grafted nanoparticles at the nanoparticle/polymer interface
journal, January 2019


Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites
journal, September 2017