Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 117, Issue -, Pages 195-204Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2016.01.029
Keywords
Nanocomposites; Molecular dynamics; Micromechanics; Agglomeration; Waviness
Categories
Funding
- Science and Engineering Research Council of Canada
- Discovery Accelerator Supplement
- Texas A&M University at Qatar
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In this paper, a multiscale model, based on molecular dynamics (MD) simulations and micromechanics modeling technique, was developed to determine the effect of waviness and agglomeration of CNTs on the bulk elastic properties of nanoreinforced epoxy composites. The predictions of most existing multiscale models overestimated the elastic properties of nanocomposites. We believe this difference is attributed to the unrealistic assumption that CNTs are straight reinforcements, which is contrary to the experimental findings. We overcame this limitation by using more realistic wavy CNTs. Representative volume elements (RVEs) reinforced with single and bundles of wavy CNTs were developed to study the effect of waviness, agglomeration, and orientation of CNTs on the bulk properties of the nanocomposite considered. CNTs with different curvatures ranging from straight to severely curved were modeled. Our results reveal that waviness and agglomeration of CNTs limit their reinforcement effects. The predictions of the proposed multiscale model are in very good agreement with existing experimental findings, verifying its validity and reliability. (C) 2016 Elsevier B.V. All rights reserved.
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