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Molecular Simulation of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube−Polymer Interfaces

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S. J. V. Frankland,*^†^‡ A. Caglar,^§ D. W. Brenner,^‡ and M. Griebel^§

Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina, and Department of Applied Mathematics, Division of Scientific Computing and Numerical Simulation, University of Bonn, Germany

J. Phys. Chem. B, 2002, 106 (12), pp 3046–3048

DOI: 10.1021/jp015591+

Publication Date (Web): March 5, 2002

Section:

Plastics Manufacture and Processing

Abstract

The influence of chemical cross-links between a single-walled fullerene nanotube and a polymer matrix on the matrix−nanotube shear strength has been studied using molecular dynamics simulations. A (10,10) nanotube embedded in either a crystalline or amorphous polyethylene matrix is used as a model for a nonbonded interface (in the absence of cross-links). The simulations predict that shear strengths and critical lengths required for load transfer can be enhanced and decreased, respectively, by over an order of magnitude with the formation of cross-links involving less than 1% of the nanotube carbon atoms. At this level of chemical functionalization, calculations also predict that there is a negligible change in tensile modulus for a (10,10) nanotube.

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This article has been cited by 25 ACS Journal articles (5 most recent appear below).

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