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Journal of Nanomaterials
Volume 2015, Article ID 237520, 9 pages
Research Article

Atomistic Modeling of Mechanical Characteristics of CNT-Polyethylene with Interfacial Covalent Interaction

1School of Civil Engineering & Mechanics, Huazhong University of Science & Technology, 1037 Luoyu Road, Wuhan 430074, China
2State Key Laboratory for Mechanical Structure Strength and Vibration, Xi’an Jiaotong University, Xi’an 710049, China

Received 30 January 2015; Accepted 20 March 2015

Academic Editor: Ottorino Ori

Copyright © 2015 Qi-lin Xiong and Xiao-geng Tian. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The mechanical properties of carbon nanotube- (CNT-) reinforced polyethylenes (PE) with interfacial covalent bonded interaction are investigated using molecular dynamics simulations. A reactive force field for hydrocarbons (ReaxFF) is used in the nanocomposite system. Through a series of the tensile and pullout tests of carbon nanotube-reinforced polyethylene, Young’s modulus and the interfacial shear stress of the nano-reinforced polyethylene are obtained. The comparisons between the MD results of this work and the relevant experimental data of the existing literature are made and the results show that the interfacial covalent bonded interaction between CNTs and the polymer matrix is indispensable. The bond interaction plays the main role in the load transfer of nanocomposites. In addition, the influences of carbon nanotube embedded length and diameter on the interfacial mechanical properties also are studied.