Table of Contents
ISRN Materials Science
Volume 2011, Article ID 145042, 10 pages
Research Article

Interfacial Characteristics of Carbon Nanotube-Polyethylene Composites Using Molecular Dynamics Simulations

1Center of Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China
2Department of Engineering Mechanics and State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Liaoning, Dalian 116024, China
3Radiation and Nucleation Detection Materials and Analysis Department, Sandia National Laboratories, Livermore, CA 94550, USA
4Department of Mechanical and Aerospace Engineering, Utah State University, Logan, UT 84322, USA
5Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State, MS 39762, USA

Received 12 April 2011; Accepted 4 June 2011

Academic Editor: M. Jikei

Copyright © 2011 Z. Q. Zhang et al. 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 rate-dependent interfacial behavior between a carbon nanotube (CNT) and a polyethylene (PE) matrix is investigated using molecular dynamics (MD) simulations. Various MD simulations were set up to determine the “size” effects on the interfacial properties, such as the molecular weight, or the length of the polymer, the diameter of the CNT, and the simulation model size. The interfacial rate-dependency was probed by applying various relative sliding velocities between the CNT and the polymer. Two quantities, directly obtained from the MD simulations, described the interfacial properties: the critical interfacial shear stress (CISS) and the steady interfacial shear stress (SISS). The simulations show that the SISS was not sensitive to the simulation size. In addition, the CISS was dependent upon the combined factors of the variation in PE stiffness, induced by simulation size changes and the effect of the fixed boundaries of the simulation models. The CISS increases almost linearly with the relative sliding velocity of CNTs. Also, a linear relationship between the SISS and the CNT-sliding velocity is observed when the SISS drops below a critical value. A clear size scaling is observed as the CISS and SISS decrease with increasing CNT radius and increase with the increasing polymer chain length.