N. J. Lee, C.R. Welch¹

The International Conference on Computational & Experimental Engineering and Sciences, Vol.13, No.1, pp. 11-12, 2009, DOI:10.3970/icces.2009.013.011

Abstract Carbon nanotubes have significant potential as the basis for super infrastructure material. The shear modulus of carbon nanotube ensembles is relatively low, comparable to graphite, as the carbon nanotubes interact via weak van der Waals forces. Unmodified, their intermolecular interactions are insufficient to take full advantage of the extraordinarily high strengths predicted for carbon nanotube-based fibers. Thus, a key to their use in high-strength materials is developing strong bonds between these molecules. In this study, we examine the potential development of covalent bonds between carbon nanotube pairs cross-bonded by proton bombardment using molecular dynamics simulation. More >

Yeau-Ren Jeng¹,Ping-Chi Tsai¹,Guo-Zhe Huang¹, I-Ling Chang¹

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 109-126, 2009, DOI:10.3970/cmc.2009.011.109

Abstract This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs) under a uniaxial tensile strain. The simulations focus specifically on the effects of the nanotube helicity, the nanotube diameter and the percentage of vacancy defects on the bond length, bond angle and tensile strength of zigzag and armchair SWCNTs. In this study, a good agreement is observed between the MD and MS simulation results for the stress-strain response of the SWCNTs in both the elastic and the plastic deformation regimes. The… More >

S. Namilae¹, U. Ch,ra², A Srinivasan³, N. Ch,ra⁴

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 189-202, 2007, DOI:10.3970/cmes.2007.022.189

Abstract Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We then use that algorithm to model the CNT-polymer interfaces with various levels of interaction as (a) described only by long range Van Der Waals interactions (b) chemically bonded with fixed matrix and (c) chemically bonded with matrix explicitly More >

W.H. Chen¹, H.C. Cheng², Y.C. Hsu³

CMES-Computer Modeling in Engineering & Sciences, Vol.20, No.2, pp. 123-146, 2007, DOI:10.3970/cmes.2007.020.123

Abstract The evaluation of the fundamental mechanical properties of single/multi-walled carbon nanotubes(S/MWCNTs) is of great importance for their industrial applications. The present work is thus devoted to the determination of various mechanical properties of S/MWCNTs using molecular dynamics (MD) simulations. The study first focuses on the exploration of the effect of the weak inlayer van der Waals (vdW) atomistic interactions on the mechanical properties of S/MWCNTs. Secondly, in addition to the zig-zag and armchair types of CNTs, the hybrid type of MWCNTs that comprise a zig-zag outer tube and an inner armchair tube is also analyzed.… More >