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Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

Ng, Teng Yong and Yeak, S. H. and Liew, Kim Meow (2008) Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes. Nanotechnology , 19 (5). ISSN 0957-4484

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Official URL: http://dx.doi.org/10.1088/0957-4484/19/05/055702

Abstract

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

Item Type:Article
Uncontrolled Keywords:algorithms, axial compression, carrier concentration, density functional theory, molecular dynamics, interaction forces, interatomic distances, sideways buckling, carbon nanotubes, single walled nanotube, ab initio calculation, article, chemical bond, density functional theory, molecular dynamics, priority journal, quantum chemistry, thermodynamics, thermostability
Subjects:T Technology > TJ Mechanical engineering and machinery
Divisions:Mechanical Engineering
ID Code:12521
Deposited By: Liza Porijo
Deposited On:07 Jun 2011 10:11
Last Modified:07 Jun 2011 10:11

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