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

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...

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Main Authors: Ng, Teng Yong, Yeak, S. H., Liew, Kim Meow
Format: Article
Published: Institute of Physics Publishing 2008
Subjects:
TJ Mechanical engineering and machinery
Online Access:http://eprints.utm.my/id/eprint/12521/
http://dx.doi.org/10.1088/0957-4484/19/05/055702
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spelling my.utm.125212017-10-25T03:54:56Z http://eprints.utm.my/id/eprint/12521/ Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes Ng, Teng Yong Yeak, S. H. Liew, Kim Meow TJ Mechanical engineering and machinery 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. Institute of Physics Publishing 2008-02-06 Article PeerReviewed 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 http://dx.doi.org/10.1088/0957-4484/19/05/055702 DOI:10.1088/0957-4484/19/05/055702
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic TJ Mechanical engineering and machinery
spellingShingle TJ Mechanical engineering and machinery
Ng, Teng Yong
Yeak, S. H.
Liew, Kim Meow
Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
description 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.
format Article
author Ng, Teng Yong
Yeak, S. H.
Liew, Kim Meow
author_facet Ng, Teng Yong
Yeak, S. H.
Liew, Kim Meow
author_sort Ng, Teng Yong
title Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
title_short Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
title_full Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
title_fullStr Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
title_full_unstemmed Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
title_sort coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes
publisher Institute of Physics Publishing
publishDate 2008
url http://eprints.utm.my/id/eprint/12521/
http://dx.doi.org/10.1088/0957-4484/19/05/055702
_version_ 1643645974748332032
score 13.211869

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