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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| Format: | Article |
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Institute of Physics Publishing
2008
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| _version_ | 1796855092242022400 |
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| 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 |
| collection | ePrints |
| 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. |
| first_indexed | 2024-03-05T18:23:33Z |
| format | Article |
| id | utm.eprints-12521 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T18:23:33Z |
| publishDate | 2008 |
| publisher | Institute of Physics Publishing |
| record_format | dspace |
| spelling | utm.eprints-125212017-10-25T03:54:56Z http://eprints.utm.my/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 |
| 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 |
| title | 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_short | 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 |
| topic | TJ Mechanical engineering and machinery |
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