Molecular dynamics of carbon nanotube bundles as molecular sieves

Journal of Nanoscience and Nanotechnology

Volumn 11, Issue 6, 2011, Pages 4934-4937

  Leal, José Fernando P ^a   Azevedo, David L ^b   Del Nero, Jordan ^a,c  

^a FEDERAL UNIVERSITY OF PARÁ   (Brazil)

^b FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

^c INSTITUTO NACIONAL DE METROLOGIA   (Brazil)

Author keywords

Bundles; Carbon nanotube; Hartree fock; Molecular dynamics; Oleic acid

Indexed keywords

BUNDLES; CARBON NANOTUBE BUNDLE; CLASSICAL MOLECULAR DYNAMICS; FORCE FIELDS; HARTREE-FOCK; HARTREE-FOCK SIMULATION; PARAMETERIZATIONS; PREFERENTIAL INTERACTION; VAN DER WAALS;

CARBON NANOTUBES; MOLECULAR PHYSICS; MOLECULAR SIEVES; OLEIC ACID; QUANTUM THEORY; UNSATURATED FATTY ACIDS; VAN DER WAALS FORCES;

MOLECULAR DYNAMICS;

CARBON NANOTUBE; OLEIC ACID;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; THERMODYNAMICS;

MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON; OLEIC ACID; THERMODYNAMICS;

EID: 80051745496     PISSN: 15334880     EISSN: 15334899     Source Type: Journal    
DOI: 10.1166/jnn.2011.4141     Document Type: Conference Paper

References (23)

1. C. Song and B. Corry, J. Phys. Chem. B 113, 7642 (2009
2. L. B. Nie, H. S. Guo, Q. G. He, J. R. Chen, and Y. Q. Miao, J. Nanosci. Nanotechnol. 7, 560 (2007
3. P. Vichchulada, L. D. Lipscomb, Q. H. Zhang, and M. D. Lay, J. Nanosci. Nanotechnol. 9, 2189 (2009
4. M. Abe, K. Murata, T. Ataka, Y. Ifuku, and K. Matsumoto, J. Nanosci. Nanotechnol. 9, 1947 (2009
5. D. Subashini and A. Pandurangan, Catal. Commun. 8, 1665 (2007
6. G. Arora and S. I. Sandler, Fluid Phase Equilibria 259, 3 (2007
7. J. Philip, P. D. Shima, and B. Raj, Nanotechnology 19, 305706 (2008
8. S. Abraham and S. S. Narine, J. Nanosci. Nanotechnol. 9, 6326 (2009
9. S. B. Legoas, V. R. Coluci, S. F. Braga, P. Z. Braga, P. Z. Coura, S. O. Dantas, and D. S. Galvão, Phys. Rev. Lett. 90, 55504 (2003
10. Forcite Force Field is Available from Accelrys Inc. (http://www.accelrys. com) as part of Materials Studio program.
11. V. R. Coluci, N. M. Pugno, S. O. Dantas, D. S. Galvao, and A. Jorio, Nanotechnology 18, 335702 (2007
12. J. Del Nero and A. M. J. C. Neto, J. Comput. Theor. Nanosci. 4, 606 (2007
13. A. M. J. C. Neto and J. Del Nero, J. Comput. Theor. Nanosci. 4, 107 (2007
14. J. S. Andrade, Jr., D. L. Azevedo, R. Correa Filho, and R. N. C. Filho, Nano Lett. 5, 1483 (2005
15. J. D. Head and M. C. Zerner, Chem. Phys. Lett. 131, 359 (1986
16. A. D. Bacon and M. C. Zerner, Theoret. Chim. Acta 53, 21 (1979
17. K. Nishimoto and N. Mataga, Z. Phys. Chem. (Neue Folge) 12, 335 (1957
18. K. Nishimoto and L. S. Forster, Theor. Chim. Acta 3, 407 (1965
19. K. Nishimoto and L. S. Forster, Theor. Chim. Acta 4, 155 (1966
20. See at the Following Homepage for Snapshot Movies, in AVI format, of simulations discussed in this work. The zipped file is reachable at (http://www.ufpa.br/jordan/n-entrou-C-bun-10-10.rar) for the case where the OA is reppeled by BuCNT.
21. See at the following homepage for snapshot movies, in AVI format, of simulations discussed in this work. For the case where BuCNT encapsulates the OA. The zipped files are reachable at http://www.ufpa.br/jordan/entrou-O-bun-10- 10.rar for lateral view and a frontal view of same simulation can be found at http://www.ufpa.br/jordan/vista-frontal-entrou-O-bun-10-10.rar
22. D. B. Lima and J. Del Nero, J. Comput. Theor. Nanosci. 5, 1445 (2008
23. M. A. L. Reis, A. Saraiva-Souza, and J. Del Nero, J. Comput. Theor. Nanosci. 6, 101 (2009).