Molecular Dynamics of Fatty Acid Interacting with Carbon Nanotube as Selective Device
In this paper we study a system composed by carbon
nanotube (CNT) and bundle of carbon nanotube (BuCNT) interacting
with a specific fatty acid as molecular probe. Full system is
represented by open nanotube (or nanotubes) and the linoleic acid
(LA) relaxing due the interaction with CNT and BuCNT. The LA has
in his form an asymmetric shape with COOH termination provoking
a close BuCNT interaction mainly by van der Waals force field. The
simulations were performed by classical molecular dynamics with
standard parameterizations.
Our results show that these BuCNT and CNT are dynamically
stable and it shows a preferential interaction position with LA
resulting in three features: (i) when the LA is interacting with CNT
and BuCNT (including both termination, CH2 or COOH), the LA is
repelled; (ii) when the LA terminated with CH2 is closer to open
extremity of BuCNT, the LA is also repelled by the interaction
between them; and (iii) when the LA terminated with COOH is
closer to open extremity of BuCNT, the LA is encapsulated by the
BuCNT. These simulations are part of a more extensive work on
searching efficient selective molecular devices and could be useful to
reach this goal.
[1] C. Song, and B. Corry, "Intrinsic Ion Selectivity of Narrow Hydrophobic
Pores," J. Phys. Chem. B, vol.113, pp.7642-7649, May 2009.
[2] L. B. Nie, H. S. Guo, Q. G. He, J. R. Chen, and Y. Q. Miao, "Enhanced
Electrochemical Detection of DNA Hybridization with Carbon Nanotube
Modified Paste Electrode" J. Nanosci .Nanotech. vol. 7, pp.560-564, Feb.
2007.
[3] P. Vichchulada, L. D. Lipscomb, Q. H. Zhang, and M. D. Lay,
"Incorporation of Single-Walled Carbon Nanotubes into Functional
Sensor Applications,"J. Nanosci.Nanotech. vol. 9, pp. 2189-2200, April
2009.
[4] M. Abe, K. Murata, T. Ataka, Y. Ifuku, and K. Matsumoto, "Selective
Protein Sensing Using a Carbon Nanotube Field-Effect Transistor," J.
Nanosci.Nanotech. vol. 9, pp. 1947-1950, March 2009.
[5] Z. Tian, A.-Y. Zhang, L. Ye, M. Wang, and Z.-G. Feng, "Preparation and
evaluation of a linoleic-acid-modified amphiphilic polypeptide copolymer
as a carrier for controlled drug release," Biomed. Mater. vol. 3, pp.
044116 (1-7), Nov. 2008.
[6] G. Arora, and S. I. Sandler, "Nanoporous carbon membranes for
separation of nitrogen and oxygen: Insight from molecular simulations,"
Fluid Phase Equilibria, vol. 259, pp. 3-8, Oct. 2007.
[7] M. Pick, and J. Thomas, World Intelectual Property Organization,
WO/2009/153576 (2009).
[8] S. B. Legoas, V. R. Coluci, S. F. Braga, P. Z. Braga, P. Z. Coura, S. O.
Dantas, and D. S. Galvão, "Molecular-Dynamics Simulations of Carbon
Nanotubes as Gigahertz Oscillators," Phys. Rev. Lett. vol. 90, pp. 55504
(1-4), Feb. 2003.
[9] Forcite force field is available from Accelrys Inc.
(http://www.accelrys.com) as part of Materials Studio program.
[10] V. R. Coluci, N. M. Pugno, S. O. Dantas, D. S. Galvao, and A. Jorio,
"Atomistic simulations of the mechanical properties of `super' carbon
nanotubes," Nanotech. vol. 18, pp. 335702 (1-4), May 2007.
[11] J. Del Nero, and A. M. J. C. Neto, "Carbon Nanotubes as Gun and
Molecular Motor," J. Comput. Theor. Nanosci. vol. 4, pp. 606-610, May
2007.
[12] A. M. J. C. Neto, and J. Del Nero, "Toroidal Carbon Nanotube as
Molecular Motor," J. Comput. Theor. Nanosci. vol. 4, pp. 107-110, Jan.
2007.
[13] J. S. Andrade Jr, D. L. Azevedo, R. Correa Filho, and R. N. Costa Filho,
"Nanopercolation," Nano Lett. vol. 5, pp. 1483-1486, July 2005.
[14] 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/ movies-CNT-LA.rar).
[15] The files cnt10-10-alin-C.avi, cnt10-10-alin-O.avi, cnt8-0-alin-C.avi,
cnt8-0-alin-O.avi, bun10-10-alin-C.avi, bun10-10-alin-O.avi, are the
simulations presented in Figure 1, 2, 3(left), 3(right), 4, and 5,
respectively.
[1] C. Song, and B. Corry, "Intrinsic Ion Selectivity of Narrow Hydrophobic
Pores," J. Phys. Chem. B, vol.113, pp.7642-7649, May 2009.
[2] L. B. Nie, H. S. Guo, Q. G. He, J. R. Chen, and Y. Q. Miao, "Enhanced
Electrochemical Detection of DNA Hybridization with Carbon Nanotube
Modified Paste Electrode" J. Nanosci .Nanotech. vol. 7, pp.560-564, Feb.
2007.
[3] P. Vichchulada, L. D. Lipscomb, Q. H. Zhang, and M. D. Lay,
"Incorporation of Single-Walled Carbon Nanotubes into Functional
Sensor Applications,"J. Nanosci.Nanotech. vol. 9, pp. 2189-2200, April
2009.
[4] M. Abe, K. Murata, T. Ataka, Y. Ifuku, and K. Matsumoto, "Selective
Protein Sensing Using a Carbon Nanotube Field-Effect Transistor," J.
Nanosci.Nanotech. vol. 9, pp. 1947-1950, March 2009.
[5] Z. Tian, A.-Y. Zhang, L. Ye, M. Wang, and Z.-G. Feng, "Preparation and
evaluation of a linoleic-acid-modified amphiphilic polypeptide copolymer
as a carrier for controlled drug release," Biomed. Mater. vol. 3, pp.
044116 (1-7), Nov. 2008.
[6] G. Arora, and S. I. Sandler, "Nanoporous carbon membranes for
separation of nitrogen and oxygen: Insight from molecular simulations,"
Fluid Phase Equilibria, vol. 259, pp. 3-8, Oct. 2007.
[7] M. Pick, and J. Thomas, World Intelectual Property Organization,
WO/2009/153576 (2009).
[8] S. B. Legoas, V. R. Coluci, S. F. Braga, P. Z. Braga, P. Z. Coura, S. O.
Dantas, and D. S. Galvão, "Molecular-Dynamics Simulations of Carbon
Nanotubes as Gigahertz Oscillators," Phys. Rev. Lett. vol. 90, pp. 55504
(1-4), Feb. 2003.
[9] Forcite force field is available from Accelrys Inc.
(http://www.accelrys.com) as part of Materials Studio program.
[10] V. R. Coluci, N. M. Pugno, S. O. Dantas, D. S. Galvao, and A. Jorio,
"Atomistic simulations of the mechanical properties of `super' carbon
nanotubes," Nanotech. vol. 18, pp. 335702 (1-4), May 2007.
[11] J. Del Nero, and A. M. J. C. Neto, "Carbon Nanotubes as Gun and
Molecular Motor," J. Comput. Theor. Nanosci. vol. 4, pp. 606-610, May
2007.
[12] A. M. J. C. Neto, and J. Del Nero, "Toroidal Carbon Nanotube as
Molecular Motor," J. Comput. Theor. Nanosci. vol. 4, pp. 107-110, Jan.
2007.
[13] J. S. Andrade Jr, D. L. Azevedo, R. Correa Filho, and R. N. Costa Filho,
"Nanopercolation," Nano Lett. vol. 5, pp. 1483-1486, July 2005.
[14] 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/ movies-CNT-LA.rar).
[15] The files cnt10-10-alin-C.avi, cnt10-10-alin-O.avi, cnt8-0-alin-C.avi,
cnt8-0-alin-O.avi, bun10-10-alin-C.avi, bun10-10-alin-O.avi, are the
simulations presented in Figure 1, 2, 3(left), 3(right), 4, and 5,
respectively.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:52165", author = "David L. Azevedo and Jordan Del Nero", title = "Molecular Dynamics of Fatty Acid Interacting with Carbon Nanotube as Selective Device", abstract = "In this paper we study a system composed by carbon
nanotube (CNT) and bundle of carbon nanotube (BuCNT) interacting
with a specific fatty acid as molecular probe. Full system is
represented by open nanotube (or nanotubes) and the linoleic acid
(LA) relaxing due the interaction with CNT and BuCNT. The LA has
in his form an asymmetric shape with COOH termination provoking
a close BuCNT interaction mainly by van der Waals force field. The
simulations were performed by classical molecular dynamics with
standard parameterizations.
Our results show that these BuCNT and CNT are dynamically
stable and it shows a preferential interaction position with LA
resulting in three features: (i) when the LA is interacting with CNT
and BuCNT (including both termination, CH2 or COOH), the LA is
repelled; (ii) when the LA terminated with CH2 is closer to open
extremity of BuCNT, the LA is also repelled by the interaction
between them; and (iii) when the LA terminated with COOH is
closer to open extremity of BuCNT, the LA is encapsulated by the
BuCNT. These simulations are part of a more extensive work on
searching efficient selective molecular devices and could be useful to
reach this goal.", keywords = "Carbon Nanotube, Linoleic Acid, MolecularDynamics.", volume = "4", number = "8", pages = "457-4", }