Detailed investigation on single water molecule entering carbon nanotubes

doi:10.1007/s10483-012-1622-8

摘要/Abstract

摘要： The behavior of a water molecule entering carbon nanotubes (CNTs) is stud- ied. The Lennard-Jones potential function together with the continuum approximation is used to obtain the van der Waals interaction between a single-walled CNT (SWCNT) and a single water molecule. Three orientations are chosen for the water molecule as the center of mass is on the axis of nanotube. Extensive studies on the variations of force, energy, and velocity distributions are performed by varying the nanotube radius and the orientations of the water molecule. The force and energy distributions are validated by those obtained from molecular dynamics (MD) simulations. The acceptance radius of the nanotube for sucking the water molecule inside is derived, in which the limit of the radius is specified so that the nanotube is favorable to absorb the water molecule. The velocities of a single water molecule entering CNTs are calculated and the maximum entrance and the interior velocity for different orientations are assigned and compared.

关键词: single-walled carbon nanotube (SWCNT), single water molecule, Lennard-Jones potential, force, energy and velocity distributions, acceptance radius, analytical mechanics, nonholonomic constraints, noninertial reference frame, integral theory

Abstract: The behavior of a water molecule entering carbon nanotubes (CNTs) is stud- ied. The Lennard-Jones potential function together with the continuum approximation is used to obtain the van der Waals interaction between a single-walled CNT (SWCNT) and a single water molecule. Three orientations are chosen for the water molecule as the center of mass is on the axis of nanotube. Extensive studies on the variations of force, energy, and velocity distributions are performed by varying the nanotube radius and the orientations of the water molecule. The force and energy distributions are validated by those obtained from molecular dynamics (MD) simulations. The acceptance radius of the nanotube for sucking the water molecule inside is derived, in which the limit of the radius is specified so that the nanotube is favorable to absorb the water molecule. The velocities of a single water molecule entering CNTs are calculated and the maximum entrance and the interior velocity for different orientations are assigned and compared.

Key words: single-walled carbon nanotube (SWCNT), single water molecule, Lennard-Jones potential, force, energy and velocity distributions, acceptance radius, noninertial reference frame, integral theory, analytical mechanics, nonholonomic constraints

中图分类号:

O352

R. ANSARI;E. KAZEMI. Detailed investigation on single water molecule entering carbon nanotubes[J]. Applied Mathematics and Mechanics (English Edition), 2012, 33(10): 1287-1300.

参考文献

[1] Iijima, S. Helical microtubules of graphite carbon. nature, 354, 56-58 (1991)
[2] Mitchell, D. T., Lee, S. B., Trofin, L., Li, N. C., Nevanen, T. K., Soderlund, H., and Martin, C. R.Smart nanotubes for bioseparations and biocatalysis. J. Am. Chem. Soc., 124(40), 11864-11865(2002)
[3] Kohli, P., Wirtz, M., and Martin, C. R. Nanotube membrane based biosensors. Electroanalysis,16(1-2), 9-18 (2004)
[4] Lee, S. M. and Lee, Y. H. A hydrogen storage mechanism in single-walled carbon nanotubes. Appl.Phys. Lett., 76(20), 2877-2879 (2000)
[5] Muthukumar, M. Polymer translocation through a hole. Chem. Phys., 111(22), 10371-10374(1999)
[6] Chen, H. B., Johnson, J. K., and Sholl, D. S. Transport diffusion of gases is rapid in flexiblecarbon nanotubes. J. Phys. Chem. B, 110(5), 1971-1975 (2006)
[7] Holt, J. K., Park, H. G., Wang, Y. M., Stadermann, M., Artyukhin, A. B., Grigoropoulos, C.P., Noy, A., and Bakajin, O. Fast mass transport through sub-2-nanometer carbon nanotubes.Science, 312(5776), 1034-1037 (2006)
[8] Majumder, M., Chopra, N., Andrews, R., and Hinds, B. J. Nanoscale hydrodynamics: enhancedflow in carbon nanotubes. nature, 438, 44 (2005)
[9] Hummer, G., Rasaiah, J. C., and Noworyta, J.Water conduction through the hydrophobic channelof a carbon nanotube. nature, 414, 188-190 (2001)
[10] De Groot, B. L. and Grubmuller, H. Water permeation a cross biological membranes: mechanismand dynamics of aquaporin-1 and GlpF. Science, 294(5550), 2353-2357 (2001)
[11] Tajkhorshid, E., Nollert, P., Jensen, M. O., Miercke, L. J. W., O’Connell, J., Stroud, R. M., andSchulten, K. Control of the selectivity of the aquaporin water channel family by global orientationaltuning. Science, 296(5567), 525-530 (2002)
[12] Murata, K., Mitsuoka, K., Hirai, T., Walz, T., Agre, P., Heymann, J. B., Engel, A., and Fujiyoshi,Y. Structural determinants of water permeation through aquaporin-1. nature, 407, 599-605 (2000)
[13] Majumder, M., Chopra, N., Andrews, R., and Hinds, B. J. Nanoscale hydrodynamics: enhancedflow in carbon nanotubes. nature, 438(44), 930 (2005)
[14] Wan, R. Z., Li, J. Y., Lu, H. J., and Fang, H. P. Controllable water channel gating of nanometerdimensions. J. Am. Chem. Soc., 127, 7166 (2005)
[15] Fang, H. P., Wan, R. Z., Gong, X. J., Lu, H. J., and Li, S. Y. Dynamics of single-file waterchains inside nanoscale channels: physics, biological significance and applications. J. Phys. D:Appl. Phys., 41(10), 103002 (2008)
[16] Sansom, M. S. P. and Biggin, P. C. Water at the nanoscale. nature, 414(8), 156-157 (2001)
[17] Gong, X. J., Li, J. Y., He, Z., Wan, R. Z., Lu, H. J., Wang, S., and Fang, H. P. Enhancementof water permeation across a nanochannel by the structure outside the channel. Phys. Rev. Lett.,101(25), 257801 (2008)
[18] Cambré, S., Schoeters, B., Luyckx, S., Goovaerts, E., and Wenseleers, W. Experimental obser-vation of single-file water filling of thin SWCNT down to chiral index (5,3). Phys. Rev. Lett.,104(20), 207401 (2010)
[19] Qi, W. P., Tu, Y. S., Wan, R. Z., and Fang, H. P. Orientations of special water dipoles thataccelerate water molecules exiting from carbon nanotube. Appl. Math. Mech. -Engl. Ed., 32(9),1101-1108 (2011) DOI 10.1007/s10483-011-1484-x
[20] Zuo, G., Shen, R., Ma, S., and Guo, W. Transport properties of single-file water molecules insidea carbon nanotube biomimicking water channel. ACS Nano, 4(1), 205-210 (2010)
[21] Wang, L., Zhao, J., Li, F., Fang, H., and Lu, J. P. First-principles study of water chains encapsu-lated in SWCNT. J. Phys. Chem. C, 113, 5368-5375 (2009)
[22] Hilder, T. A. and Hill, J. M. Maximum velocity for a single water molecule entering a carbonnanotube. J. Nanosci. Nanotech., 9(2), 1403-1407 (2009)
[23] Hilder, T. A. and Hill, J. M. Continuous versus discrete for interacting carbon nanostructures. J.Phys. A: Math. Theor., 40(14), 3851-3868 (2007)
[24] Tersoff, J. New empirical approach for the structure and energy of covalent systems. Phys. Rev.B, 37, 6991-7000 (1988)
[25] Brenner, D. W. Empirical potential for hydrocarbons for use in simulating the chemical vaporde-position of diamond films. Phys. Rev. B, 42, 9458-9471 (1990)
[26] Allen, M. P. and Tildesley, D. J. Computer Simulation of Liquids, Oxford Science Publications,New York (1986)
[27] Hoover, W. G. Canonical dynamics: phase-space distributions. Phys. Rev. A, 31(3), 1695-1697(1985)
[28] Cox, B. J., Thamwattana, N., and Hill, J. M. Mechanics of atoms and fullerenes in single-walledcarbon nanotubes, I. acceptance and suction energies. Proc. R. Soc. A, 463, 461-477 (2007)