单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布

R·安萨利; E·卡泽米

doi:10.3879/j.issn.1000-0887.2012.10.006

单个水分子与碳纳米管的离散-连续混合模型——水分子进入碳纳米管的条件及其相互作用力、速度和能量分布

doi: 10.3879/j.issn.1000-0887.2012.10.006

归兰大学机械工程系,拉什特 3756,伊朗

详细信息

中图分类号: O357.2
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出版历程
- 收稿日期: 2011-11-28
- 修回日期: 2012-03-27
- 刊出日期: 2012-10-15

Detailed Investigation Into a Single Water Molecule Entering Carbon Nanotubes

R.Ansari,
E.Kazemi

Department of Mechanical Engineering, University of Guilan, P.O.Box 3756, Rasht, Iran

摘要

摘要: 研究水分子进入碳纳米管(CNT)时的物理特性．采用连续模型连同Lennard-Jones势函数，得到单壁面碳纳米管（SWCNT）与单个水分子之间的van der Waals力．水分子选择3种方位进入纳米管，其中水分子质心位于纳米管轴线上．对不同的纳米管半径和水分子进入方位，广泛地研究了相互作用力、能量和速度的分布．用分子动力学（MD）模拟得到的结果，来验证上述得到的相互作用力和能量分布．导出水分子进入纳米管时的可吸入半径，并详细地给出了有利于水分子进入纳米管半径的界限．计算单个水分子进入纳米管的速度，为不同进入方位的水分子，给出最大的入口速度和最大的管内速度．
- 单壁面碳纳米管(SWCNT) /
- 单个水分子 /
- Lennard-Jones势函数 /
- 力 /
- 能量和速度分布 /
- 吸入半径
Abstract: The behavior of a water molecule while entering carbon nanotubes (CNTs) was studied. The LennardJones potential function together with the continuum approximation was used to obtain the van der Waals interaction between a singlewalled carbon nanotube (SWCNT) and a single water molecule. Three orientations were chosen for water molecule as the centre of mass located on the axis of nanotube. Extensive studies on the variations of force, energy and velocity distributions were performed by varying the nanotube radius and the orientations of water molecule. The force and energy distributions were validated by those obtained from molecular dynamics (MD) simulations. The acceptance radius of nanotube for sucking the water molecule inside was derived also specified in which limit of radii, nanotube was favorable to absorb water molecule. The velocities of a single water molecule while entering nanotubes were calculated and maximum entrance and interior velocity for different orientations were assigned.
- single-walled carbon nanotube (SWCNT) /
- single water molecule /
- LennardJones potential /
- force /
- energy and velocity distributions /
- acceptance radius

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参考文献(28)

[1]	Iijima S. Helical microtubules of graphite carbon[J]. Nature, 1991,354:56-58.
[2]	Mitchell D T, Lee S B, Trofin L, Li N C, Nevanen T K,Soderlund H,Martin C R. Smart nanotubes for bioseparations and biocatalysis[J]. J Am Chem Soc,2002, 124(40): 11864-11865.
[3]	Kohli P, Wirtz M, Martin C R. Nanotube membrane based biosensors[J]. Electroanalysis, 2004,16(1/2):9-18.
[4]	Lee S M, Lee Y H. A hydrogen storage mechanism in SWCNTs[J]. Appl Phys Lett, 2000, 76(20): 2877-2879.
[5]	Muthukumar M. Polymer translocation through a hole[J]. Chem Phys, 1999, 111(22):10371-10374.
[6]	Chen H B, Johnson J K, Sholl D S. Transport diffusion of gases is rapid in flexible carbon nanotubes[J]. J Phys Chem B, 2006, 110(5):1971-1975.
[7]	Holt J K, Park H G, Wang Y M, Stadermann M, Artyukhin A B, Grigoropoulos C P, Noy A, Bakajin O. Fast mass transport through sub-2-nanometer carbon nanotubes[J]. Science, 2006, 312(5776):1034-1037.
[8]	Majumder M, Chopra N, Andrews R, Hinds B J. Nanoscale hydrodynamics: enhanced flow in carbon nanotubes[J]. Nature, 2005, 438: 44-44.
[9]	Hummer G, Rasaiah J C, Noworyta J. Water conduction through the hydrophobic channel of a Carbon Nanotube[J]. Nature, 2001, 414: 188-190.
[10]	de Groot B L, Grubmuller H. Water permeation a cross biological membranes: mechanism and dynamics of aquaporin-1 and GlpF[J]. Science, 2001, 294(5550): 2353-2357.
[11]	Tajkhorshid E, Nollert P, Jensen M O, Miercke L J W, O’Connell J, Stroud R M, Schulten K. Control of the selectivity of the aquaporin water channel family by global orientational tuning[J]. Science, 2002, 296(5567): 525-530.
[12]	Murata K, Mitsuoka K, Hirai T, Walz T, Agre P, Heymann J B, Engel A, Fujiyoshi Y. Structural determinants of water permeation through aquaporin-1[J]. Nature, 2000, 407: 599-605.
[13]	Majumder M, Chopra N, Andrews R, Hinds B J. Nanoscale hydrodynamics: enhanced flow in carbon nanotubes[J]. Nature, 2005, 438(44): 930.
[14]	WAN Rong-zheng, LI Jing-yuan, LU Hang-jun, FANG Hai-ping. Controllable water channel gating of nanometer dimensions[J]. J Am Chem Soc, 2005, 127(9): 7166-7170.
[15]	FANG Hai-ping, WAN Rong-zheng, GONG Xiao-jing, LU Hang-jun, LI Song-yan. Dynamics of single-file water chains inside nanoscale channels: physics, biological significance and applications[J]. J Phys D: Appl Phys, 2008, 41(10): 103002.
[16]	Sansom M S P, Biggin Ph C. Water at the nanoscale[J]. Nature, 2001, 414(8): 156-157.
[17]	GONG Xiao-jing, LI Jing-yuan, ZHANG He, WAN Rong-zheng, LU Hang-jun, WANG Shen, FANG Hai-ping. Enhancement of water permeation across a nanochannel by the structure outside the channel[J]. Phys Rev Lett, 2008, 101(25): 257801.
[18]	Cambré S, Schoeters B, Luyckx S, Goovaerts E, Wenseleers W. Experimental observation of single-file water filling of thin SWCNT down to chiral index (5, 3)[J]. Phys Rev Lett, 2010, 104(20): 207401.
[19]	亓文鹏, 涂育松, 万荣正, 方海平.提高水分子流出纳米碳管速度的特殊水分子偶极排布研究[J].应用数学和力学, 2011, 32(9):1030-1036. (QI Wen-peng, TU Yu-song, WAN Rong-zheng, FANG Hai-ping. Orientations of special water dipoles that accelerate water molecules exiting from carbon nanotube[J]. Applied Mathematics and Mechanics(English Edition), 2011, 32(9):1101-1108.)
[20]	Zuo G, Shen R, Ma S, Guo W. Transport properties of single-file water molecules inside a carbon nanotube biomimicking water channel[J]. ACS Nano, 2010, 4(1): 205-210.
[21]	Wang L, Zhao J, Li F, Fang H, Lu J P. First-principles study of water chains encapsulated in SWCNT[J]. J Phys Chem C, 2009, 113: 5368-5375.
[22]	Hilder T A, Hill J M. Maximum velocity for a single water molecule entering a carbon nanotube[J]. J Nanosci Nanotechnol, 2009, 9(2): 1403-1407.
[23]	Hilder T A, Hill J M. Continuous versus discrete for interacting carbon nanostructures[J]. J Phys A: Math Theor, 2007, 40(14): 3851-3868.
[24]	Tersoff J. New empirical approach for the structure and energy of covalent systems[J]. Phys Rev B, 1988, 37: 6991-7000.
[25]	Brenner D W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films[J]. Phys Rev B, 1990, 42: 9458-9471.
[26]	Allen M P, Tildesley D J.Computer Simulation of Liquids[M].New York:Oxford University Press, 1986.
[27]	Hoover W G. Canonical dynamics: phase-space distributions[J]. Phys Rev A, 1985, 31(3): 1695-1697.
[28]	Cox B J, Thamwattana N, Hill J M. Mechanics of atoms and fullerenes in SWCNTs—I: acceptance and suction energies[J]. Proc R Soc A, 2007, 463: 461-477.