QI Wen-peng, TU Yu-song, WAN Rong-zheng, FANG Hai-ping. Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations[J]. Applied Mathematics and Mechanics, 2011, 32(9): 1030-1036. doi: 10.3879/j.issn.1000-0887.2011.09.002
Citation: QI Wen-peng, TU Yu-song, WAN Rong-zheng, FANG Hai-ping. Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations[J]. Applied Mathematics and Mechanics, 2011, 32(9): 1030-1036. doi: 10.3879/j.issn.1000-0887.2011.09.002

Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations

doi: 10.3879/j.issn.1000-0887.2011.09.002
  • Received Date: 2011-04-29
  • Rev Recd Date: 2011-05-24
  • Publish Date: 2011-09-15
  • One-dimensional ordered water molecules entering and exiting a carbon nanotube with appropriate radius were studied by molecular dynamics simulations.It was found that a water molecule near the nanotube end was more likely to be expelled from the nanotube if its dipole was almost aligned perpendicular to the nanotube axis.The key to this observation is that those water molecules are closer to the wall of nanotube away from the equilibrium position of Lennar-Jones potential,so that the interaction energy for those water molecules is relatively high.There are two particular structures of the perpendicular water depending on the dipole direction of the adjacent water molecule in the nanotube.Although the probabilities of these structures are quite small,their contributions to the net flux across the nanotube end are approximately equal to the predominant structures.The findings show the possibility of controlling the water flow by regulating the dipole directions of water molecules inside the nanochannels.
  • loading
  • [1]
    Pan Z W, Xie S S, Chang B H, Wang C Y, Lu L, Liu W, Zhou M Y, Li W Z. Very long carbon nanotubes[J]. Nature, 1998, 394(6694): 631-632. doi: 10.1038/29206
    [2]
    Hummer G, Rasaiah J C, Noworyta J P. Water conduction through the hydrophobic channel of a carbon nanotube[J]. Nature, 2001, 414(6860): 188-190. doi: 10.1038/35102535
    [3]
    Cambre S, Schoeters B, Luyckx S, Goovaerts E, Wenseleers W. Experimental observation of single-file water filling of thin single-wall carbon nanotubes down to chiral index (5,3)[J]. Physical Review Letters, 2010, 104(20): 207401. doi: 10.1103/PhysRevLett.104.207401
    [4]
    Fang H P, Wan R Z, Gong X J, Lu H J, Li S Y. Dynamics of single-file water chains inside nanoscale channels: physics, biological significance and applications[J]. Journal of Physics D—Applied Physics, 2008, 41(10): 16.
    [5]
    Wan R Z, Fang H P. Water transportation across narrow channel of nanometer dimension[J]. Solid State Communications, 2010, 150(21/22): 968-975. doi: 10.1016/j.ssc.2010.01.016
    [6]
    de Groot B L, Grubmuller H. Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF[J]. Science, 2001, 294(5550): 2353-2357. doi: 10.1126/science.1062459
    [7]
    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. doi: 10.1126/science.1067778
    [8]
    Wan R Z, Li J Y, Lu H J, Fang H P. Controllable water channel gating of nanometer dimensions[J]. Journal of the American Chemical Society, 2005, 127(19): 7166-7170. doi: 10.1021/ja050044d
    [9]
    Rasaiah J C, Garde S, Hummer G. Water in nonpolar confinement: from nanotubes to proteins and beyond[J]. Annual Review of Physical Chemistry, 2008, 59: 713-740. doi: 10.1146/annurev.physchem.59.032607.093815
    [10]
    Koga K, Gao G T, Tanaka H, Zeng X C. Formation of ordered ice nanotubes inside carbon nanotubes[J]. Nature, 2001, 412(6849): 802-805. doi: 10.1038/35090532
    [11]
    Allen R, Melchionna S, Hansen J P. Intermittent permeation of cylindrical nanopores by water[J]. Physical Review Letters, 2002, 89(17): 175502. doi: 10.1103/PhysRevLett.89.175502
    [12]
    Berezhkovskii A, Hummer G. Single-file transport of water molecules through a carbon nanotube[J]. Physical Review Letters, 2002, 89(6): 064503. doi: 10.1103/PhysRevLett.89.064503
    [13]
    Beckstein O, Sansom M S P. Liquid-vapor oscillations of water in hydrophobic nanopores[J]. Proceedings of the National Academy of Sciences of the United States of America, 2003, 100(12): 7063-7068. doi: 10.1073/pnas.1136844100
    [14]
    Jensen M O, Tajkhorshid E, Schulten K. Electrostatic tuning of permeation and selectivity in aquaporin water channels[J]. Biophysical Journal, 2003, 85(5): 2884-2899. doi: 10.1016/S0006-3495(03)74711-0
    [15]
    Zhu F Q, Tajkhorshid E, Schulten K. Pressure-induced water transport in membrane channels studied by molecular dynamics[J]. Biophysical Journal, 2002, 83(1): 154-160. doi: 10.1016/S0006-3495(02)75157-6
    [16]
    Majumder M, Chopra N, Andrews R, Hinds B J. Nanoscale hydrodynamics—enhanced flow in carbon nanotubes[J]. Nature, 2005, 438(7064): 44. doi: 10.1038/438044a
    [17]
    Li J Y, Gong X J, Lu H J, Li D, Fang H P, Zhou R H. Electrostatic gating of a nanometer water channel[J]. Proceedings of the National Academy of Sciences of the United States of America, 2007, 104(10): 3687-3692. doi: 10.1073/pnas.0604541104
    [18]
    Joseph S, Aluru N R. Why are carbon nanotubes fast transporters of water?[J]. Nano Letters, 2008, 8(2): 452-458. doi: 10.1021/nl072385q
    [19]
    Tu Y S, Xiu P, Wan R Z, Hu J, Zhou R H, Fang H P. Water-mediated signal multiplication with Y-shaped carbon nanotubes[J]. Proceedings of the National Academy of Sciences of the United States of America, 2009, 106(43): 18120-18124. doi: 10.1073/pnas.0902676106
    [20]
    Zhao J O, Huang J Q, Wei F, Zhu J. Mass transportation mechanism in electric-biased carbon nanotubes[J]. Nano Letters, 2010, 10(11): 4309-4315. doi: 10.1021/nl1008713
    [21]
    Bonthuis D J, Horinek D, Bocquet L, Netz R R. Electrohydraulic power conversion in planar nanochannels[J]. Physical Review Letters, 2009, 103(14): 144503. doi: 10.1103/PhysRevLett.103.144503
    [22]
    Waghe A, Rasaiah J C, Hummer G. Filling and emptying kinetics of carbon nanotubes in water[J]. Journal of Chemical Physics, 2002, 117(23): 10789-10795. doi: 10.1063/1.1519861
    [23]
    Wan R Z, Lu H J, Li J Y, Bao J D, Hu J, Fang H P. Concerted orientation induced unidirectional water transport through nanochannels[J]. Physical Chemistry Chemical Physics, 2009, 11(42): 9898-9902.
    [24]
    Gong X J, Li J Y, Lu H J, Wan R Z, Li J C, Hu J, Fang H P. A charge-driven molecular water pump[J]. Nature Nanotechnology, 2007, 2(11): 709-712. doi: 10.1038/nnano.2007.320
    [25]
    Parrinello M, Rahman A. Polymorphic transitions in single-crystals: a new molecular-dynamics method[J]. Journal of Applied Physics, 1981, 52(12): 7182-7190. doi: 10.1063/1.328693
    [26]
    Nose S. A unified formulation of the constant temperature molecular-dynamics methods[J]. Journal of Chemical Physics, 1984, 81(1): 511-519. doi: 10.1063/1.447334
    [27]
    Hoover W G. Canonical dynamics: equilibrium phase-space distributions[J]. Physical Review A, 1985, 31(3): 1695-1697. doi: 10.1103/PhysRevA.31.1695
    [28]
    Hess B, Kutzner C, van der Spoel D, Lindahl E. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation[J]. Journal of Chemical Theory and Computation, 2008, 4(3): 435-447. doi: 10.1021/ct700301q
    [29]
    Jorgensen W L, Chandrasekhar J, Madura J D, Impey R W, Klein M L. Comparison of simple potential functions for simulating liquid water[J]. Journal of Chemical Physics, 1983, 79(2): 926-935. doi: 10.1063/1.445869
    [30]
    Xiu P, Zhou B, Qi W P, Lu H J, Tu Y S, Fang H P. Manipulating biomolecules with aqueous liquids confined within single-walled nanotubes[J].Journal of the American Chemical Society, 2009, 131(8): 2840-2845. doi: 10.1021/ja804586w
    [31]
    Wang C L, Lu H J, Wang Z G, Xiu P, Zhou B, Zuo G H, Wan R Z, Hu J, Fang H P. Stable liquid water droplet on a water monolayer formed at room temperature on ionic model substrates[J]. Physical Review Letters, 2009, 103(13): 4.
  • 加载中

Catalog

    通讯作者: 陈斌, bchen63@163.com
    • 1. 

      沈阳化工大学材料科学与工程学院 沈阳 110142

    1. 本站搜索
    2. 百度学术搜索
    3. 万方数据库搜索
    4. CNKI搜索

    Article Metrics

    Article views (1369) PDF downloads(1126) Cited by()
    Proportional views
    Related

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return