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Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented. The simulated results indicate that there is a close relationship between the minor axis of deformed carbon nanotubes and the variety, density as well as the position of functional groups. The critical minor axis of different diameter carbon nanotubes exists, and the carbon nanotube whose minor axis is less than the critical minor axis owns the selectivity of chlorine and sodium ions. Meanwhile, compared with intrinsic carbon nanotubes, the deformed nanotubes do not obviously reduce the permeation of water. The analysis of the potential of mean force reveals that the selectivity and the permeation of ions come from the pass potential barrier of carbon nanotubes with various minor axises. Furthermore, our observations of modifying functional groups may have significance for controlling the minor axis and improving the selectivity and permeation of ions in real manufacture of some large nanotubes.
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Keywords:
- carbon nanotube /
- group modification /
- ion selectivity /
- desalination
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[27] Sun H 1998 J. Phys. Chem. B 102 7338
[28] Chang Y W, Aluru N R 2009 Chemical Physics Lett. 478 185
[29] Alexiadis A, Kassinos S 2008 Mol. Simul. 34 671
[30] Thomas J A, McGaughy A J H 2009 Phys. Rev. Lett. 102 184502
[31] Liu H M, Murad S 2006 J. Chem. Phys. 125 084713
[32] Park J H, Sinnott S B Aluru N R 2006 Nanotechnology 17 895
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[1] Hummer G, Rasiah J C, Nowortya J 2001 Nature 414 188
[2] Kalra A, Garde S, Hummer G 2003 Proc. Natl. Acad. Sci. 100 10175
[3] Kolesnikov A I, Zanotti J M, Loong C K 2004 Phys. Rev. Lett. 93 035503
[4] Cambre S, Schoeters B, Luyckx S, Goovaerts E, Wenseleers W 2010 Phys. Rev. Lett 104 207401
[5] Qin X C, Yuan Q Z, Zhao Y P, Xie S B, Liu Z F 2011 Nano. Lett. 11 2173
[6] Hinds B J, Chopra N, Rantell T, Andrews R, Gavalas V, Bachas L G 2003 Science 303 62
[7] Holt J K, Noy A, Huser T, Eaglesham D, Bakajin O 2004 Nano. Lett. 2 2245
[8] Majumder M, Chopra N, Andrews R, Hinds B J 2005 Nature 438 44
[9] Falk K, Sedlmeier F, Joly L, Netz R R, Bocquet L 2010 Nano. Lett. 10 4067
[10] Joseph S, Aluru N R 2008 Nano. Lett. 8 452458
[11] Jia Y X, Li H L, Wang M, Wu L Y,Hu Y D 2010 Separation and Purification Technology 75 55
[12] Sun Y J, Guo H X 2010 Nano 5 351
[13] Duan W H, Wang Q 2010 Nano 4 2338
[14] Corry B 2008 J. Phys. Chem. B 112 7642
[15] Leung K, Rempe S B 2009 J Compu. Theor Nano. Sci. 6 1948
[16] Yuan Q Z, Zhao Y P 2009 JACS 131 6374
[17] Fornasiero F, Park H G, Holt J K, Stadermann M, Grigoropoulos C P, Noy A, Bakajin O 2008 Pnas 105 17250
[18] Goldsmith J, Martens C C 2010 J. Phys. Chem. Lett. 1 528
[19] Gong X J, Li J C, Xu K, Wang J F, Yang H 2010 J. Am. Chem. Soc 132 1873
[20] Corry B 2011 Energy Environ Sci. 4 751166
[21] Chen Q W, Meng L Y, Li Q K, Wang D, Guo W, Shuai Z G, Jiang L 2011 Small x 1---7
[22] Dimitrakakis G K, Tylianakis E, Froudakis G E 2008 Nano Lett 8 3
[23] Zhu F Q, Tajkhorshid E, Schulten K 2002 Biophys. J. 83 154
[24] Hilder T A, Gordon D, Chung S H 2009 Small 19 2183
[25] Beu T A 2010 J. Chem. Phys. 132 164513
[26] Chen L J, Lu Z Y 2005 J. Chem. Phys. 122 104907
[27] Sun H 1998 J. Phys. Chem. B 102 7338
[28] Chang Y W, Aluru N R 2009 Chemical Physics Lett. 478 185
[29] Alexiadis A, Kassinos S 2008 Mol. Simul. 34 671
[30] Thomas J A, McGaughy A J H 2009 Phys. Rev. Lett. 102 184502
[31] Liu H M, Murad S 2006 J. Chem. Phys. 125 084713
[32] Park J H, Sinnott S B Aluru N R 2006 Nanotechnology 17 895
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