Water and Ion Permeation through Electrically Charged Nanopore
ZENG Li1,2, ZUO Guang-Hong3, GONG Xiao-Jing1,2, LU Hang-Jun1,2, WANG Chun-Lei1,2, WU Ke-Fei1,2, WAN Rong-Zheng 1,4
1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, PO Box 800-204, Shanghai 2018002Graduate School of the Chinese Academy of Sciences, Beijing 1000803T-Life Research Center, Department of Physics, Fudan University, Shanghai 2004334Theoretical Physics Center for Science Facilities (TPCSF),Chinese Academy of Sciences, Beijing 100049
Water and Ion Permeation through Electrically Charged Nanopore
1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, PO Box 800-204, Shanghai 2018002Graduate School of the Chinese Academy of Sciences, Beijing 1000803T-Life Research Center, Department of Physics, Fudan University, Shanghai 2004334Theoretical Physics Center for Science Facilities (TPCSF),Chinese Academy of Sciences, Beijing 100049
摘要The behaviour of water and small solutes in confined geometries is important to a variety of chemical and nanofluidic applications. Here we investigate the permeation and distribution of water and ions in electrically charged carbon cylindrical nanopore during the osmotic process using molecular dynamics simulations. In the simulations, charges are distributed uniformly on the pores with diameter of 0.9nm. For nanopores with no charge or a low charge, ions are difficult to enter. With the increasing of charge densities on the pores, ions will appear inside the nanopores because of the large electronic forces between the ions and the charged pores. Different ion entries induce varying effects on osmotic water flow. Our simulations reveal that the osmotic water can flow through the negatively charged pore occupied by K+ ions, while water flux through the positively charged pores will be disrupted by Cl- ions inside the pores. This may be explained by the different radial distributions of K+ ions and Cl- ions inside the charged nanopores.
Abstract：The behaviour of water and small solutes in confined geometries is important to a variety of chemical and nanofluidic applications. Here we investigate the permeation and distribution of water and ions in electrically charged carbon cylindrical nanopore during the osmotic process using molecular dynamics simulations. In the simulations, charges are distributed uniformly on the pores with diameter of 0.9nm. For nanopores with no charge or a low charge, ions are difficult to enter. With the increasing of charge densities on the pores, ions will appear inside the nanopores because of the large electronic forces between the ions and the charged pores. Different ion entries induce varying effects on osmotic water flow. Our simulations reveal that the osmotic water can flow through the negatively charged pore occupied by K+ ions, while water flux through the positively charged pores will be disrupted by Cl- ions inside the pores. This may be explained by the different radial distributions of K+ ions and Cl- ions inside the charged nanopores.
ZENG Li;ZUO Guang-Hong;GONG Xiao-Jing;LU Hang-Jun;WANGChun-Lei;WU Ke-Fei;WAN Rong-Zheng;. Water and Ion Permeation through Electrically Charged Nanopore[J]. 中国物理快报, 2008, 25(4): 1486-1489.
ZENG Li, ZUO Guang-Hong, GONG Xiao-Jing, LU Hang-Jun, WANGChun-Lei, WU Ke-Fei, WAN Rong-Zheng,. Water and Ion Permeation through Electrically Charged Nanopore. Chin. Phys. Lett., 2008, 25(4): 1486-1489.
[1] Holt J et al 2006 Science 312 1034 [2] Sholl D and Johnson J 2006 Science 312 1003 [3] Hummer G et al 2001 Nature 414 188 [4] Beckstein O and Sansom M 2004 Physical Biology 1 42 [5] Aqvist J and Luzhkov V 2000 Nature 404 881 [6] Murata K et al 2000 Nature 407 599 [7] Miyazawa A et al 2003 Nature 423 949 [8] Sui H et al 2001 Nature 414 872 [9] Miller S et al 2001 J. Am. Chem. Soc 123 12335 [10] Miller S and Martin C 2004 J. Am. Chem. Soc 126 6226 [11] Qiao R and Aluru N R 2005 Colloids and Surfaces A:Physicochemical and Engineering Aspects 267 103 [12] Petsev D N et al 2006 J. Colloid Interface Sci. 294 492 [13] Kuo T C et al 2001 Langmuir 17 6298 [14] Paula J K K S et al 1998 Langmuir 14 2884 [15] Majumder M et al 2005 J. Am. Chem. Soc. 1279062 [16] Li J, Gong X, Lu H, Li D, Fang H and Zhou R 2007 Proc. Natl. Academy of Sci. U.S.A. 104 3687 [17] Wan R et al 2005 J. Am. Chem. Soc. 127 7166 [18] Gong X et al 2007 Nature Nanotechnol. 2 709 [19] Daiguji H et al 2004 Nano. Lett. 4 137 [20] Liu H et al 2006 J. Chem. Phys. 125 084713 [21] Dzubiella J et al 2005 J. Chem. Phys. 122234706 [22] Banerjee S et al 2007 Chem. Phys. Lett. 434292 [23] Sumikama T et al 2006 J. Phys. Chem. B 11020671 [24] Huang B et al 2005 J. Chem. Phys. 122 084708 [25] Berendsen H et al 1987 J. Phys. Chem. 91 6269 [26] Koneshan S et al 1998 J. Phys. Chem. B 1024193 [27] Werder T et al 2003 J. Phys. Chem. B 107 1345 [28] Spole DVan der, Lindahl E, Hess B et al 2004 Gromacs-3.2.1 (Department of Biophysical Chemistry, University ofGroningen) [29] Darden T et al 1993 J. Chem. Phys. 98 10089 [30] Raghunathan A V et al 2006 Appl. Phys. Lett. 89 064107 [31] Kalra A, Garde S and Hummer G 2003 Proceedings ofthe National Academy of Sciences 100 10175 [32] Peter C and Hummer G 2005 Biophysical Journal 89 2222 [33] Mao Z, Garg A and Sinnott S 1999 Nanotechnology 10 273 [34] Raghunathan A V abd Alurua N R 2006 Phys. Rev.Lett. 97 024501 [35] Yang L and Garde S 2007 J. Chem. Phys. 126084706 [36] Park J H, Sinnott S B and Aluru N R 2006 Nanotechnology 17 895
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