Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement
Authors:
Shao, Q; Lu, LH; Lu, XH; Wei, MJ; Zhu, YD; Shen, WF
Author Full Names:
Shao Qing; Lue Ling-Hong; Lu Xiao-Hua; Wei Ming-Jie; Zhu Yu-Dan; Shen Wen-Feng
Source:
ACTA PHYSICO-CHIMICA SINICA 25 (3): 583-589 MAR 2009
Language:
Chinese
Document Type:
Article
Author Keywords:
Carbon nanotube; Ionic hydration; Confined fluid; Molecular simulation
KeyWords Plus:
CARBON NANOTUBES; STATIC PROPERTIES; IONIC HYDRATION; WATER; DYNAMICS; TRANSPORT; TEMPERATURE; POTENTIALS; DIAMETER; CHANNELS
Abstract:
A series of molecular dynamics simulations were performed to investigate the effect of carbon nanotube diameter on the hydration structure of five different solutes (K+, Mg2+, Cl-, K- and K-0) inside carbon nanotubes (CNTs). Simulation results reveal different hydration processes for monocharge, bicharge, and neutral solutes in CNTs. Coordination numbers of monocharge solutes decrease significantly only inside narrow CNTs with diameters less than 0.73 nm. The coordination number of neutral solute is, however, sensitive to the CNT diameter and decrease monotonically as CNT diameters decrease in all the CNTs used in this work. Only the positive monocharge solute has the order of its coordination shell structure vary considerably with a change in CNT diameter. The shells of the other solutes appear to be bulk like in all the CNTs used in this work. The shell order of K+ decreases as CNT diameter decreases for diameters larger than 1.0 nm, and increases as CNT diameter decreases!
for diameters less than 1.0 nm. Inside the two narrow CNTs with diameters of 0.6 and 0.73 nm, the shell order of K+ is even higher than that found in bulk solution. The hydration of bicharge solute is found to be identical to that in bulk solution in all the CNTs used in this work, even in the narrow CNT with a diameter of 0.6 nm.
Reprint Address:
Lu, XH, Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China.
Research Institution addresses:
[Shao Qing; Lue Ling-Hong; Lu Xiao-Hua; Wei Ming-Jie; Zhu Yu-Dan] Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China; [Shen Wen-Feng] Shanghai Univ, Coll Comp Engn & Sci, Shanghai 200070, Peoples R China
E-mail Address:
xhlu@njut.edu.cn
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Cited Reference Count:
41
Times Cited:
0
Publisher:
PEKING UNIV PRESS; PEKING UNIV, CHEMISTRY BUILDING, BEIJING 100871, PEOPLES R CHINA
Subject Category:
Chemistry, Physical
ISSN:
1000-6818
IDS Number:
422IX
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