Cited Article: Hanasaki I. Flow structure of water in carbon nanotubes: Poiseuille type or plug-like?
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Title:
Molecular Dynamics Simulation of Salt Rejection in Model Surface-Modified Nanopores
Authors:
Goldsmith, J; Martens, CC
Author Full Names:
Goldsmith, Jacob; Martens, Craig C.
Source:
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1 (2): 528-535 JAN 21 2010
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBE MEMBRANES; WATER PERMEATION; BROWNIAN MOTORS; TRANSPORT; CHANNEL; FUNCTIONALIZATION; NANOFILTRATION; AQUAPORIN-1; ENERGETICS; MECHANISM
Abstract:
This Letter describes molecular dynamics simulations of pressure induced flow of water and aqueous salt solutions through model nanopores. The systems studied are comprised of (n,n) carbon nanotubes (CNT) that span a membrane constructed of parallel graphene walls separating two solutions reserviors. We emply this system as an idealized model of surface modified nanoporous membranes and thus, both native hydrophobic CNT and nanotubes with artificial surface partial charge patterns are considered. The dependence of the fluxes of water and ions on the nanopore size, nanopore charge patterns, and pressure difference are explored using nonequilibrium molecular dynamics simulation. We demonstrate size-and structure-dependent salt rejection and show evidence of salt flux rectification for our asymmetric nanopore model.
Reprint Address:
Martens, CC, Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
Research Institution addresses:
[Goldsmith, Jacob; Martens, Craig C.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
E-mail Address:
cmartens@uci.edu
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Cited Reference Count:
43
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
ISSN:
1948-7185
DOI:
10.1021/jz900173w
IDS Number:
588BC
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