Cited Article: Sokhan VP. Fluid flow in nanopores: Accurate boundary conditions for carbon nanotubes
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Title:
Molecular dynamics simulations of ion transport through carbon nanotubes. I. Influence of geometry, ion specificity, and many-body interactions
Authors:
Beu, TA
Author Full Names:
Beu, Titus A.
Source:
JOURNAL OF CHEMICAL PHYSICS 132 (16): Art. No. 164513 APR 28 2010
Language:
English
Document Type:
Article
KeyWords Plus:
LIQUID WATER; POTENTIAL FUNCTIONS; POLARIZABLE WATER; MASS-TRANSPORT; FLUID-FLOW; MEMBRANES; NANOPORES; CHANNEL; MODEL; IMBIBITION
Abstract:
Extensive molecular dynamics simulations of the flow of aqueous NaCl and NaI solutions through carbon nanotubes are presented, evidencing the dependence of diverse transport features on the solute specificity, the nanotube geometry, and the various atomic models employed, including polarizability. The simulated properties are in agreement with published results, indicating that ion translocation sets in only for nanotubes with chiralities higher than (7,7), and extend the explanation of the mechanisms governing ion transport to larger chiralities. The interpretation of the various dynamic quantities is developed in close connection with the structural details of the solution and the energy barriers the solute components have to overcome. Also, the role and relevance of water and ion polarizabilities are discussed in detail. (C) 2010 American Institute of Physics. [doi:10.1063/1.3387972]
Reprint Address:
Beu, TA, Univ Babes Bolyai, Fac Phys, Cluj Napoca 400084, Romania.
Research Institution addresses:
Univ Babes Bolyai, Fac Phys, Cluj Napoca 400084, Romania
E-mail Address:
titus.beu@phys.ubbcluj.ro
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Cited Reference Count:
40
Times Cited:
0
Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Subject Category:
Physics, Atomic, Molecular & Chemical
ISSN:
0021-9606
DOI:
10.1063/1.3387972
IDS Number:
590QG
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