Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Confined Polar Mixtures within Cylindrical Nanocavities
Authors:
Rodriguez, J; Elola, MD; Laria, D
Author Full Names:
Rodriguez, Javier; Dolores Elola, M.; Laria, Daniel
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 114 (23): 7900-7908 JUN 17 2010
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; WATER-ACETONITRILE MIXTURES; BINARY-LIQUID MIXTURES; CARBON NANOTUBES; SILICA-NANOCHANNELS; ULTRAFAST DYNAMICS; SOLVATION DYNAMICS; PHASE-SEPARATION; REVERSE MICELLES; SURFACE POLARITY
Abstract:
Using molecular dynamics experiments, we have extended our previous analysis of equimolar mixtures of water and acetonitrile confined between silica walls [J. Phys. Chem. B 2009, 113, 12744] to examine similar solutions trapped within carbon nanotubes and cylindrical silica pores. Two different carbon tube sizes were investigated, (8,8) tubes, with radius R-cnt = 0.55 nm, and (16,16) ones, with R-cnt = 1.1 nm. In the narrowest tubes, we found that the cylindrical cavity is filled exclusively by acetonitrile; as the radius of the tube reaches similar to 1 nm, water begins to get incorporated within the inner cavities. In (16,16) tubes, the analysis of global and local concentration fluctuations shows a net increment of the global acetonitrile concentration; in addition, the aprotic solvent is also the prevailing species at the vicinity of the tube walls. Mixtures confined within silica nanopores of radius similar to 1.5 nm were also investigated. Three pores, differing in the!
effective wall/solvent interactions, were analyzed, (i) a first class, in which dispersive forces prevail (hydrophobic cavities), (ii) a second type, where oxygen sites at the pore walls are transformed into polar silanol groups (hydrophilic cavities), and (iii) finally, an intermediate scenario, in which 60% of the OH groups are replaced by mobile trimethylsilyl groups. Within the different pores, we found clear distinctions between the solvent layers that lie in close contact with the silica substrate and those with more central locations. Dynamical modes of the confined liquid phases were investigated in terms of diffusive and rotational time correlation functions. Compared to bulk results, the characteristic time scales describing different solvent motions exhibit significant increments. In carbon nanotubes, the most prominent modifications operate in the narrower tubes, where translations and rotations become severely hindered. In silica nanopores, the manifestations !
of the overall retardations are more dramatic for solvent spec!
ies lyin
g at the vicinity of trimethylsilyl groups.
Reprint Address:
Laria, D, Comis Nacl Energia Atom, Dept Fis, Ave Libertador 8250, RA-1429 Buenos Aires, DF, Argentina.
Research Institution addresses:
[Rodriguez, Javier; Dolores Elola, M.; Laria, Daniel] Comis Nacl Energia Atom, Dept Fis, RA-1429 Buenos Aires, DF, Argentina; [Rodriguez, Javier] UNSAM, ECyT, RA-1650 San Martin, Buenos Aires, Argentina; [Laria, Daniel] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis & INQUIMAE, RA-1428 Buenos Aires, DF, Argentina
E-mail Address:
dhlaria@cnea.gov.ar
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Cited Reference Count:
76
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical
ISSN:
1520-6106
DOI:
10.1021/jp101836b
IDS Number:
607DV
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