Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 4 new records this week (4 in this e-mail)
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Title:
Capillary rise of water in hydrophilic nanopores
Authors:
Gruener, S; Hofmann, T; Wallacher, D; Kityk, AV; Huber, P
Author Full Names:
Gruener, Simon; Hofmann, Tommy; Wallacher, Dirk; Kityk, Andriy V.; Huber, Patrick
Source:
PHYSICAL REVIEW E 79 (6): Art. No. 067301 Part 2 JUN 2009
Language:
English
Document Type:
Article
Author Keywords:
boundary layers; capillarity; capillary waves; flow through porous media; hydrophilicity; nanofluidics; nanoporous materials; silicon compounds; sorption; water
KeyWords Plus:
VYCOR GLASS; NEGATIVE PRESSURES; CARBON NANOTUBES; POROUS VYCOR; DYNAMICS; FLOW; NANOSCALE; LIQUIDS; NANOFLUIDICS; ADSORPTION
Abstract:
We report on the capillary rise of water in three-dimensional networks of hydrophilic silica pores with 3.5 nm and 5 nm mean radii, respectively (porous Vycor monoliths). We find classical square root of time Lucas-Washburn laws for the imbibition dynamics over the entire capillary rise times of up to 16 h investigated. Provided we assume two preadsorbed strongly bound layers of water molecules resting at the silica walls, which corresponds to a negative velocity slip length of -0.5 nm for water flow in silica nanopores, we can describe the filling process by a retained fluidity and capillarity of water in the pore center. This anticipated partitioning in two dynamic components reflects the structural-thermodynamic partitioning in strongly silica bound water layers and capillary condensed water in the pore center which is documented by sorption isotherm measurements.
Reprint Address:
Gruener, S, Univ Saarland, Fac Phys & Mechatron Engn, D-66041 Saarbrucken, Germany.
Research Institution addresses:
[Gruener, Simon; Hofmann, Tommy; Huber, Patrick] Univ Saarland, Fac Phys & Mechatron Engn, D-66041 Saarbrucken, Germany; [Wallacher, Dirk] Helmholtz Ctr Mat & Energy, D-14109 Berlin, Germany; [Kityk, Andriy V.] Czestochowa Univ Technol, Inst Comp Sci, PL-42220 Czestochowa, Poland
E-mail Address:
s.gruener@mx.uni-saarland.de; p.huber@physik.uni-saarland.de
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Cited Reference Count:
58
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Fluids & Plasmas; Physics, Mathematical
ISSN:
1539-3755
DOI:
10.1103/PhysRevE.79.067301
IDS Number:
466XP
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Title:
Unorthodox Uses of Bennett's Acceptance Ratio Method
Authors:
Konig, G; Bruckner, S; Boresch, S
Author Full Names:
Koenig, Gerhard; Bruckner, Stefan; Boresch, Stefan
Source:
JOURNAL OF COMPUTATIONAL CHEMISTRY 30 (11): 1712-1718 Sp. Iss. SI AUG 2009
Language:
English
Document Type:
Article
Author Keywords:
free energy stimulation; acceptance ratio method; force field; implicit solvent
KeyWords Plus:
FREE-ENERGY SIMULATIONS; HISTOGRAM ANALYSIS METHOD; SOLVATION; DYNAMICS; WATER; EQUILIBRIUM; AVERAGES; PROTEINS; SYSTEMS
Abstract:
We illustrate the application of Bennett's acceptance ratio method (BAR) to problems in which standard methods to compute free energy differences (thermodynamic integration, exponential formula) are not practical. Our starting point is the observation that BAR can often compute the free energy difference between two states without the need for intermediate states usually employed (and necessary) in alchemical free energy simulations. This is demonstrated first for the free energy difference between ethane and methanol in aqueous solution. We then show how BAR can be used to compute directly rather unusual free energy differences, such as the free energy difference resulting from changing the treatment of electrostatic interactions, from switching the force field, or from using an implicit solvent model. Calculations of this kind should prove useful for force field development and the validation of implicit solvent methods. (C) 2009 Wiley Periodicals. Inc. J Comput Chem 30: 1!
712-1718, 2009
Reprint Address:
Boresch, S, Univ Vienna, Dept Computat Biol Chem, Wahringerstr 17, A-1090 Vienna, Austria.
Research Institution addresses:
[Koenig, Gerhard; Bruckner, Stefan; Boresch, Stefan] Univ Vienna, Dept Computat Biol Chem, A-1090 Vienna, Austria
E-mail Address:
stefan@mdy.univie.ac.at
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36
Times Cited:
0
Publisher:
JOHN WILEY & SONS INC; 111 RIVER ST, HOBOKEN, NJ 07030 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
0192-8651
DOI:
10.1002/jcc.21255
IDS Number:
464KS
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Title:
Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes
Authors:
Yuan, QZ; Zhao, YP
Author Full Names:
Yuan, Quanzi; Zhao, Ya-Pu
Source:
BIOMICROFLUIDICS 3 (2): Art. No. 022411 APR-JUN 2009
Language:
English
Document Type:
Proceedings Paper
Author Keywords:
boron compounds; density functional theory; diffusion; III-V semiconductors; molecular dynamics method; nanofluidics; pipe flow; semiconductor nanotubes; wide band gap semiconductors
KeyWords Plus:
CARBON NANOTUBES; MOLECULAR-DYNAMICS; NITRIDE NANOTUBES; CHANNEL; FLOW; LIQUIDS
Abstract:
Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.
Reprint Address:
Zhao, YP, Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China.
Research Institution addresses:
[Yuan, Quanzi; Zhao, Ya-Pu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China
E-mail Address:
yzhao@imech.ac.cn
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Cited Reference Count:
28
Times Cited:
1
Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Subject Category:
Biophysics; Nanoscience & Nanotechnology; Physics, Fluids & Plasmas
ISSN:
1932-1058
DOI:
10.1063/1.3158618
IDS Number:
465PW
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Title:
Self-Diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes
Authors:
Zang, J; Konduri, S; Nair, S; Sholl, DS
Author Full Names:
Zang, Ji; Konduri, Suchitra; Nair, Sankar; Sholl, David S.
Source:
ACS NANO 3 (6): 1548-1556 JUN 2009
Language:
English
Document Type:
Article
Author Keywords:
inorganic nanotubes; aluminosilicate; self-diffusion; water; methanol; ethanol
KeyWords Plus:
MIXED-OXIDE NANOTUBES; FAST MASS-TRANSPORT; CARBON NANOTUBE; IMOGOLITE NANOTUBES; CORRELATED FLIGHTS; MEMBRANES; MODELS; NANOPARTICLES; RESISTANCES; DIMENSIONS
Abstract:
Understanding transport phenomena of fluids through nanotubes (NTs) is of great interest in order to enable potential application of NTs as separation devices, encapsulation media for molecule storage and delivery, and sensors. Single-walled metal oxide NTs are interesting materials because they present a well-defined solid-state structure, precisely tunable diameter and length, as well as a hydrophilic and functionalizable interior for tuning transport and adsorption selectivity. Here, we study the transport properties of hydrogen-bonding liquids (water, methanol, and ethanol) through a single-walled aluminosilicate NT to investigate the influence of liquid-surface and liquid-liquid interactions and the effects of competitive transport of different chemical species using molecular dynamics (MD) simulations. The self-diffusivities (D-s) for all the three species decrease with increasing loading and are comparable to bulk liquid diffusivities at low molecular loadings. We sho!
w that the hydrogen-bond network associated with water makes its diffusion behavior different from methanol and ethanol. Mixtures of water and methanol show segregation in the NT, with water located closer to the tube wall and the alcohol molecules localized near the center of the NT. D, values of water in an analogous aluminogermanate NT are larger than those in the aluminosilicate NT due to a larger pore diameter.
Reprint Address:
Sholl, DS, Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA.
Research Institution addresses:
[Zang, Ji; Konduri, Suchitra; Nair, Sankar; Sholl, David S.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA
E-mail Address:
david.sholl@chbe.gatech.edu
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Cited Reference Count:
37
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1936-0851
DOI:
10.1021/nn9001837
IDS Number:
464UP
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