Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
DENSITY OSCILLATION FROM NANOSCALE TO MACROSCALE
Authors:
Chen, XY; Liu, Y; Yang, JM
Author Full Names:
Chen, X. Y.; Liu, Y.; Yang, J. M.
Source:
MODERN PHYSICS LETTERS B 22 (27): 2649-2658 OCT 30 2008
Language:
English
Document Type:
Article
Author Keywords:
Molecular dynamics simulation; density distribution; nanoscale flow
Keywords Plus:
MOLECULAR-DYNAMICS SIMULATION; STOKES DRAG; FLOW; LIQUID; LUBRICATION; CHANNEL; FLUID; PORES; FILMS
Abstract:
The effect of channel width on the density structure of confined fluid in the nano-/micro-channels is examined by equilibrium molecular dynamics (EMD) simulation. It was found that the density oscillation occurs near the wall in both cases of the macroscale or nanoscale confined flow. There exists a threshold channel width L-threshold, when channel width H < L-threshold, density oscillates throughout the channel. When H > L-threshold, L-threshold is constant and about 5-6 molecular diameter long, and the density becomes uniform beyond this threshold layer. A newly defined ch number may serve to be the parameter to compare similarity in the micro-/nano-scale channel flow. Moreover, the effect of the density oscillation on fluid mass flux rate is examined quantitatively. The result shows that the effect should be considered when the channel width is below 5 molecular diameter.
Reprint Address:
Chen, XY, Univ Sci & Technol China, Dept Modern Mech, Hefei, Anhui, Peoples R China.
Research Institution addresses:
[Chen, X. Y.; Yang, J. M.] Univ Sci & Technol China, Dept Modern Mech, Hefei, Anhui, Peoples R China; [Chen, X. Y.; Liu, Y.] Hong Kong Polytech Univ, Dept Mech Engn, Kowloon, Hong Kong, Peoples R China
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Cited Reference Count:
26
Times Cited:
0
Publisher:
WORLD SCIENTIFIC PUBL CO PTE LTD; 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE
Subject Category:
Physics, Applied; Physics, Condensed Matter; Physics, Mathematical
ISSN:
0217-9849
IDS Number:
371AG
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Title:
Integral Equation Study of the Hydrophobic Interaction between Graphene Plates
Authors:
Howard, JJ; Perkyns, JS; Choudhury, N; Pettitt, BM
Author Full Names:
Howard, Jesse J.; Perkyns, John S.; Choudhury, Niharendu; Pettitt, B. Montgomery
Source:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 4 (11): 1928-1939 NOV 2008
Language:
English
Document Type:
Article
Keywords Plus:
EXTENDED RISM EQUATION; MEAN FORCE; CONVERGENCE ACCELERATION; ITERATIVE SUBSPACE; MOLECULAR LIQUIDS; CLASSICAL FLUIDS; NONPOLAR SOLUTES; DIRECT INVERSION; SITE THEORY; WATER
Abstract:
The hydrophobic association of two parallel graphene sheets is studied using the 3D-RISM HNC integral equations with several theoretical methods for the solvent distribution functions. The potential of mean force is calculated to study the effects of the aqueous solvent models and methods on the plates as a function of distance. The results of several integral equations (IE) are compared to MD simulations for the same model. The 3D-IEs are able to qualitatively reproduce the nature of the solvent effects on the potential of mean force but not quantitatively. The local minima in the potential of mean force occur at distances allowing well defined layers of solvent between the plates but are not coincident with those found in simulation of the same potential regardless of the theoretical methods tested here. The dewetting or drying transition between the plates is generally incorrectly dependent on steric effects with these methods even for very hydrophobic systems without sol!
ute-solvent attractions, in contradiction with simulation.
Reprint Address:
Pettitt, BM, Univ Houston, Dept Chem, Univ Pk, Houston, TX 77204 USA.
Research Institution addresses:
[Howard, Jesse J.; Perkyns, John S.; Pettitt, B. Montgomery] Univ Houston, Dept Chem, Houston, TX 77204 USA; [Choudhury, Niharendu] Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, India
E-mail Address:
pettit@uh.edu
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Cited Reference Count:
78
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
1549-9618
DOI:
10.1021/ct8002817
IDS Number:
371SJ
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