Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 3 new records this week (3 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Soft disks in a narrow channel
Authors:
Mukamel, D; Posch, HA
Author Full Names:
Mukamel, D.; Posch, H. A.
Source:
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT : Art. No. P03014 MAR 2009
Language:
English
Document Type:
Proceedings Paper
Author Keywords:
phase diagrams (theory); fluids in confined geometries; interfacial phenomena and wetting
KeyWords Plus:
NEGATIVE HEAT-CAPACITY; SYSTEMS; FLUIDS; PORES; BOX
Abstract:
The pressure components of 'soft' disks in a two-dimensional narrow channel are analyzed in the dilute gas regime using the Mayer cluster expansion and molecular dynamics. Channels with either periodic or reflecting boundaries are considered. It is found that when the two-body potential, u(r), is singular at some distance r(0), the dependence of the pressure components on the channel width exhibits a singularity at one or more channel widths which are simply related to r(0). In channels with periodic boundary conditions and for potentials which are discontinuous at r(0), the transverse and longitudinal pressure components exhibit a 1/2 and a 3/2 singularity, respectively. Continuous potentials with a power-law singularity result in weaker singularities of the pressure components. For channels with reflecting boundary conditions the singularities are found to be weaker than those corresponding to periodic boundaries.
Reprint Address:
Mukamel, D, Weizmann Inst Sci, Dept Phys Complex Syst, IL-76100 Rehovot, Israel.
Research Institution addresses:
[Mukamel, D.] Weizmann Inst Sci, Dept Phys Complex Syst, IL-76100 Rehovot, Israel; [Posch, H. A.] Univ Vienna, Computat Phys Grp, Fac Phys, A-1090 Vienna, Austria
E-mail Address:
david.mukamel@weizmann.ac.il; Harald.Posch@univie.ac.at
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Cited Reference Count:
26
Times Cited:
0
Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Subject Category:
Mechanics; Physics, Mathematical
ISSN:
1742-5468
DOI:
10.1088/1742-5468/2009/03/P03014
IDS Number:
426LB
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Title:
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains
Authors:
Hua, L; Zangi, R; Berne, BJ
Author Full Names:
Hua, Lan; Zangi, Ronen; Berne, B. J.
Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (13): 5244-5253 APR 2 2009
Language:
English
Document Type:
Article
KeyWords Plus:
SOLVENT-INDUCED FORCES; MOLECULAR-DYNAMICS; TEMPERATURE-DEPENDENCE; ANTI-COOPERATIVITY; SPATIAL DEPENDENCE; CONFINED FLUID; LENGTH SCALES; AQUEOUS UREA; LONG-RANGE; MEAN FORCE
Abstract:
We study by molecular dynamics simulations the wetting/dewetting transition and the dependence of the free energy on the distance between plates that contain both hydrophobic and hydrophilic particles. We show that dewetting is very sensitive to the distribution of hydrophobic and hydrophilic domains. In particular, we find that plates characterized by a large domain of hydrophobic sites induce a dewetting transition and an attractive solvent-induced interaction. On the other hand, a homogeneous distribution of the hydrophobic and hydrophilic particles on the plates prevents the dewetting transition and produces a repulsive solvent-induced interaction. We also present results for a system resembling a "Janus interface" in which one plate consists of hydrophobic particles and the other consists of hydrophilic particles showing that the interplate gap remains wet until steric constraints at small separations eject the water molecules. Our results indicate that the Cassie equat!
ion, for the contact angle of a heterogeneous plate, can not be used to predict the critical distance of dewetting. These results indicate that hydrophobic interactions between nanoscale surfaces with strong large length-scale hydrophobicity can be highly cooperative and thus they argue against additivity of the hydrophobic interactions between different surface domains in these cases. These findings are pertinent to certain protein-protein interactions where additivity is commonly assumed.
Reprint Address:
Berne, BJ, Columbia Univ, Dept Chem, 3000 Broadway, New York, NY 10027 USA.
Research Institution addresses:
[Hua, Lan; Zangi, Ronen; Berne, B. J.] Columbia Univ, Dept Chem, New York, NY 10027 USA
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81
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1932-7447
DOI:
10.1021/jp8088758
IDS Number:
424TT
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Title:
A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: A nanotube application
Authors:
Skouteris, D; Gervasi, O; Lagana, A
Author Full Names:
Skouteris, Dimitris; Gervasi, Osvaldo; Lagana, Antonio
Source:
COMPUTER PHYSICS COMMUNICATIONS 180 (3): 459-465 MAR 2009
Language:
English
Document Type:
Article
Author Keywords:
Wavepacket; Cylindrical; Nanotube; Propagation
KeyWords Plus:
DEPENDENT SCHRODINGER-EQUATION; CARBON NANOTUBES; REACTIVE SCATTERING; MOLECULAR-DYNAMICS; SPECTRAL METHOD; CL+H-2 REACTION; STATES; TRANSPORT; MEMBRANES; HYDROGEN
Abstract:
A program that uses the time-dependent wavepacket method to study the motion of structureless particles in a force field of quasi-cylindrical symmetry is presented here, The program utilises cylindrical polar coordinates to express the wavepacket, which is subsequently propagated using a Chebyshev expansion of the Schrodinger propagator. Time-dependent exit flux as well as energy-dependent S matrix elements can be obtained for all states of the particle (describing its angular momentum component along the nanotube axis and the excitation of the radial degree of freedom in the cylinder). The program has been used to study the motion of an H atom across a carbon nanotube.
Program summary
Program title: CYLWAVE
Catalogue identifier. AECL_v1_0
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AECL_v1_0.html
Program obtainable from: CPC
Program Library, Queen's University, Belfast, N. Ireland
Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html
No. of lines in distributed program, including test data, etc.: 3673
No. of bytes in distributed program, including test data, etc.: 35 2217
Distribution format. tar.gz
Programming language: Fortran 77
Computer. RISC workstations
Operating system: UNIX
RAM: 120 MBytes
Classification: 16.7, 16.10
External routines: SUNSOFT performance library (not essential) TFFT2D.F (Temperton Fast Fourier Transform), BESSJ.F (from Numerical Recipes, for the calculation of Bessel functions) (included in the distribution file).
Nature of problem: Time evolution of the state of a structureless particle in a quasicylindrical potential. Solution method: Time dependent wavepacket propagation.
Running time: 50000 secs. The test run supplied with the distribution takes about 10 minutes to complete. (C) 2008 Elsevier B.V. All rights reserved.
Reprint Address:
Skouteris, D, Univ Perugia, Dipartimento Matemat & Informat, Via Vanvitelli, I-06100 Perugia, Italy.
Research Institution addresses:
[Skouteris, Dimitris; Gervasi, Osvaldo] Univ Perugia, Dipartimento Matemat & Informat, I-06100 Perugia, Italy; [Skouteris, Dimitris; Lagana, Antonio] Univ Perugia, Dipartimento Chim, I-06100 Perugia, Italy
E-mail Address:
dimitris@dyn.unipg.it; osvaldo@unipg.it; lag@dyn.unipg.it
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Cited Reference Count:
37
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Computer Science, Interdisciplinary Applications; Physics, Mathematical
ISSN:
0010-4655
DOI:
10.1016/j.cpc.2008.10.016
IDS Number:
426VH
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