Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 09 NOV 2010
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Title:
Dynamics of water at the nanoscale hydrophobic confinement
Authors:
Choudhury, N
Author Full Names:
Choudhury, Niharendu
Source:
JOURNAL OF CHEMICAL PHYSICS 132 (6): Art. No. 064505 FEB 14 2010
Language:
English
Document Type:
Article
Author Keywords:
hydrophobicity; molecular dynamics method; organic compounds; surface dynamics; surface segregation; translational states; water
KeyWords Plus:
PROTEIN-SOLVENT INTERFACE; MOLECULAR-DYNAMICS; DEWETTING TRANSITION; LENGTH SCALES; HYDRATION; SIMULATION; SURFACE; SOLVATION; DIFFUSION; COLLAPSE
Abstract:
We investigate the effect of solute surface topology created by considering various intermolecular separations of the hydrophobic, paraffinlike plates on the dynamics of water confined between two such plates. The solute plates are made up of 5 n-C18H38 molecules arranged in parallel in such a way that all the carbon atoms of the paraffin molecule are lying on the same plane. Results are obtained from extensive molecular dynamics simulations of aqueous solutions of paraffinlike plates in the isothermal-isobaric ensemble. A strong dependence of the translational as well as vibrational dynamics of the confined water molecules on surface topology (intermolecular distance within the paraffinlike plate) has been observed. Analysis of mean squared displacement reveals anomalous nonlinear behavior of the water molecules in the nanoconfined environment.
Reprint Address:
Choudhury, N, Bhabha Atom Res Ctr, Chem Grp, Theoret Chem Sect, Bombay 400085, Maharashtra, India.
Research Institution addresses:
Bhabha Atom Res Ctr, Chem Grp, Theoret Chem Sect, Bombay 400085, Maharashtra, India
E-mail Address:
nihcho@barc.gov.in
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Cited Reference Count:
54
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:
10.1063/1.3319504
IDS Number:
555MR
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Title:
Distributions of extreme contributions to binding energies of molecules in liquids
Authors:
Chempath, S; Pratt, LR; Paulaitis, ME
Author Full Names:
Chempath, Shaji; Pratt, Lawrence R.; Paulaitis, Michael E.
Source:
CHEMICAL PHYSICS LETTERS 487 (1-3): 24-27 FEB 25 2010
Language:
English
Document Type:
Article
KeyWords Plus:
WATER; DENSITY
Abstract:
Strong intermolecular interactions in liquids are characterized by determining the distributions of maximum and minimum molecular contributions to the energies binding a molecule to a liquid. Extreme-value concepts help in understanding the shapes of these distributions, and therefore provides insight into molecular mechanisms of solvation behavior. The Gumbel distribution works satisfactorily for the maximum (least favorable) contribution. The minimum (most favorable) contribution conforms to another extreme-value distribution, a Weibull distribution. Simulation data for models of CF4(aq), Nd(CH3)(4)(+) (aq), and H2O (liquid water) support the view that distributions of extreme values exhibit significant commonality for different molecules in liquid water. (C) 2010 Elsevier B.V. All rights reserved.
Reprint Address:
Pratt, LR, Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA.
Research Institution addresses:
[Pratt, Lawrence R.] Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA; [Chempath, Shaji] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA; [Paulaitis, Michael E.] Ohio State Univ, Dept Chem & Biomol Engn, Columbus, OH 43210 USA
E-mail Address:
shaji.chempath@gmail.com; lpratt@tulane.edu; paulaitis.1@osu.edu
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Cited Reference Count:
20
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
0009-2614
DOI:
10.1016/j.cplett.2010.01.023
IDS Number:
554JX
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