Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
A computational study of water adsorption on boron nitride nanotube
Authors:
Beheshtian, J; Behzadi, H; Esrafili, MD; Shirvani, BB; Hadipour, NL
Author Full Names:
Beheshtian, Javad; Behzadi, Hadi; Esrafili, Mehdi D.; Shirvani, Bahram B.; Hadipour, Nasser L.
Source:
STRUCTURAL CHEMISTRY 21 (5): 903-908 OCT 2010
Language:
English
Document Type:
Article
Author Keywords:
Boron nitride nanotube; Density functional theory; Water; Adsorption
KeyWords Plus:
WALLED CARBON NANOTUBES; ICE NANOTUBES; CONFINEMENT; PERMEATION
Abstract:
The effect of water molecule adsorption on the surface of (5,0) zigzag boron nitride nanotube was studied by density functional theory calculations. Geometrical optimizations were carried out at the B3LYP/6-31+G* level of theory. Six different configurations of water molecule(s) adsorption process including monomer (1WB and 1WN), dimer (2WB, 2WNN, and 2WBN), and trimer (3WB) clusters were obtained. The strengths of interactions were analyzed by the equilibrium geometries, binding energies, and charge transfer. The natural bonding analysis was also performed to investigate electronic properties. The results reveal that the adsorption of water is more favorable as the water cluster size increases.
Reprint Address:
Hadipour, NL, Tarbiat Modares Univ, Dept Chem, POB 14115-175, Tehran, Iran.
Research Institution addresses:
[Beheshtian, Javad; Esrafili, Mehdi D.; Shirvani, Bahram B.; Hadipour, Nasser L.] Tarbiat Modares Univ, Dept Chem, Tehran, Iran; [Behzadi, Hadi] Islamic Azad Univ, S Tehran Branch, Dept Chem, Tehran, Iran
E-mail Address:
hadipour@modares.ac.ir
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Cited Reference Count:
32
Times Cited:
0
Publisher:
SPRINGER/PLENUM PUBLISHERS; 233 SPRING ST, NEW YORK, NY 10013 USA
Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography
ISSN:
1040-0400
DOI:
10.1007/s11224-010-9605-y
IDS Number:
651BL
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Title:
Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes
Authors:
Chen, Q; Moore, JD; Liu, YC; Roussel, TJ; Wang, Q; Wu, T; Gubbins, KE
Author Full Names:
Chen, Qu; Moore, Joshua D.; Liu, Ying-Chun; Roussel, Thomas J.; Wang, Qi; Wu, Tao; Gubbins, Keith E.
Source:
JOURNAL OF CHEMICAL PHYSICS 133 (9): Art. No. 094501 SEP 7 2010
Language:
English
Document Type:
Article
Author Keywords:
argon; carbon nanotubes; krypton; mixtures; nanoporous materials; neon; self-diffusion; solvation; xenon
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATION; ANOMALOUS SELF-DIFFUSION; NARROW CYLINDRICAL PORES; FLUIDS; ADSORPTION; TRANSPORT; ALPO4-5; CHANNEL; BUNDLES; DIFFUSIVITIES
Abstract:
The transition from single-file diffusion to Fickian diffusion in narrow cylindrical pores is investigated for systems of rigid single-walled armchair carbon nanotubes, solvated with binary mixtures of Lennard-Jones fluids (Ar/Ne, Ar/Kr, and Ar/Xe). A range of effects is examined including the mixture concentration, the size ratio of the two components, and the nanotube diameter. The transition from single-file to Fickian diffusion in varying carbon nanotube diameters is analyzed in terms of the Fickian self-diffusivity and the single-file mobility of the mixture components. It is found that the single-file to Fickian carbon nanotube transition diameter is a unique property of the individual molecule's diameter and remains unchanged regardless of the mixture composition. In applications of binary mixtures, each component may crossover from single-file to Fickian diffusion in a different carbon nanotube diameter, giving rise to bimodal diffusion in some nanotubes. This transit
ion allows for one species to diffuse in single-file while the other diffuses by a Fickian mechanism, yielding orders of magnitude difference between the self-diffusional rates of the two molecules. This phenomenon might be further extended to alter the diffusional motion of molecules in nanoporous materials. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3469811]
Reprint Address:
Liu, YC, Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.
Research Institution addresses:
[Chen, Qu; Liu, Ying-Chun; Wang, Qi; Wu, Tao] Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China; [Moore, Joshua D.; Liu, Ying-Chun; Roussel, Thomas J.; Gubbins, Keith E.] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA; [Moore, Joshua D.; Liu, Ying-Chun; Roussel, Thomas J.; Gubbins, Keith E.] N Carolina State Univ, Inst Computat Sci & Engn, Raleigh, NC 27695 USA
E-mail Address:
liuyingch@zju.edu.cn
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Cited Reference Count:
40
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:
10.1063/1.3469811
IDS Number:
649BX
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Title:
Interfacial thermodynamics of confined water near molecularly rough surfaces
Authors:
Mittal, J; Hummer, G
Author Full Names:
Mittal, Jeetain; Hummer, Gerhard
Source:
FARADAY DISCUSSIONS 146: 341-352 2010
Language:
English
Document Type:
Article
KeyWords Plus:
HYDROPHOBIC SURFACES; HYDROPHILIC SURFACES; DYNAMICS SIMULATIONS; LENGTH SCALES; LIQUID WATER; SHORT-RANGE; FORCE; TRANSITION; NANOTUBES; CHEMISTRY
Abstract:
We study the effects of nanoscopic roughness on the interfacial free energy of water confined between solid surfaces. SPC/E water is simulated in confinement between two infinite planar surfaces that differ in their physical topology: one is smooth and the other one is physically rough on a sub-nanometre length scale. The two thermodynamic ensembles considered, with constant pressure either normal or parallel to the walls, correspond to different experimental conditions. We find that molecular-scale surface roughness significantly increases the solid liquid interfacial free energy compared to the smooth surface. For our surfaces with a water-wall interaction energy minimum of -1.2 kcal mol(-1), we observe a transition from a hydrophilic surface to a hydrophobic surface at a roughness amplitude of about 3 angstrom and a wavelength of 11.6 angstrom, with the interfacial free energy changing sign from negative to positive. In agreement with previous studies of water near hydroph
obic surfaces, we find an increase in the isothermal compressibility of water with increasing surface roughness. Interestingly, average measures of the water density and hydrogen-bond number do not contain distinct signatures of increased hydrophobicity. In contrast, a local analysis indicates transient dewetting of water in the valleys of the rough surface, together with a significant loss of hydrogen bonds, and a change in the dipole orientation toward the surface. These microscopic changes in the density, hydrogen bonding, and water orientation contribute to the large increase in the interfacial free energy, and the change from a hydrophilic to a hydrophobic character of the surface.
Reprint Address:
Mittal, J, Lehigh Univ, Dept Chem Engn, Bethlehem, PA 18015 USA.
Research Institution addresses:
[Mittal, Jeetain] Lehigh Univ, Dept Chem Engn, Bethlehem, PA 18015 USA; [Hummer, Gerhard] NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA
E-mail Address:
jeetain@lehigh.edu; hummer@helix.nih.gov
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Cited Reference Count:
62
Times Cited:
2
Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Subject Category:
Chemistry, Physical
ISSN:
1364-5498
DOI:
10.1039/b925913a
IDS Number:
651DG
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