Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
The Influence of the Rigidity of a Carbon Nanotube on the Structure and Dynamics of Confined Methanol
Authors:
Chaban, VV; Kalugin, ON; Habenicht, BF; Prezhdo, OV
Author Full Names:
Chaban, Vitaly V.; Kalugin, Oleg N.; Habenicht, Bradley F.; Prezhdo, Oleg V.
Source:
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 79 (6): Art. No. 064608 JUN 2010
Language:
English
Document Type:
Article
Author Keywords:
confined fluid; carbon nanotube; molecular dynamics simulation; methanol; intramolecular potentials; diffusion coefficient; hydrogen bond
KeyWords Plus:
LIQUID METHANOL; WATER; DIFFUSION; SUPERCAPACITOR; SIMULATION; TRANSPORT; MOLECULES
Abstract:
In this paper, we compare the behavior of liquid methanol confined by an open-ended single-walled nanotube (SWCNT) under four different simulation conditions by using the molecular dynamics (MD) simulations technique. The first model is a rigid and fixed SWCNT with all its carbon atoms fixed at their initial positions; the second is a flexible and fixed SWCNT with its centre-of-mass fixed at the center of the MD box and with the carbon-carbon bond potential applied; the third is a rigid and floating SWCNT, and the fourth is the most realistic flexible and floating SWCNT model-without fixed atoms and with bond potential. The microscopic structure and transport properties of bulk methanol confined by the four different SWCNTs were analyzed. No changes in the radial distribution functions of the hydrogen bond between MeOH molecules are found, and the self-diffusion constant and microscopic dipole relaxation time are essentially unaffected by the confinements. In spite of the fl!
exible/rigid or fixed/floating (15, 15) SWCNT model used, the structure and transport properties of confined MeOH are found to be very close in all the simulated cases. We conclude that using the approximation of rigid or/and fixed SWCNT does not lead to any systematic errors in properties of the confined liquid. The results show that simulations using rigid carbon nanotubes provide a reliable description of molecular diffusion and other solvent properties in a variety of applications, such electro-chemical devices, membranes and sensors that rely on these properties.
Reprint Address:
Chaban, VV, Kharkov Natl Univ, Dept Inorgan Chem, Kharkov, Ukraine.
Research Institution addresses:
[Chaban, Vitaly V.; Kalugin, Oleg N.] Kharkov Natl Univ, Dept Inorgan Chem, Kharkov, Ukraine; [Habenicht, Bradley F.; Prezhdo, Oleg V.] Univ Washington, Dept Chem, Seattle, WA 98195 USA
E-mail Address:
Oleg.N.Kalugin@univer.kharkov.ua; prezhdo@u.washington.edu
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Cited Reference Count:
29
Times Cited:
0
Publisher:
PHYSICAL SOC JAPAN; EISHIN-KAIHATSU BLDG, 5TH FLR, 5-34-3 SHINBASHI, MINATO-KU, TOKYO 105-0004, JAPAN
Subject Category:
Physics, Multidisciplinary
ISSN:
0031-9015
DOI:
10.1143/JPSJ.79.064608
IDS Number:
621XY
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Title:
Water on graphene surfaces
Authors:
Gordillo, MC; Marti, J
Author Full Names:
Gordillo, M. C.; Marti, J.
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER 22 (28): Art. No. 284111 JUL 21 2010
Language:
English
Document Type:
Proceedings Paper
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; LIQUID WATER; CARBON NANOTUBES; SUPERCRITICAL WATER; HYDROPHOBIC SURFACE; COMPUTER-SIMULATION; CYLINDRICAL PORES; INFRARED-SPECTRA; INTERFACE; ADSORPTION
Abstract:
In this paper, we summarize the main results obtained in our group about the behavior of water confined inside or close to different graphene surfaces by means of molecular dynamics simulations. These include the inside and outside of carbon nanotubes, and the confinement inside a slit pore or a single graphene sheet. We paid special attention to some thermodynamical (binding energies), structural (hydrogen-bond distributions) and dynamic (infrared spectra) properties, and their comparison to their bulk counterparts.
Reprint Address:
Gordillo, MC, Univ Pablo Olavide, Dept Sistemas Fis Quim & Nat, Fac Ciencias Expt, Carretera Utrera,Km 1, E-41013 Seville, Spain.
Research Institution addresses:
[Gordillo, M. C.] Univ Pablo Olavide, Dept Sistemas Fis Quim & Nat, Fac Ciencias Expt, E-41013 Seville, Spain; [Marti, J.] Univ Politecn Cataluna, Dept Fis & Engn Nucl, E-08034 Barcelona, Catalonia, Spain
E-mail Address:
cgorbar@upo.es; jordi.marti@upc.edu
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Cited Reference Count:
69
Times Cited:
0
Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Subject Category:
Physics, Condensed Matter
ISSN:
0953-8984
DOI:
10.1088/0953-8984/22/28/284111
IDS Number:
617CB
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Title:
Methane Molecules Drive Water Molecules along Diameter-Gradient SWCNTs with Junctions
Authors:
Yu, HQ; Li, YF; Li, H; Zhang, K; An, CG; Liu, XF; Liew, KM
Author Full Names:
Yu, H. Q.; Li, Y. F.; Li, H.; Zhang, K.; An, C. G.; Liu, X. F.; Liew, K. M.
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 114 (26): 8676-8679 JUL 8 2010
Language:
English
Document Type:
Article
KeyWords Plus:
WALLED CARBON NANOTUBES; TRANSPORT; MODEL; FLOW
Abstract:
We report the transport behavior of water molecules along a system of coaxial single-walled carbon nanotubes (SWCNTs) of different diameters with junctions under the driving force of methane molecules. The junctions are potential barriers to the transport of water molecules through SWCNTs. However, methane molecules can overcome these potential barriers and pull the water molecules across the junction region from one compartment to the next. Although a junction is an obstacle to water transport through SWCNTs, the presence of more junctions gives methane molecules a longer lasting driving force that helps them to pull the water molecules out of the SWCNTs.
Reprint Address:
Li, H, Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China.
Research Institution addresses:
[Yu, H. Q.; Li, Y. F.; Li, H.; Zhang, K.; An, C. G.; Liu, X. F.] Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China; [Liew, K. M.] City Univ Hong Kong, Dept Bldg & Construct, Kowloon, Hong Kong, Peoples R China
E-mail Address:
lihuilmy@hotmail.com
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Cited Reference Count:
25
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical
ISSN:
1520-6106
DOI:
10.1021/jp102810j
IDS Number:
617LP
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Title:
The Potential of Carbon Nanotube Membranes for Analytical Separations
Authors:
Lopez-Lorente, AI; Simonet, BM; Valcarcel, M
Author Full Names:
Lopez-Lorente, A. I.; Simonet, B. M.; Valcarcel, M.
Source:
ANALYTICAL CHEMISTRY 82 (13): 5399-5407 JUL 1 2010
Language:
English
Document Type:
Article
KeyWords Plus:
FAST MASS-TRANSPORT; ELECTROOSMOTIC FLOW; WATER; FABRICATION; BUCKYPAPERS; FILMS; TRANSPARENT; MODULATION; FILTERS; ARRAYS
Abstract:
Advances in nanotechnology have enabled the development of nanoporous membranes based on carbon nanotubes, which, by virtue of their exceptional properties, constitute excellent supports for analytical processes, including the selective separation of some molecules.
Reprint Address:
Valcarcel, M, Univ Cordoba, Dept Analyt Chem, E-14071 Cordoba, Spain.
Research Institution addresses:
[Valcarcel, M.] Univ Cordoba, Dept Analyt Chem, E-14071 Cordoba, Spain
E-mail Address:
qa1meobj@uco.es
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Cited Reference Count:
59
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Analytical
ISSN:
0003-2700
DOI:
10.1021/ac902629n
IDS Number:
617AO
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If you have any questions, please visit the Thomson Scientific Technical Support Contact Information Web page:
http://www.thomsonscientific.com/support/techsupport
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