Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 6 new records this week (6 in this e-mail)
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Title:
Predicting gas diffusion regime within pores of different size, shape and composition
Authors:
Thornton, AW; Hilder, T; Hill, AJ; Hill, JM
Author Full Names:
Thornton, Aaron W.; Hilder, Tamsyn; Hill, Anita J.; Hill, James M.
Source:
JOURNAL OF MEMBRANE SCIENCE 336 (1-2): 101-108 JUL 1 2009
Language:
English
Document Type:
Article
Author Keywords:
Surface diffusion; Activation diffusion; Knudsen; Transport; Arrhenius; Separation; Membrane; Pore; Modelling
KeyWords Plus:
WALLED CARBON NANOTUBES; FREE-VOLUME; POSITRON LIFETIME; GLASSY-POLYMERS; MEMBRANES; MECHANICS; TRANSPORT; PERMEABILITY; FULLERENES; ADSORPTION
Abstract:
The ability to separate mixtures of molecules is a vital technology in a world that emits excess carbon dioxide into the atmosphere, needs purified water, desires artificial kidneys and requires hydrogen for sustainable energy alternatives. Membranes are composed of angstrom and nanometer-sized pores which may be designed to separate a gas, vapor or liquid mixture. In this paper we employ mathematical modeling, using the Lernnard-Jones interactions between the gas molecule and the pore wall, to determine the gas diffusion regime occurring within pores of different size, shape and composition. This novel approach is used to predict the transport of light gases, namely, He, H-2, CO2, O-2, N-2 and CH4, through carbon tubes, carbon slits, silica tubes and silica slits. Minimum pore size for barrier-free transport (d(min)) and the minimum pore size for Knudsen diffusion (d(k)) are calculated for each gas and a mechanism for the intermediate region is suggested in which the attrac!
tive van der Waals forces cause an accelerated entrance velocity of the gas at the pore opening. Experimental results for gas transport in carbon nanotube, carbon molecular sieving and molecular sieving silica membranes are explained well by the model. The aim of this work is to provide the guidelines for tailoring porosity in membranes and adsorbents, such that desired separations are achieved. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.
Reprint Address:
Thornton, AW, Univ Wollongong, Nanomech Grp, Sch Math & Appl Stat, Wollongong, NSW 2522, Australia.
Research Institution addresses:
[Thornton, Aaron W.; Hilder, Tamsyn; Hill, James M.] Univ Wollongong, Nanomech Grp, Sch Math & Appl Stat, Wollongong, NSW 2522, Australia; [Thornton, Aaron W.; Hill, Anita J.] CSIRO Mat Sci & Engn, Clayton Sth Mdc, Vic 3169, Australia
E-mail Address:
aaron.thornton@csiro.au
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Cited Reference Count:
54
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Engineering, Chemical; Polymer Science
ISSN:
0376-7388
DOI:
10.1016/j.memsci.2009.03.019
IDS Number:
452BU
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Title:
Blowing bubbles in Lennard-Jonesium along the saturation curve
Authors:
Ashbaugh, HS
Author Full Names:
Ashbaugh, Henry S.
Source:
JOURNAL OF CHEMICAL PHYSICS 130 (20): Art. No. 204517 MAY 28 2009
Language:
English
Document Type:
Article
Author Keywords:
bubbles; chemical potential; critical points; enthalpy; Lennard-Jones potential; molecular dynamics method; solvation; solvent effects; surface tension
KeyWords Plus:
SCALED-PARTICLE THEORY; SOLVATION FREE-ENERGIES; CAVITY FORMATION; HYDROPHOBIC HYDRATION; MOLECULAR LIQUIDS; SURFACE-TENSION; LENGTH SCALES; N-HEXANE; WATER; THERMODYNAMICS
Abstract:
Extensive molecular simulations of the Lennard-Jones fluid have been performed to determine its liquid-vapor coexistence properties and solvent contact densities with cavities up to ten times the diameter of the solvent from the triple point to the critical point. These simulations are analyzed using a revised scaled-particle theory [H. S. Ashbaugh and L. R. Pratt, Rev. Mod. Phys. 78, 159 (2006)] to evaluate the thermodynamics of cavity solvation and curvature dependent interfacial properties along the saturation curve. While the thermodynamic signatures of cavity solvation are distinct from those in water, exhibiting a chemical potential dominated by a large temperature independent enthalpy, the solvent dewets cavities of increasing size similar with water near coexistence. The interfacial tension for forming a liquid-wall interface is found to be consistently greater than the liquid-vapor surface tension of the Lennard-Jones fluid by up to 10% and potentially reflects the !
suppression of high amplitude fluctuations at the cavity surface. The first-order curvature correction for the surface tension is negative and appears to diverge to negative infinity at temperatures approaching the critical point. Our results point to the success of the revised scaled-particle theory at bridging molecular and macroscopic descriptions of cavity solvation.
Reprint Address:
Ashbaugh, HS, Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA.
Research Institution addresses:
Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA
E-mail Address:
hanka@tulane.edu
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49
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:
10.1063/1.3143716
IDS Number:
451VY
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Title:
Analysis of the vibration characteristics of fluid-conveying double-walled carbon nanotubes
Authors:
Natsuki, T; Ni, QQ; Endo, M
Author Full Names:
Natsuki, Toshiaki; Ni, Qing-Qing; Endo, Morinobu
Source:
JOURNAL OF APPLIED PHYSICS 105 (9): Art. No. 094328 MAY 1 2009
Language:
English
Document Type:
Article
KeyWords Plus:
WAVE PROPAGATION; WATER; FIBER; MODEL
Abstract:
Vibration characteristics of double-walled carbon nanotubes (DWCNTs) with conveying fluid are analyzed based on the Euler-Bernoulli beam theory and using the wave propagation approach. The DWCNTs are considered as two nanotube shells coupled through the van der Waals interaction between them. The influences of internal moving fluids, such as flow velocity and mass density of fluids, on the vibration frequency of DWCNTs and the DWCNTs embedded in an elastic matrix are investigated in detail. The effect of matrix surrounding carbon nanotubes is considered as a spring element defined by the Winkler model. In this paper, we consider the double-walled nanotubes with an inner diameter of 2.2 nm and an outer diameter of 3.0 nm. According to this analysis, the numerical results indicate that the vibration frequency for the first mode (mode 1) reduces to zero at a critical flow velocity in the case of higher flow velocity, which coincides with the previous study based on a single bea!
m model. The critical flow velocity is largely affected by the fluid properties and the vibration modes. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3117511]
Reprint Address:
Natsuki, T, Shinshu Univ, Fac Text Sci & Technol, 3-15-1 Tokida, Ueda, Nagano 3868567, Japan.
Research Institution addresses:
[Natsuki, Toshiaki; Ni, Qing-Qing] Shinshu Univ, Fac Text Sci & Technol, Ueda, Nagano 3868567, Japan; [Endo, Morinobu] Shinshu Univ, Fac Engn, Nagano 3808553, Japan
E-mail Address:
natsuki@shinshu-u.ac.jp
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31
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, Applied
ISSN:
0021-8979
DOI:
10.1063/1.3117511
IDS Number:
448LE
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Title:
Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes
Authors:
Dong, K; Zhou, GH; Liu, XM; Yao, XQ; Zhang, SJ; Lyubartsev, A
Author Full Names:
Dong, Kun; Zhou, Guohui; Liu, Xiaomin; Yao, Xiaoqian; Zhang, Suojiang; Lyubartsev, Alexander
Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (23): 10013-10020 JUN 11 2009
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATION; ROOM-TEMPERATURE; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; ICE NANOTUBES; FREE-ENERGY; TRANSPORT; MIXTURES; SOLVENTS; METHANE; POTENTIALS
Abstract:
Ionic liquids (ILs) are a class of new green materials that have attracted extensive attention in recent decades. Many novel properties not evident under normal conditions may appear when ionic liquids are confined to a nanometer scale. As was observed in the experiment, an anomalous phase behavior from liquid to high melting point perfect crystal occurred when 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) ionic liquid was confined in a carbon nanotube. In this work, we performed molecular dynamics (MD) simulations for [bmim][PF6] ionic liquid and provided direct structural evidence that the ionic crystallizes in a carbon nanotube. The ordered ionic arrangement in both the radial and the axial directions can be observed inside the channels of the CNTs to induce the form of crystallites. The ionic stacking and distributing can be determined by the sizes of the CNTs. Hydrogen bonds remain the dominant interactions between cations and anions when the ionic liq!
uid enters into the CNT from the bulk phase. The free energies as the thermal driven forces were calculated, and it is found that it is very difficult for a single anion to enter into the channel of the CNT spontaneously. A more favorable way is through an ion-pair in which a cation "pulls" an anion to enter into the channel of the CNT together. It is predicted that other ionic liquids that possess similar structures, even including the pyridinium-based ionic liquids, can show higher melting points when confined in CNTs.
Reprint Address:
Zhang, SJ, Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China.
Research Institution addresses:
[Dong, Kun; Zhou, Guohui; Liu, Xiaomin; Yao, Xiaoqian; Zhang, Suojiang] Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China; [Lyubartsev, Alexander] Stockholm Univ, Arrhenius Lab, Div Phys Chem, S-10691 Stockholm, Sweden
E-mail Address:
sjzhang@home.ipe.ac.cn
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Cited Reference Count:
54
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/jp900533k
IDS Number:
454JZ
========================================================================
*Record 5 of 6.
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Title:
DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water-Graphite Interaction
Authors:
Jenness, GR; Jordan, KD
Author Full Names:
Jenness, Glen R.; Jordan, Kenneth D.
Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (23): 10242-10248 JUN 11 2009
Language:
English
Document Type:
Review
KeyWords Plus:
DENSITY-FUNCTIONAL THEORY; DISTRIBUTED MULTIPOLE ANALYSIS; ADAPTED PERTURBATION-THEORY; PI-PI INTERACTIONS; INTERMOLECULAR INTERACTION ENERGIES; DER-WAALS INTERACTIONS; KOHN-SHAM ORBITALS; CARBON NANOTUBES; BENZENE DIMER; BASIS-SETS
Abstract:
In the present study we revisit the problem of the interaction of a water molecule with a single graphite sheet. The density fitting-density functional theory-symmetry-adapted perturbation theory (DF-DFT-SAPT; J. Chem. Phys. 2005, 122, 014103) method is used to calculate the individual contributions arising from the interaction of a water molecule with various acenes, including benzene, coronene, and dodecabenzocoronene. These results are combined with calculations of the electrostatic interactions with water and a C216H36 acene to extrapolate to the limit of an infinite graphite sheet, giving a interaction energy of -2.2 kcal/mol for the water-graphite system, with the assumed geometrical structure with one hydrogen atom pointed down toward the ring system. The structure with two hydrogens pointed down is predicted to be more stable, with a net interaction energy of -2.7 kcal/mol.
Reprint Address:
Jordan, KD, Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15620 USA.
Research Institution addresses:
[Jordan, Kenneth D.] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15620 USA; Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15620 USA
E-mail Address:
jordan@pitt.edu
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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/jp9015307
IDS Number:
454JZ
========================================================================
*Record 6 of 6.
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Title:
Gating of Water Flow Induced by Bending of a Carbon Nanotube
Authors:
Wang, S; Lu, HJ; Tu, YS; Wang, CL; Fang, HP
Author Full Names:
Wang Shen; Lu Hang-Jun; Tu Yu-Song; Wang Chun-Lei; Fang Hai-Ping
Source:
CHINESE PHYSICS LETTERS 26 (6): Art. No. 068702 JUN 2009
Language:
English
Document Type:
Article
KeyWords Plus:
BIOLOGICAL CHANNELS; PERMEATION; CONDUCTION; TRANSPORT; DYNAMICS; PIPES
Abstract:
The ON-OFF state transition of the water transport induced by the structural bending of a carbon nanotube is studied by molecule dynamics simulation. The water permeation through a bent carbon nanotube shows excellent gating property with a threshold bending angle of about 14.6 degrees. We also investigate the water density distribution inside the nanochannel to illustrate the mechanism.
Reprint Address:
Fang, HP, Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China.
Research Institution addresses:
[Wang Shen; Tu Yu-Song; Wang Chun-Lei; Fang Hai-Ping] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; [Wang Shen; Tu Yu-Song; Wang Chun-Lei] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China; [Lu Hang-Jun] Zhejiang Normal Univ, Dept Phys, Jinhua 321004, Peoples R China; [Fang Hai-Ping] Chinese Acad Sci, TPCSF, Beijing 100049, Peoples R China
E-mail Address:
fanghaiping@sinap.ac.cn
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24
Times Cited:
0
Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Subject Category:
Physics, Multidisciplinary
ISSN:
0256-307X
IDS Number:
452OA
========================================================================
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