Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 09 NOV 2010
Number of Citing Articles: 5 new records this week (5 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Confined Liquid Flow in Nanotube: A Numerical Study and Implications for Energy Absorption
Authors:
Zhao, JB; Qiao, Y; Culligan, PJ; Chen, X
Author Full Names:
Zhao, Jianbing; Qiao, Yu; Culligan, Patricia J.; Chen, Xi
Source:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7 (2): 379-387 FEB 2010
Language:
English
Document Type:
Article
Author Keywords:
Nanofluid; Transport; Numerical Simulation
KeyWords Plus:
NANOPOROUS SILICA-GEL; CARBON NANOTUBES; MECHANOSENSITIVE CHANNELS; MOLECULAR-DYNAMICS; GATING MECHANISMS; LARGE-CONDUCTANCE; SURFACE-TREATMENT; WATER; INFILTRATION; NANOSCALE
Abstract:
Understanding nanofluidic behavior is of fundamental value to the development of many potential nano-technology applications, including high-performance energy absorption. We carry out non-equilibrium molecular dynamics (NEMD) simulations to study the transport characteristics of liquids in a confined nano-environment. It is shown that the distributed electric field arising from either an electrolyte water solution (due to the dissolved ions) or a partially charged solid surface, could lead to nanofluidic properties that are significantly different to those associated with pure water or a neutral nanotube. In addition, the nanopore size and the transport rate are shown to be important factors that strongly influence the flow process. The nominal viscosity and the shearing stress between the nanofluid and tube wall, which characterize the ease for nanofluid transport under an external driving force, are found to be dependent on the liquid phase and solid phase properties, as !
well as liquid flow rate and nanotube size. By varying properties of liquid phase and solid phase, liquid flow rate and nanotube size, the energy absorption characteristics of nanofluidic devices might be adjusted.
Reprint Address:
Chen, X, Columbia Univ, Sch Engn & Appl Sci, New York, NY 10027 USA.
Research Institution addresses:
[Zhao, Jianbing; Culligan, Patricia J.; Chen, Xi] Columbia Univ, Sch Engn & Appl Sci, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA; [Qiao, Yu] Univ Calif San Diego, Program Mat Sci & Engn, La Jolla, CA 92093 USA; [Chen, Xi] Columbia Univ, Dept Earth & Environm Engn, New York, NY 10027 USA; [Chen, Xi] Hanyang Univ, Dept Civil & Environm Engn, Seoul 133791, South Korea
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Cited Reference Count:
44
Times Cited:
0
Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
ISSN:
1546-1955
DOI:
10.1166/jctn.2010.1369
IDS Number:
574QM
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Title:
Tunable Core Size of Carbon Nanoscrolls
Authors:
Shi, XH; Pugno, NM; Gao, HJ
Author Full Names:
Shi, Xinghua; Pugno, Nicola M.; Gao, Huajian
Source:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7 (3): 517-521 MAR 2010
Language:
English
Document Type:
Article
Author Keywords:
Carbon Nanoscrolls; Molecular Dynamics; Core Size
KeyWords Plus:
PARTICLE MESH EWALD; MOLECULAR-DYNAMICS; HYDROGEN STORAGE; NANOTUBES; WATER; CONDUCTION; SIMULATION; INSERTION; CHANNEL; ENERGY
Abstract:
We study the equilibrium core radius of a carbon nanoscroll (CNS) formed from spontaneous rolling of a graphene sheet. By a balance between the elastic bending energy and the van der Waals interaction energy in the system, we derive an analytical relation between the surface energy, the bending stiffness, the interlayer spacing, the length of a graphene sheet and the core radius of the resulting CNS. This relation is then quantitatively verified by molecular dynamics simulations. Our work immediately suggests that the core size of a CNS can be actively controlled for applications such as tunable water and ion channels, molecular sensors, as well as flexible gene and drug delivery systems.
Reprint Address:
Shi, XH, Brown Univ, Div Engn, 610 Barus & Holley, Providence, RI 02912 USA.
Research Institution addresses:
[Shi, Xinghua; Gao, Huajian] Brown Univ, Div Engn, Providence, RI 02912 USA; [Pugno, Nicola M.] Politecn Torino, Dept Struct Engn, I-10129 Turin, Italy
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Cited Reference Count:
26
Times Cited:
0
Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
ISSN:
1546-1955
DOI:
10.1166/jctn.2010.1387
IDS Number:
574QN
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Title:
Dynamic and energetic mechanisms for the distinct permeation rate in AQP1 and AQP0
Authors:
Qiu, H; Ma, SJ; Shen, R; Guo, WL
Author Full Names:
Qiu, Hu; Ma, Shaojie; Shen, Rong; Guo, Wanlin
Source:
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 1798 (3): 318-326 MAR 2010
Language:
English
Document Type:
Article
Author Keywords:
Aquaporin; Molecular dynamics; Water conduction; Energetic mechanism
KeyWords Plus:
AQUAPORIN WATER CHANNELS; MOLECULAR-DYNAMICS; PROTON EXCLUSION; SELECTIVITY; TRANSPORT; PROTEIN; GLPF; MIP; PERMEABILITIES; ARCHITECTURE
Abstract:
Despite sharing overall sequence and structural similarities, water channel aquaporin 0 (AQP0) transports water more slowly than other aquaporins. Using molecular dynamics simulations of AQP0 and AQP1, we find that there is a sudden decrease in the distribution profile of water density along the pore of AQP0 in the region of residue Tyr23, which significantly disrupts the single file water chain by forming hydrogen bond with permeating water molecules. Comparisons of free-energy and interaction-energy profiles for water conduction between AQP0 and AQP1 indicate that this interruption of the water chain causes a huge energy barrier opposing water translocation through AQP0. We further show that a mutation of Tyr23 to phenylalanine leads to a 2- to 4-fold enhancement in water permeability of AQP0, from (0.5 +/- 0.2) x 10(-14) cm(3)s(-1) to (1.9 +/- 0.6) x 10(-14) cm(3)s(-1). Therefore, Tyr23 is a dominate factor leading to the low water permeability in AQP0. (C) 2009 Elsevier !
B.V. All rights reserved
Reprint Address:
Guo, WL, Nanjing Univ Aeronaut & Astronaut, Inst Nano Sci, Nanjing 210016, Peoples R China.
Research Institution addresses:
[Qiu, Hu; Ma, Shaojie; Shen, Rong; Guo, Wanlin] Nanjing Univ Aeronaut & Astronaut, Inst Nano Sci, Nanjing 210016, Peoples R China
E-mail Address:
wlguo@nuaa.edu.cn
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Cited Reference Count:
41
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Biochemistry & Molecular Biology; Biophysics
ISSN:
0005-2736
DOI:
10.1016/j.bbamem.2009.11.015
IDS Number:
572OY
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Title:
Mixed Quantum-Classical Dynamics Simulations on the Vibrational Spectral Probe in a SWCT Confined Solvent
Authors:
Wang, HJ; Hu, F; Li, SM
Author Full Names:
Wang Hong-Jie; Hu Fan; Li Shen-Min
Source:
ACTA PHYSICO-CHIMICA SINICA 26 (3): 714-720 MAR 2010
Language:
Chinese
Document Type:
Article
Author Keywords:
Vibrational spectral probe; Mixed quantum-classical molecular dynamics; Single-walled carbon nanotube; Vibrational relaxation time; Vibrational frequency shift
KeyWords Plus:
REVERSE MICELLES; CARBON NANOTUBES; FREQUENCY-SHIFTS; WATER; RELAXATION; DIFFUSION; SPECTROSCOPY; FLUIDS; TIME; I-2
Abstract:
The radial distributions of argon as a solvent as well as the vibrational relaxation dynamics of the solute I-2 confined in a single-walled carbon nanotube (SWCT) were investigated by mixed quantum-classical molecular dynamics simulations. Functions of the vibrational frequency shift and the vibrational relaxation time of I-2 with varying radii were presented. Using the frequency shift of I-2 as a spectral probe, an analysis of the instantaneous interactions of I-2 with the surroundings was determined by breaking down the shift into the contributions of the nanotube and the solvent atoms. Detailed mechanistic information related to the shift was investigated at the atomic and molecular level. In addition. by analysis of the sensitivity of the spectral probe and the dependence of the frequency shift on the vibrational relaxation time of the probe molecule, we conclude that the frequency shift is a good spectral probe to investigate the interactions in confined condensed phase!
s.
Reprint Address:
Li, SM, Dalian Univ, Liaoning Key Lab Bioorgan Chem, Dalian 116622, Liaoning Prov, Peoples R China.
Research Institution addresses:
[Hu Fan; Li Shen-Min] Dalian Univ, Liaoning Key Lab Bioorgan Chem, Dalian 116622, Liaoning Prov, Peoples R China; [Wang Hong-Jie] Jilin Inst Architectural & Engn, Coll Mat Sci & Engn, Changchun 130021, Peoples R China
E-mail Address:
shenmin@dl.cn
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Cited Reference Count:
29
Times Cited:
0
Publisher:
PEKING UNIV PRESS; PEKING UNIV, CHEMISTRY BUILDING, BEIJING 100871, PEOPLES R CHINA
Subject Category:
Chemistry, Physical
ISSN:
1000-6818
IDS Number:
572DC
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Title:
Single-File Diffusion of Confined Water Inside SWNTs: An NMR Study
Authors:
Das, A; Jayanthi, S; Deepak, HSMV; Ramanathan, KV; Kumar, A; Dasgupta, C; Sood, AK
Author Full Names:
Das, Anindya; Jayanthi, Sundaresan; Deepak, Handiganadu Srinivasa Murthy Vinay; Ramanathan, Krishna Venkatachala; Kumar, Anil; Dasgupta, Chandan; Sood, Ajay K.
Source:
ACS NANO 4 (3): 1687-1695 MAR 2010
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotubes; water; confinement; single-file diffusion; NMR
KeyWords Plus:
WALLED CARBON NANOTUBES; NUCLEAR-MAGNETIC-RESONANCE; ONE-DIMENSIONAL DIFFUSION; LONG-TIME LIMIT; FIELD GRADIENT; ION CHANNELS; SELECTIVITY; ADSORPTION; ALPO4-5
Abstract:
We report a nuclear magnetic resonance (NMR) study of confined water inside similar to 1.4 nm diameter single-walled carbon nanotubes (SWNTs). We show that the confined water does not freeze even up to 223 K. A pulse field gradient (PFG) NMR method is used to determine the mean squared displacement (MSD) of the water molecules inside the nanotubes at temperatures below 273 K, where the bulk water outside the nanotubes freezes and hence does not contribute to the proton NMR signal. We show that the mean squared displacement varies as the square root of time, predicted for single-file diffusion in a one-dimensional channel. We propose a qualitative understanding of our results based on available molecular dynamics simulations.
Reprint Address:
Sood, AK, Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India.
Research Institution addresses:
[Das, Anindya; Jayanthi, Sundaresan; Kumar, Anil; Dasgupta, Chandan; Sood, Ajay K.] Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India; [Jayanthi, Sundaresan; Ramanathan, Krishna Venkatachala; Kumar, Anil] Indian Inst Sci, NMR Res Ctr, Bangalore 560012, Karnataka, India; [Deepak, Handiganadu Srinivasa Murthy Vinay] Jain Univ, Dept Phys, Bangalore 560004, Karnataka, India
E-mail Address:
asood@physics.iisc.ernet.in
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Cited Reference Count:
43
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1936-0851
DOI:
10.1021/nn901554h
IDS Number:
572UE
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