Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 4 new records this week (4 in this e-mail)
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Title:
Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls
Authors:
Bonthuis, DJ; Rinne, KF; Falk, K; Kaplan, CN; Horinek, D; Berker, AN; Bocquet, L; Netz, RR
Author Full Names:
Bonthuis, Douwe Jan; Rinne, Klaus F.; Falk, Kerstin; Kaplan, C. Nadir; Horinek, Dominik; Berker, A. Nihat; Bocquet, Lyderic; Netz, Roland R.
Source:
JOURNAL OF PHYSICS-CONDENSED MATTER 23 (18): Art. No. 184110 Sp. Iss. SI MAY 11 2011
Language:
English
Document Type:
Article
KeyWords Plus:
NANOFLUIDIC CHANNELS; HYDROPHILIC SURFACES; INTERFACIAL WATER; ENERGY-CONVERSION; TRANSPORT; CHARGE; ELECTROKINETICS; MICROFLUIDICS; NANOCHANNELS; ALGORITHMS
Abstract:
We study water flow through carbon nanotubes using continuum theory and molecular dynamics simulations. The large slip length in carbon nanotubes greatly enhances the pumping and electrokinetic energy conversion efficiency. In the absence of mobile charges, however, the electro-osmotic flow vanishes. Uncharged nanotubes filled with pure water can therefore not be used as electric field-driven pumps, contrary to some recently ventured ideas. This is in agreement with results from a generalized hydrodynamic theory that includes the angular momentum of rotating dipolar molecules. The electro-osmotic flow observed in simulations of such carbon nanotubes is caused by an imprudent implementation of the Lennard-Jones cutoff. We also discuss the influence of other simulation parameters on the spurious electro-osmotic flow.
Reprint Address:
Bonthuis, DJ, Tech Univ Munich, Dept Phys, D-85748 Garching, Germany.
Research Institution addresses:
[Bonthuis, Douwe Jan; Rinne, Klaus F.; Kaplan, C. Nadir; Horinek, Dominik; Berker, A. Nihat; Bocquet, Lyderic; Netz, Roland R.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany; [Falk, Kerstin; Bocquet, Lyderic] Univ Lyon 1, CNRS, Lab PMCN, UMR 5586, F-69622 Villeurbanne, France; [Kaplan, C. Nadir] Brandeis Univ, Martin Fisher Sch Phys, Waltham, MA 02454 USA; [Berker, A. Nihat] Sabanci Univ, TR-34956 Istanbul, Turkey
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Cited Reference Count:
51
Times Cited:
0
Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
Subject Category:
Physics, Condensed Matter
ISSN:
0953-8984
DOI:
10.1088/0953-8984/23/18/184110
IDS Number:
752WD
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Title:
Molecular Simulations of the Structure and Dynamics of Water Confined between Alkanethiol Self-Assembled Monolayer Plates
Authors:
Layfield, JP; Troya, D
Author Full Names:
Layfield, Joshua P.; Troya, Diego
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (16): 4662-4670 APR 28 2011
Language:
English
Document Type:
Article
KeyWords Plus:
RANGE HYDROPHOBIC ATTRACTION; HIGH-PRESSURE CRYSTALLOGRAPHY; LONG-RANGE; AQUEOUS-ELECTROLYTE; FORCE MICROSCOPY; LIQUID WATER; DISSOLVED-GAS; PROTEIN TETRABRACHION; POTENTIAL FUNCTIONS; LENGTH SCALES
Abstract:
We have studied structural and dynamic properties of water confined between hydrophobic alkanethiol self-assembled monolayers (SAMs) using molecular-dynamics simulations. After quantifying the hydrophobic nature of the SAM surfaces via contact-angle calculations involving water droplets, we analyze the effect that the hydrophobic surfaces have on structural properties of the cofined water such as density, tetrahedral ordering, orientational structure at the SAM-water interface, and on dynamical properties via calculation of diffusion coefficients. Both the SPC/E and TIP5P water models have been utilized in the calculations. All of the analyses of the structures and dynamics of water are performed as a function of separation from the surface with a focus on determining the range of the effect of hydrophobic surfaces on the water film. We show that the effects of the surface are not noticeable at water-film depths of approximately 1 nm for the structural properties examined. Ho
wever, calculated diffusion coefficients in the plane of the surface indicate the SAMs induce enhancement of water motion clearly beyond 1 nm. while the enhanced lateral diffusion coefficients persist into deeper regions of the water film than any other measure of the hydrophobic effect examined in this work, the range of influence of the surface on the dynamics of water falls dramatically short of the range for hydrophobic interactions measured some experiments.
Reprint Address:
Troya, D, Virginia Tech, Dept Chem, 107 Davidson Hall, Blacksburg, VA 24061 USA.
Research Institution addresses:
[Layfield, Joshua P.; Troya, Diego] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA
E-mail Address:
troya@vt.edu
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Cited Reference Count:
81
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/jp1120178
IDS Number:
752MZ
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Title:
Gating of a Water Nanochannel Driven by Dipolar Molecules
Authors:
Meng, XW; Wang, Y; Zhao, YJ; Huang, JP
Author Full Names:
Meng, X. W.; Wang, Y.; Zhao, Y. J.; Huang, J. P.
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (16): 4768-4773 APR 28 2011
Language:
English
Document Type:
Article
KeyWords Plus:
INTEGRAL MEMBRANE-PROTEIN; CARBON NANOTUBE MEMBRANES; CHANNEL; PERMEATION; DYNAMICS; CONDUCTION; TRANSPORT; GATE; DETERMINANTS; AQUAPORIN-1
Abstract:
On the basis of molecular dynamics simulations, we investigate Water permeation across a single walled carbon nanotube (SWCNT) Under the influence of four symmetrical half rings, each having six LiF dipolar molecules. The flux remains almost fixed as the separation, R, between the rings and SWCNT is larger than 1.562 rim, but decreases significantly as 0.944 nm < R < 1.562 nm, and reaches zero as R < 0.944 nm. This nanochannel shows an excellent on off gate that is both effectively resistant to dipole noises and sensitive to . available signals. The finite element method reveals that the electrostatic field generated by LiF molecules plays a unique role in achieving the gating of the water SWCNT. Each water molecule tends to stay at the most stable, state by moving to the location with the highest field strength in order to maintain its lowest electric energy. These findings may have biological implications because membrane water nanochannels made up of proteins accompanied w
ith co-ions and counterions (due to ionization) share a similar single file water chain inside the SWCNT with dipoles. The Appendix shows a possible link between the model system and a membrane water nanochannel with co-ions and counterions. Furthermore, our observations may have significance for the design of SWCNT-based nanoscale devices With dipolar molecules.
Reprint Address:
Zhao, YJ, Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China.
Research Institution addresses:
[Zhao, Y. J.] Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China; [Meng, X. W.; Wang, Y.; Huang, J. P.] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China; [Meng, X. W.; Wang, Y.; Huang, J. P.] Fudan Univ, State Key Lab Surface Phys, Shanghai 200438, Peoples R China
E-mail Address:
zhaoyanjiao@fudan.edu.cn; jphuang@fudan.edu.cn
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Cited Reference Count:
45
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/jp2025297
IDS Number:
752MZ
========================================================================
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Title:
Electronic Sensitivity of Carbon Nanotubes to Internal Water Wetting
Authors:
Cao, D; Pang, P; He, J; Luo, T; Park, JH; Krstic, P; Nuckolls, C; Tang, JY; Lindsay, S
Author Full Names:
Cao, Di; Pang, Pei; He, Jin; Luo, Tao; Park, Jae Hyun; Krstic, Predrag; Nuckolls, Colin; Tang, Jinyao; Lindsay, Stuart
Source:
ACS NANO 5 (4): 3113-3119 APR 2011
Language:
English
Document Type:
Article
Author Keywords:
nanofluidics; nanopore; carbon nanotube; biosensor; nanoconfinement; water in nanoscale channels
KeyWords Plus:
FET DEVICES; DNA; TRANSISTORS; TRANSPORT; TRANSLOCATION; CONDUCTIVITY; MEMBRANES; CONTACTS; CHANNEL
Abstract:
We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) field-effect transistor acts as a nanofluidic channel that connects two fluid reservoirs, permitting measurement of the electronic properties of the SWCNT as it Is wetted by an analyte. Wetting of the Inside of the SWCNT by water turns the transistor on, while wetting of the outside has little effect. These observations are consistent with theoretical simulations that show that internal water both generates a large dipole electric field, causing charge polarization of the tube and metal electrodes, and shifts the valence band of the SWCNT, while external water has little effect. This finding may provide a new method to investigate water behavior at nanoscale. This also opens a new avenue for building sensors in which the SWCNT simultaneously functions as a concentrator, nanopore, and extremely sensitive electronic detector, exploiting the enhanced sensitivity of the interior surface.
Reprint Address:
Lindsay, S, Arizona State Univ, Biodesign Inst, Tempe, AZ 85287 USA.
Research Institution addresses:
[Cao, Di; Pang, Pei; He, Jin; Luo, Tao; Lindsay, Stuart] Arizona State Univ, Biodesign Inst, Tempe, AZ 85287 USA; [Cao, Di; Pang, Pei; Luo, Tao; Lindsay, Stuart] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA; [Lindsay, Stuart] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA; [Park, Jae Hyun; Krstic, Predrag] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA; [Nuckolls, Colin; Tang, Jinyao] Columbia Univ, Dept Chem, New York, NY 10027 USA
E-mail Address:
jinhe@asu.edu; stuart.lindsay@asu.edu
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Cited Reference Count:
42
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1936-0851
DOI:
10.1021/nn200251z
IDS Number:
753CJ
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