Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 7 new records this week (7 in this e-mail)
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Title:
Quantized Ionic Conductance in Nanopores
Authors:
Zwolak, M; Lagerqvist, J; Di Ventra, M
Author Full Names:
Zwolak, Michael; Lagerqvist, Johan; Di Ventra, Massimiliano
Source:
PHYSICAL REVIEW LETTERS 103 (12): Art. No. 128102 SEP 18 2009
Language:
English
Document Type:
Article
KeyWords Plus:
TRANSVERSE ELECTRONIC TRANSPORT; POLYNUCLEOTIDE MOLECULES; DNA; CHANNEL; DISCRIMINATION; DYNAMICS; SIMULATION; WATER
Abstract:
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using molecular dynamics simulations we show that ion transport may exhibit strong nonlinearities as a function of the pore radius reminiscent of the conductance quantization steps as a function of the transverse cross section of quantum point contacts. In the present case, however, conductance steps originate from the break up of the hydration layers that form around ions in aqueous solution. We discuss this phenomenon and the conditions under which it should be experimentally observable.
Reprint Address:
Zwolak, M, Los Alamos Natl Lab, Div Theoret, MS B213, Los Alamos, NM 87545 USA.
Research Institution addresses:
[Zwolak, Michael] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA; [Lagerqvist, Johan; Di Ventra, Massimiliano] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA
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Cited Reference Count:
27
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Multidisciplinary
ISSN:
0031-9007
DOI:
10.1103/PhysRevLett.103.128102
IDS Number:
498KO
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Title:
Effect of induced electric field on single-file reverse osmosis
Authors:
Suk, ME; Aluru, NR
Author Full Names:
Suk, M. E.; Aluru, N. R.
Source:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (38): 8614-8619 2009
Language:
English
Document Type:
Article
KeyWords Plus:
BORON-NITRIDE NANOTUBE; WATER PERMEATION; MOLECULAR SIMULATION; CARBON NANOTUBES; ELECTROLYTE-SOLUTIONS; ION-TRANSPORT; SLAB GEOMETRY; DYNAMICS; ELCTROOSMOSIS; CHANNEL
Abstract:
We investigated the effect of the electric field on single-file reverse osmosis (RO) water flux using molecular dynamics simulations. The electric field is generated by introducing oppositely charged biomolecules to the salt solution and pure water chambers attached to the nanopore. Simulation results indicate that an electric field in the direction of RO enhances the water flux while in the direction opposite to RO it suppresses the water flux. When the RO water flux is enhanced, the single-file water dipoles are aligned in the direction of the electric field. The addition of an electric field in the direction of RO led to a flux of 3 water molecules ns(-1) by constantly maintaining water dipole vectors in the direction of the electric field, and this water flux is superimposed on the pressure driven water flux.
Reprint Address:
Aluru, NR, Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA.
Research Institution addresses:
[Suk, M. E.; Aluru, N. R.] Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA
E-mail Address:
aluru@illinois.edu
Cited References:
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Cited Reference Count:
38
Times Cited:
0
Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
1463-9076
DOI:
10.1039/b903541a
IDS Number:
498KL
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Title:
Thermally Responsive Fluid Behaviors in Hydrophobic Nanopores
Authors:
Liu, L; Zhao, JB; Culligan, PJ; Qiao, Y; Chen, X
Author Full Names:
Liu, Ling; Zhao, Jianbing; Culligan, Patricia J.; Qiao, Yu; Chen, Xi
Source:
LANGMUIR 25 (19): 11862-11868 OCT 6 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; MOLECULAR-DYNAMICS; INFILTRATION PRESSURE; LIQUID WATER; SILICA-GEL; SURFACE; SIMULATION; SCALE; TEMPERATURE; NANOSCALE
Abstract:
A fundamental understanding of the thermal effects on nanofluid behaviors is critical for developing and designing innovative thermally responsive nanodevices. Using molecular dynamics (MD) simulation and experiment, we investigate the temperature-dependent intrusion/adsorption of water molecules into hydrophobic nanopores (carbon nanotubes and nanoporous carbon) and the underlying mechanisms. The critical infiltration pressure is reduced for elevated temperature or increased pore size. The variation of wettability is related to the thermally responsive fluid characteristics, Such as the surface tension and contact angle, which arise from the variations of multiple atomic variables including the confined water density, hydrogen bond, and dipole orientation. With thermal perturbation, most of these physical quantities are found to be more significantly influenced in the confined nanoenvironment than in the bulk. By utilizing the prominent thermal effect at the nanoscale, the !
feasibility and prospective efficiency of employing nanofluidics for energy storage, actuation, and thermal monitoring are discussed.
Reprint Address:
Chen, X, Columbia Univ, Dept Earth & Environm Engn, MC 4711, New York, NY 10027 USA.
Research Institution addresses:
[Liu, Ling; Zhao, Jianbing; Culligan, Patricia J.; Chen, Xi] Columbia Univ, Dept Earth & Environm Engn, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA
E-mail Address:
xichen@columbia.edu
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41
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary
ISSN:
0743-7463
DOI:
10.1021/la901516j
IDS Number:
498JV
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Title:
Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes
Authors:
Garate, JA; English, NJ; MacElroy, JMD
Author Full Names:
Garate, Jose-Antonio; English, Niall J.; MacElroy, J. M. D.
Source:
JOURNAL OF CHEMICAL PHYSICS 131 (11): Art. No. 114508 SEP 21 2009
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATION; LIQUID WATER; CHANNEL; CONDUCTION
Abstract:
Water-self-diffusion through single-walled carbon nanotubes (SWCNTs) inserted normal to a phospholipid membrane has been studied using equilibrium and nonequilibrium molecular dynamics simulations in the presence of static and alternating electrical fields. Four different SWCNTs were investigated: (5,5), (6,6), (8,8), and (11,11) and also three arrays of four (6,6) SWCNTs separated by 15, 20, and 25 angstrom, respectively. The (5,5) system shows interesting behavior, where an increase in the applied field frequency in the z direction decreases the water permeation rates, reaching values at higher frequencies similar to zero-field conditions. The (6,6) arrays simulations demonstrated that there is a friction effect, when the nanotubes are closely packed, which retards the movement of the individual water files. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3227042]
Reprint Address:
English, NJ, Univ Coll Dublin, SEC Strateg Res Cluster, UCD Sch Chem & Bioproc Engn, Dublin 4, Ireland.
Research Institution addresses:
[English, Niall J.] Univ Coll Dublin, SEC Strateg Res Cluster, UCD Sch Chem & Bioproc Engn, Dublin 4, Ireland; Univ Coll Dublin, Ctr Synth & Chem Biol, UCD Sch Chem & Bioproc Engn, Dublin 4, Ireland
E-mail Address:
niall.english@ucd.ie
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Cited Reference Count:
28
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:
10.1063/1.3227042
IDS Number:
497XG
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Title:
How hydrophobic hydration responds to solute size and attractions: Theory and simulations
Authors:
Athawale, MV; Jamadagni, SN; Garde, S
Author Full Names:
Athawale, Manoj V.; Jamadagni, Sumanth N.; Garde, Shekhar
Source:
JOURNAL OF CHEMICAL PHYSICS 131 (11): Art. No. 115102 SEP 21 2009
Language:
English
Document Type:
Article
KeyWords Plus:
SCALED-PARTICLE THEORY; CARBON NANOTUBE; LENGTH SCALES; WATER; NONPOLAR; LIQUIDS; ASSOCIATION; INTERFACES; MOLECULES; PROTEINS
Abstract:
We focus on the hydration of a methane and spherical single and multisite C60 and C180 solutes over a range of solute-water attractions to quantify the vicinal water structure and their hydration thermodynamics using extensive molecular dynamics simulations and theory. We show that water structure near larger solutes is more sensitive to solute-water attractions compared to that near smaller ones. To understand the sensitivity, we separate the solute-water potential of mean force into a direct solute-water interaction and an indirect or solvent contribution [omega(r)]. In the absence of omega(r), water density in the solute vicinity would increase exponentially with solute-water interactions. Instead, omega(r) becomes increasingly repulsive with strengthening of solute-water attractions thereby opposing those direct interactions. We term this phenomenon "competitive expulsion," which characterizes the repulsion of a test water molecule by the hydration shell solvent waters. !
We develop a physically motivated theoretical approach to predict changes in omega(r) with attractions. We call this approach the modified-EXP (M-EXP) approximation owing to the similarity of ideas and especially our final expression with that of the EXP approximation of Chandler and Andersen [J. Chem. Phys. 57, 1930 (1972)]. Solute-water radial distribution functions and chemical potentials calculated using the M-EXP approach are in good agreement with simulation data. These calculations highlight the sensitivity of hydration structure and thermodynamics of bucky ball like solutes to solute-water interactions. We find that excess chemical potentials of bucky balls with standard alkane-like carbon-water interactions parameters are negative, suggesting the need for a careful calibration of those parameters for predictions of solubility, wetting, and water-mediated interactions using molecular simulations. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3227031]
Reprint Address:
Garde, S, Rensselaer Polytech Inst, Howard P Isermann Dept Chem & Biol Engn, Troy, NY 12180 USA.
Research Institution addresses:
[Garde, Shekhar] Rensselaer Polytech Inst, Howard P Isermann Dept Chem & Biol Engn, Troy, NY 12180 USA; Rensselaer Polytech Inst, Ctr Biotechnol & Interdisciplinary Studies, Troy, NY 12180 USA
E-mail Address:
gardes@rpi.edu
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ZHOU SQ, 2001, SCIENCE, V291, P1944.
Cited Reference Count:
38
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:
10.1063/1.3227031
IDS Number:
497XG
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*Record 6 of 7.
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Title:
Direct determination of intermolecular structure of ethanol adsorbed in micropores using X-ray diffraction and reverse Monte Carlo analysis
Authors:
Iiyama, T; Hagi, K; Urushibara, T; Ozeki, S
Author Full Names:
Iiyama, Taku; Hagi, Kousuke; Urushibara, Takafumi; Ozeki, Sumio
Source:
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 347 (1-3): 133-141 Sp. Iss. SI SEP 5 2009
Language:
English
Document Type:
Proceedings Paper
Author Keywords:
Intermolecular structure; XRD; Adsorption; Activated carbon fiber; Radial distribution function
KeyWords Plus:
MOLECULAR ASSEMBLY STRUCTURE; ACTIVATED CARBON-FIBERS; SIMULATION; WATER; ADSORPTION; NANOSPACE; CCL4; SCATTERING; BEHAVIOR; METHANOL
Abstract:
The intermolecular structure of C2H5OH molecules confined in slit-shaped graphitic micropore of activated carbon fiber was investigated by in situ X-ray diffraction (XRD) measurement and reverse Monte Carlo (RMC) analysis. The pseudo-3-dimensional intermolecular structure Of C2H5OH adsorbed in the micropores was determined by applying the RMC analysis to XRD data, assuming a simple slit-shaped space composed of double graphene sheets. The results were consistent with conventional Monte Carlo simulation; e.g., bilayer structure formed by hydrogen bonds among C2H5OH adsorbed at low fractional filling. The RMC method based on experimental XRD data may be a useful tool to estimate the 3-dimensional structure of adsorbed phase confined in pores. (C) 2009 Elsevier B.V. All rights reserved.
Reprint Address:
Iiyama, T, Shinshu Univ, Fac Sci, Dept Chem, 3-1-1 Asahi, Nagano 3908621, Japan.
Research Institution addresses:
[Iiyama, Taku; Hagi, Kousuke; Urushibara, Takafumi; Ozeki, Sumio] Shinshu Univ, Fac Sci, Dept Chem, Nagano 3908621, Japan
E-mail Address:
tiiyama@shinshu-u.ac.jp
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Cited Reference Count:
39
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Chemistry, Physical
ISSN:
0927-7757
DOI:
10.1016/j.colsurfa.2009.02.021
IDS Number:
498SY
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*Record 7 of 7.
*View Full Record: http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000270096900075
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Title:
Detection of defective DNA in carbon nanotubes by combined molecular dynamics/tight-binding technique
Authors:
Xu, Y; Mi, XB; Aluru, NR
Author Full Names:
Xu, Yang; Mi, Xiaobing; Aluru, N. R.
Source:
APPLIED PHYSICS LETTERS 95 (11): Art. No. 113116 SEP 14 2009
Language:
English
Document Type:
Article
KeyWords Plus:
WATER; CHANNEL; SIMULATION; NANOPORE; FLOW
Abstract:
A tight-binding method combined with molecular dynamics (MD) is used to investigate the electrostatic signals generated by DNA segments inside short semiconducting single-wall carbon nanotubes (CNTs). The trajectories of DNA, ions, and waters, obtained from MD, are used in the tight-binding method to compute the electrostatic potential. The electrostatic signals indicate that when the DNA translocates through the CNT, it is possible to identify the total number of base pairs and the relative positions of the defective base pairs in DNA chains. Our calculations suggest that it is possible to differentiate Dickerson and hairpin DNA structures by comparing the signals. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3231922]
Reprint Address:
Aluru, NR, Univ Illinois, Urbana, IL 61801 USA.
Research Institution addresses:
[Xu, Yang; Mi, Xiaobing; Aluru, N. R.] Univ Illinois, Urbana, IL 61801 USA
E-mail Address:
aluru@illinois.edu
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Cited Reference Count:
28
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:
0003-6951
DOI:
10.1063/1.3231922
IDS Number:
497XC
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