Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 09 NOV 2010
Number of Citing Articles: 6 new records this week (6 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Urea-Induced Drying of Carbon Nanotubes Suggests Existence of a Dry Globule-like Transient State During Chemical Denaturation of Proteins
Authors:
Das, P; Zhou, RH
Author Full Names:
Das, Payel; Zhou, Ruhong
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 114 (16): 5427-5430 APR 29 2010
Language:
English
Document Type:
Article
KeyWords Plus:
DISPERSION INTERACTIONS; HYDROPHOBIC COLLAPSE; WATER; GUANIDINIUM; TRANSPORT; MECHANISM; CHANNEL; MODEL
Abstract:
Atomistic dynamics simulations of purely hydrophobic carbon nanotubes in 8 M urea are performed to dissect the role of dispersion interactions in the denaturing power of urea. The enhanced population of urea and a paucity of water in proximity of nanotubes suggest that the stronger dispersion interaction of urea than water with nanotube triggers drying of its interior. The preferential intrusion of urea over water within nanotube interiors irrespective of their diameters directly implies a "dry globule"-like transient intermediate formation in the initial stage of protein unfolding in urea.
Reprint Address:
Zhou, RH, IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, 1101 Kitchawan Rd, Yorktown Hts, NY 10598 USA.
Research Institution addresses:
[Das, Payel; Zhou, Ruhong] IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, Yorktown Hts, NY 10598 USA
E-mail Address:
ruhongz@us.ibm.com
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Cited Reference Count:
27
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/jp911444q
IDS Number:
586FO
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Title:
Temperature-Induced Water Release and Uptake in Organic Porous Networks
Authors:
Perez-Hernandez, N; Falcao, EHL; Perez, C; Fort, D; Martin, JD; Eckert, J
Author Full Names:
Perez-Hernandez, Natalia; Falcao, Eduardo H. L.; Perez, Cirilo; Fort, Diego; Martin, Julio D.; Eckert, Juergen
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 114 (17): 5694-5699 MAY 6 2010
Language:
English
Document Type:
Article
KeyWords Plus:
BORON-NITRIDE NANOTUBE; CARBON NANOTUBES; DYNAMICS; LIQUID; PERMEATION; MOLECULES; CLUSTERS; CHANNELS; HEXAMER; PROTEIN
Abstract:
The behavior of water confined near nonpolar surfaces has important implications for a number of biological phenomena. In this type of confined environment the properties of "hydrophobicity" and "hydrophilicity" are closely related to the structure of the interfacial water, which in turn can depend on temperature in a very subtle way. Although the physical-chemical consequences of this fact have been theoretically addressed to a great extent, the underlying thermodynamic question is still widely discussed. Accordingly we performed thermogravimetric analysis and variable-temperature powder X-ray diffraction studies on representative hydrogen bonding organic pores occupied by water. The results indicate that a hydrophilic-to-hydrophobic transition of the inner surface of the pores occurs upon increasing temperature, which may be attributed to a strong influence of the dynamics and thermodynamics of local water molecules on the surface affinity of the pores. The relevance of ou!
r findings to the understanding of the phenomenon of water transport in natural pores is discussed.
Reprint Address:
Perez-Hernandez, N, Inst Invest Quim, Avda Amer Vespucio 49, Seville 41092, Spain.
Research Institution addresses:
[Perez-Hernandez, Natalia; Fort, Diego; Martin, Julio D.] Inst Invest Quim, Seville 41092, Spain; [Falcao, Eduardo H. L.; Eckert, Juergen] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA; [Perez, Cirilo] Univ La Laguna, Inst Bioorgan, CSIC, E-38206 Tenerife, Spain
E-mail Address:
natalia.perez@iiq.csic.es; juergen.eckert@mrl.ucsb.edu
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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/jp911930k
IDS Number:
588FR
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Title:
Molecular Dynamics Simulation of Salt Rejection in Model Surface-Modified Nanopores
Authors:
Goldsmith, J; Martens, CC
Author Full Names:
Goldsmith, Jacob; Martens, Craig C.
Source:
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1 (2): 528-535 JAN 21 2010
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBE MEMBRANES; WATER PERMEATION; BROWNIAN MOTORS; TRANSPORT; CHANNEL; FUNCTIONALIZATION; NANOFILTRATION; AQUAPORIN-1; ENERGETICS; MECHANISM
Abstract:
This Letter describes molecular dynamics simulations of pressure induced flow of water and aqueous salt solutions through model nanopores. The systems studied are comprised of (n,n) carbon nanotubes (CNT) that span a membrane constructed of parallel graphene walls separating two solutions reserviors. We emply this system as an idealized model of surface modified nanoporous membranes and thus, both native hydrophobic CNT and nanotubes with artificial surface partial charge patterns are considered. The dependence of the fluxes of water and ions on the nanopore size, nanopore charge patterns, and pressure difference are explored using nonequilibrium molecular dynamics simulation. We demonstrate size-and structure-dependent salt rejection and show evidence of salt flux rectification for our asymmetric nanopore model.
Reprint Address:
Martens, CC, Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
Research Institution addresses:
[Goldsmith, Jacob; Martens, Craig C.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
E-mail Address:
cmartens@uci.edu
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Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
ISSN:
1948-7185
DOI:
10.1021/jz900173w
IDS Number:
588BC
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Title:
Flow-induced instability and bifurcation of carbon nanotubes
Authors:
He, XQ; Yan, Y; Zhang, LX
Author Full Names:
He, X. Q.; Yan, Y.; Zhang, L. X.
Source:
FMA '09: PROCEEDINGS OF THE 7TH IASME / WSEAS INTERNATIONAL CONFERENCE ON FLUID MECHANICS AND AERODYNAMICS : 21-27 2009
Language:
English
Document Type:
Proceedings Paper
Author Keywords:
Carbon nanotubes; Instability; Critical flow velocities; Elastic beam model; Pitchfork bifurcation; Hopf bifurcation
KeyWords Plus:
FLUID-FLOW; NETWORKS; STRENGTH
Abstract:
Carbon nanotubes (CNTs) show great potential for use in nanofluidic devices. Based on an elastic beam model, this paper studies the flow-induced structural instability and bifurcations of CNTs conveying fluids. Explicit formulas have been obtained for the solution of dynamic description of CNTs in which fluids flow. Based on the obtained solutions, the critical flow velocities for Pitchfork bifurcation and Hopf bifurcation have been determined by using the elastic beam model. The results indicate that the critical flow velocities for the structural instability are inversely proportional to the aspect ratio (L/R-out) of the CNT. The effect of the size of CNTs and the surrounding elastic matrix on the instability and divergence of CNT-fluid system has been discussed in detail.
Reprint Address:
He, XQ, City Univ Hong Kong, Dept Bldg & Construct, Tat Chee Ave, Kowloon, Hong Kong, Peoples R China.
Research Institution addresses:
[He, X. Q.] City Univ Hong Kong, Dept Bldg & Construct, Kowloon, Hong Kong, Peoples R China
E-mail Address:
bcxqhe@cityu.edu.hk
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Times Cited:
0
Publisher:
WORLD SCIENTIFIC AND ENGINEERING ACAD AND SOC; AG LOANNOU THEOLOGOU 17-23, 15773 ZOGRAPHOU, ATHENS, GREECE
IDS Number:
BOI16
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Title:
Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study
Authors:
Shim, Y; Kim, HJ
Author Full Names:
Shim, Youngseon; Kim, Hyung J.
Source:
ACS NANO 4 (4): 2345-2355 APR 2010
Language:
English
Document Type:
Article
Author Keywords:
supercapacitor; electric double layer; ionic liquid; imidazolium ion; carbon nanotube; micropore; molecular dynamics simulations; specific capacitance
KeyWords Plus:
ELECTRICAL DOUBLE-LAYER; MOLECULAR-DYNAMICS SIMULATION; TEMPERATURE MOLTEN-SALTS; ELECTROCHEMICAL CAPACITORS; DIFFERENTIAL CAPACITANCE; SOLVATION DYNAMICS; ELECTROLYTES; CONDUCTIVITY; RELAXATION; INTERFACES
Abstract:
Supercapacitors composed of carbon nanotube (CNT) micropores in the room-temperature ionic liquid (RTIL) 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI+BF4-) are studied via molecular dynamics (MD) computer simulations. It is found that the distribution of RTIL ions inside the micropore varies significantly with the pore size. Internal solvation of small (6,6) and (7,7) CNTs with an electrified interior wall is effected almost exclusively via counterions. Surprisingly, these counterions, even though they all have the same charge, lead to a charge density characterized by multiple layers with alternating signs. This intriguing feature is attributed to the extended nature of RTIL ion charge distributions, which result in charge separation through preferential orientation inside the electrified nanotubes. In the case of larger (10,10) and (15,15) CNTs, counterions and co-ions develop multilayer solvation structures. The specific capacitance normalized to the pore surface ar!
ea is found to increase as the CNT diameter decreases from (15,15) to (7,7). As the pore site further reduces from (6,6)10 (5,5), however, the specific capacitance diminishes rapidly. These findings are in excellent agreement with recent experiments with carbon-based materials. A theoretical model based on multiple charge layers is proposed to understand both the MD and experimental results.
Reprint Address:
Kim, HJ, Carnegie Mellon Univ, Dept Chem, 4400 5th Ave, Pittsburgh, PA 15213 USA.
Research Institution addresses:
[Shim, Youngseon; Kim, Hyung J.] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA; [Shim, Youngseon] Seoul Natl Univ, Dept Chem, Seoul 151747, South Korea; [Kim, Hyung J.] Korea Inst Adv Study, Sch Computat Sci, Seoul 130722, South Korea
E-mail Address:
hjkim@cmu.edu
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Cited Reference Count:
51
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/nn901916m
IDS Number:
586ZX
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Title:
Hydrophobic Peptide Channels and Encapsulated Water Wires
Authors:
Raghavender, US; Kantharaju; Aravinda, S; Shamala, N; Balaram, P
Author Full Names:
Raghavender, Upadhyayula S.; Kantharaju; Aravinda, Subrayashastry; Shamala, Narayanaswamy; Balaram, Padmanabhan
Source:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (3): 1075-1086 JAN 27 2010
Language:
English
Document Type:
Article
KeyWords Plus:
ASSEMBLING ORGANIC NANOTUBES; TRANSMEMBRANE ION CHANNELS; M2 PROTON CHANNEL; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURES; RHODOBACTER-SPHAEROIDES; BIOMOLECULAR SYSTEMS; CARBONIC-ANHYDRASE; NAK CHANNEL; CHAIN
Abstract:
Peptide nanotubes with filled and empty pores and close-packed structures are formed in closely related pentapeptides. Enantiomorphic sequences, Boc-(D)Pro-Aib-Xxx-Aib-Val-OMe (Xxx = Leu, 1; Val, 2; Ala, 3; Phe, 4) and Boc-Pro-Aib-(D)Xxx-Aib-(D)Val-OMe ((XXX)-X-D = (D)Leu, 5; (D)Val, 6; (D)Ala, 7; (D)Phe, 8), yield molecular structures with a very similar backbone conformation but varied packing patterns in crystals. Peptides 1, 2, 5, and 6 show tubular structures with the molecules self-assembling along the crystallographic six-fold axis (c-axis) and revealing a honeycomb arrangement laterally (ab plane). Two forms of entrapped water wires have been characterized in 2: 2a with d(O center dot center dot center dot O) = 2.6 angstrom and 2b with d(O center dot center dot center dot O) = 3.5 angstrom. The latter is observed in 6 (6a) also. A polymorphic form of 6 (6b), grown from a solution of methanol-water, was observed to crystallize in a monoclinic system as a close-packed !
structure. Single-file water wire arrangements encapsulated inside hydrophobic channels formed by peptide nanotubes could be established by modeling the published structures in the cases of a cyclic peptide and a dipeptide. In all the entrapped water wires, each water molecule is involved in a hydrogen bond with a previous and succeeding water molecule. The O-H group of the water not involved in any hydrogen bond does not seem to be involved in an energetically significant interaction with the nanotube interior, a general feature of the one-dimensional water wires encapsulated in hydrophobic environements. Water wires in hydrophobic channels are contrasted with the single-file arrangements in amphipathic channels formed by aquaporins.
Reprint Address:
Shamala, N, Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India.
Research Institution addresses:
[Raghavender, Upadhyayula S.; Aravinda, Subrayashastry; Shamala, Narayanaswamy] Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India; [Kantharaju; Balaram, Padmanabhan] Indian Inst Sci, Mol Biophys Unit, Bangalore 560012, Karnataka, India
E-mail Address:
shamala@physics.iisc.ernet.in; pb@mbu.iisc.ernet.in
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Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
0002-7863
DOI:
10.1021/ja9083978
IDS Number:
562VZ
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