Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 09 NOV 2010
Number of Citing Articles: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Tunable Water Channels with Carbon Nanoscrolls
Authors:
Shi, XH; Cheng, Y; Pugno, NM; Gao, HJ
Author Full Names:
Shi, Xinghua; Cheng, Yuan; Pugno, Nicola M.; Gao, Huajian
Source:
SMALL 6 (6): 739-744 MAR 22 2010
Language:
English
Document Type:
Article
Author Keywords:
graphene; ion channels; molecular dynamics; nanostructures; water channels
KeyWords Plus:
PARTICLE MESH EWALD; MOLECULAR-DYNAMICS; HYDROGEN STORAGE; ELECTRIC-FIELDS; NANOTUBES; TRANSPORT; CONDUCTION; MEMBRANES; ROUTE
Abstract:
Molecular dynamics simulations and theoretical analyses are performed to show that the flow rate of water through the core of carbon nanoscrolls (CNSs) can be adjusted over a broad range through the effective surface energy, which in turn can be tuned by an applied DC or AC electric field. The results suggest that the CNSs hold great promise for applications such as tunable water and ion channels, nanofluidic devices, and nanofilters, as well as tunable gene- and drug-delivery systems.
Reprint Address:
Gao, HJ, Brown Univ, Div Engn, 610 Barus & Holley,182 Hope St, Providence, RI 02912 USA.
Research Institution addresses:
[Shi, Xinghua; Gao, Huajian] Brown Univ, Div Engn, Providence, RI 02912 USA; [Cheng, Yuan] Inst High Performance Comp, Singapore 138632, Singapore; [Pugno, Nicola M.] Politecn Torino, Dept Struct Engn, I-10129 Turin, Italy
E-mail Address:
Huajian_Gao@brown.edu
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Cited Reference Count:
37
Times Cited:
0
Publisher:
WILEY-V C H VERLAG GMBH; PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY
Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
ISSN:
1613-6810
DOI:
10.1002/smll.200902286
IDS Number:
578MD
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Title:
Guest-free monolayer clathrate and its coexistence with two-dimensional high-density ice
Authors:
Bai, J; Angell, CA; Zeng, XC
Author Full Names:
Bai, Jaeil; Angell, C. Austen; Zeng, Xiao Cheng
Source:
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107 (13): 5718-5722 MAR 30 2010
Language:
English
Document Type:
Article
Author Keywords:
2D high-density ice; 2D low-density ice; 2D monolayer ice clathrate; Ostwald rule of stages; tensile limit of 2D liquid
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATION; LIQUID WATER; GLASSY WATER; THERMODYNAMIC STABILITY; NEGATIVE PRESSURES; HYDRATE; TRANSITION; NUCLEATION; PHASE; GROWTH
Abstract:
Three-dimensional (3D) gas clathrates are ice-like but distinguished from bulk ices by containing polyhedral nano-cages to accommodate small gas molecules. Without space filling by gas molecules, standalone 3D clathrates have not been observed to form in the laboratory, and they appear to be unstable except at negative pressure. Thus far, experimental evidence for guest-free clathrates has only been found in germanium and silicon, although guest-free hydrate clathrates have been found, in recent simulations, able to grow from cold stretched water, if first nucleated. Herein, we report simulation evidence of spontaneous formation of monolayer clathrate ice, with or without gas molecules, within hydrophobic nano-slit at low temperatures. The guest-free monolayer clathrate ice is a low-density ice (LDI) whose geometric pattern is identical to Archimedean 4 . 8(2)-truncated square tiling, i.e. a mosaic of tetragons and octagons. At large positive pressure, a second phase of 2D m!
onolayer ice, i.e. the puckered square high-density ice (HDI) can form. The triple point of the LDI/liquid/HDI three-phase coexistence resembles that of the ice-I-h/water/ice-III three-phase coexistence. More interestingly, when the LDI is under a strong compression at 200 K, it transforms into the HDI via a liquid intermediate state, the first direct evidence of Ostwald's rule of stages at 2D. The tensile limit of the 2D LDI and water are close to that of bulk ice-I-h and laboratory water.
Reprint Address:
Zeng, XC, Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA.
Research Institution addresses:
[Bai, Jaeil; Zeng, Xiao Cheng] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA; [Bai, Jaeil; Zeng, Xiao Cheng] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA; [Angell, C. Austen] Arizona State Univ, Dept Chem, Tempe, AZ 85287 USA
E-mail Address:
xczeng@phase2.unl.edu
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46
Times Cited:
0
Publisher:
NATL ACAD SCIENCES; 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA
Subject Category:
Multidisciplinary Sciences
ISSN:
0027-8424
DOI:
10.1073/pnas.0906437107
IDS Number:
576QA
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Title:
Principles of conduction and hydrophobic gating in K+ channels
Authors:
Jensen, MO; Borhani, DW; Lindorff-Larsen, K; Maragakis, P; Jogini, V; Eastwood, MP; Dror, RO; Shaw, DE
Author Full Names:
Jensen, Morten O.; Borhani, David W.; Lindorff-Larsen, Kresten; Maragakis, Paul; Jogini, Vishwanath; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.
Source:
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107 (13): 5833-5838 MAR 30 2010
Language:
English
Document Type:
Article
Author Keywords:
ion channel; ion permeation; membrane; electrophysiology; dewetting
KeyWords Plus:
POTASSIUM CHANNEL; ION CONDUCTION; SELECTIVITY FILTER; CRYSTAL-STRUCTURE; ACTIVATION GATE; VOLUME CHANGES; VOLTAGE; WATER; ENERGETICS; DYNAMICS
Abstract:
We present the first atomic-resolution observations of permeation and gating in a K+ channel, based on molecular dynamics simulations of the Kv1.2 pore domain. Analysis of hundreds of simulated permeation events revealed a detailed conduction mechanism, resembling the Hodgkin-Keynes "knock-on" model, in which translocation of two selectivity filter-bound ions is driven by a third ion; formation of this knock-on intermediate is rate determining. In addition, at reverse or zero voltages, we observed pore closure by a novel "hydrophobic gating" mechanism: A dewetting transition of the hydrophobic pore cavity-fastest when K+ was not bound in selectivity filter sites nearest the cavity-caused the open, conducting pore to collapse into a closed, nonconducting conformation. Such pore closure corroborates the idea that voltage sensors can act to prevent pore collapse into the intrinsically more stable, closed conformation, and it further suggests that molecular-scale dewetting facil!
itates a specific biological function: K+ channel gating. Existing experimental data support our hypothesis that hydrophobic gating may be a fundamental principle underlying the gating of voltage-sensitive K+ channels. We suggest that hydrophobic gating explains, in part, why diverse ion channels conserve hydrophobic pore cavities, and we speculate that modulation of cavity hydration could enable structural determination of both open and closed channels.
Reprint Address:
Shaw, DE, DE Shaw Res, New York, NY 10036 USA.
Research Institution addresses:
[Jensen, Morten O.; Borhani, David W.; Lindorff-Larsen, Kresten; Maragakis, Paul; Jogini, Vishwanath; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.] DE Shaw Res, New York, NY 10036 USA; [Shaw, David E.] Columbia Univ, Ctr Computat Biol & Bioinformat, New York, NY 10032 USA
E-mail Address:
David.Shaw@DEShawResearch.com
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59
Times Cited:
0
Publisher:
NATL ACAD SCIENCES; 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA
Subject Category:
Multidisciplinary Sciences
ISSN:
0027-8424
DOI:
10.1073/pnas.0911691107
IDS Number:
576QA
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Title:
Separation of gases from gas-water mixtures using carbon nanotubes
Authors:
Lee, J; Aluru, NR
Author Full Names:
Lee, Joonho; Aluru, N. R.
Source:
APPLIED PHYSICS LETTERS 96 (13): Art. No. 133108 MAR 29 2010
Language:
English
Document Type:
Article
Author Keywords:
adsorption; carbon nanotubes; diffusion; mixtures; molecular dynamics method
KeyWords Plus:
MOLECULAR-DYNAMICS METHOD; HYDROGEN; SIMULATIONS; SOLUBILITY; ADSORPTION; DIFFUSION; TRANSPORT; STORAGE; FLOW
Abstract:
We investigate equilibrium transport of gas-water mixtures, such as CO2-water, O-2-water and H-2-water mixtures, in carbon nanotubes using molecular dynamics simulations. Our results indicate that gases are selectively physisorbed in carbon nanotubes forming single-file gas chains. Once the single-file gas chains are formed, they prevent entry of water into the nanotube, suggesting that the presence of gas molecules can significantly affect the equilibrium transport of water in carbon nanotubes. The diffusion of single-file gas chains in nanotubes for gas-water mixtures is found to be lower compared to the single-file diffusion of gases in gas-only cases.
Reprint Address:
Aluru, NR, Univ Illinois Urbana Champaign, Dept Mech Sci & Engn, Beckman Inst Adv Sci & Technol, Urbana, IL 61801 USA.
Research Institution addresses:
[Lee, Joonho; Aluru, N. R.] Univ Illinois Urbana Champaign, Dept Mech Sci & Engn, Beckman Inst Adv Sci & Technol, Urbana, IL 61801 USA
E-mail Address:
aluru@illinois.edu
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Cited Reference Count:
24
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:
10.1063/1.3374363
IDS Number:
578EC
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