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)
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Title:
Giant Electrorheological Effect: A Microscopic Mechanism
Authors:
Chen, SY; Huang, XX; Van der Vegt, NFA; Wen, WJ; Sheng, P
Author Full Names:
Chen, Shuyu; Huang, Xianxiang; van der Vegt, Nico F. A.; Wen, Weijia; Sheng, Ping
Source:
PHYSICAL REVIEW LETTERS 105 (4): Art. No. 046001 JUL 19 2010
Language:
English
Document Type:
Article
KeyWords Plus:
INDUCED TUNNELING CONDUCTION; MOLECULAR-DYNAMICS; FLUIDS; WATER; UREA; DENATURATION; SIMULATION
Abstract:
Electrorheological fluids constitute a type of colloids that can vary their rheological characteristics upon the application of an electric field. The recently discovered giant electrorheological (GER) effect breaks the upper bound of the traditional ER effect, but a microscopic explanation is still lacking. By using molecular dynamics to simulate the urea-silicone oil mixture trapped in a nanocontact between two polarizable particles, we demonstrate that the electric field can induce the formation of aligned (urea) dipolar filaments that bridge the two boundaries of the nanoscale confinement. This phenomenon is explainable on the basis of a 3D to 1D crossover in urea molecules' microgeometry, realized through the confinement effect provided by the oil chains. The resulting electrical energy density yields an excellent account of the observed GER yield stress variation as a function of the electric field.
Reprint Address:
Sheng, P, Hong Kong Univ Sci & Technol, Dept Phys, Kowloon, Hong Kong, Peoples R China.
Research Institution addresses:
[Chen, Shuyu; Huang, Xianxiang; Wen, Weijia; Sheng, Ping] Hong Kong Univ Sci & Technol, Dept Phys, Kowloon, Hong Kong, Peoples R China; [Chen, Shuyu; Huang, Xianxiang; Wen, Weijia; Sheng, Ping] Hong Kong Univ Sci & Technol, William Mong Inst Nano Sci & Technol, Kowloon, Hong Kong, Peoples R China; [van der Vegt, Nico F. A.] Tech Univ Darmstadt, Ctr Smart Interfaces, D-64287 Darmstadt, Germany
E-mail Address:
sheng@ust.hk
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Cited Reference Count:
30
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.105.046001
IDS Number:
627UO
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Title:
The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study
Authors:
Habenicht, BF; Paddison, SJ; Tuckerman, ME
Author Full Names:
Habenicht, Bradley F.; Paddison, Stephen J.; Tuckerman, Mark E.
Source:
JOURNAL OF MATERIALS CHEMISTRY 20 (30): 6342-6351 2010
Language:
English
Document Type:
Article
KeyWords Plus:
TRANSMISSION INFRARED-SPECTROSCOPY; POLYMER ELECTROLYTE MEMBRANES; FUEL-CELL APPLICATIONS; LIQUID WATER-SURFACE; VIBRATIONAL SPECTROSCOPY; HYDRATED MORPHOLOGIES; EXCHANGE MEMBRANES; NAFION MEMBRANE; TRANSPORT; SIMULATION
Abstract:
Model systems of perfluorosulfonic acid (PFSA) polymers exhibiting regular shaped and idealized channel morphologies were constructed by functionalizing single walled carbon nanotubes (CNTs) with -CF2SO3H groups and adding from 1 to 3H(2)O/SO3H to investigate structural and chemical factors affecting proton dissociation and transport. No a priori assumptions about either the dissociation or hydration of the protons were assumed and extensive ab initio molecular dynamics (AIMD) simulations were performed and subject to analysis. The importance of the hydrophobic environment was assessed by comparing the hydration of the protons both with and without fluorine atoms attached to the CNT walls. The AIMD trajectories showed that dissociation of the acidic proton increased with increasing density of sulfonic acid groups; however, greater densities also brought about trapping of the dissociated proton. The fluorine atoms accepted hydrogen bonds from the water molecules, stabilized h!
ydrogen bonding, and enhanced proton dissociation. The CNT systems without fluorination of the walls exhibited a propensity for the formation of Zundel cations (H5O2+), while the fluorinated systems favoured hydrated structures involving hydronium ions or hydrated H3O+ species depending on the amount of water in the system.
Reprint Address:
Paddison, SJ, Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37563 USA.
Research Institution addresses:
[Habenicht, Bradley F.; Paddison, Stephen J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37563 USA; [Tuckerman, Mark E.] NYU, Courant Inst Math Sci, Dept Chem, New York, NY 10003 USA
E-mail Address:
spaddison@utk.edu
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62
Times Cited:
0
Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary
ISSN:
0959-9428
DOI:
10.1039/c0jm00253d
IDS Number:
628UE
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Title:
Coarse-grained molecular dynamics of tetrameric transmembrane peptide bundles within a lipid bilayer
Authors:
Nguyen, THT; Rao, NZ; Schroeder, WM; Moore, PB
Author Full Names:
Nguyen, Thuy Hien T.; Rao, Niny Z.; Schroeder, William M.; Moore, Preston B.
Source:
CHEMISTRY AND PHYSICS OF LIPIDS 163 (6): 530-537 JUN 2010
Language:
English
Document Type:
Article
Author Keywords:
Ion-channel; LS2 peptide; All-atom; Tetramer bundle; WALP peptide; DMPC bilayer
KeyWords Plus:
SYNTHETIC ION-CHANNEL; INFLUENZA-A VIRUS; MEMBRANE-PROTEINS; COMPUTATIONAL DESIGN; M2 PROTEIN; SIMULATION; MODEL; WATER; DOMAIN; FORMS
Abstract:
The conformations of model transmembrane peptides are studied to understand the structural and dynamical aspects of tetrameric bundles using a series of coarse grain (CG) molecular dynamics (MD) simulations since membrane proteins play a crucial role in cell function. In this work, two different amphipathic models have been constructed using similar hydrophobic/hydrophilic characteristics with two structurally distinct morphologies to evaluate the effect of roughness and hydrophilic topology on the structure of tetrameric bundles, one class that forms an ion-channel and one class that does not. Free energy calculations of typical amphipathic peptide topologies show that using a relatively smooth surface morphology allows for a stable conformation of the tetramer bundle in a diamond formation. However, the model with side chains attached to the core in order to roughen the surface has a stable square tetramer bundle which is consistent with experimental data and all-atom (AA)!
MD simulations. Comparisons of the CG simulations with AA MD simulations are in reasonable agreement with the formation of tetrameric homo-oligomers, partitioning within the lipid bilayer and tilt angle with respect to the bilayer normal. We concluded that a square or diamond shape tetrameric homo-oligomers could be stabilized by rational design of the peptide morphology and topology of the surface, thus allowing us to tune the permeability of the bundle or channel. (C) 2010 Elsevier Ireland Ltd. All rights reserved.
Reprint Address:
Moore, PB, Univ Sci Philadelphia, Dept Chem & Biochem, 600 S 43rd St, Philadelphia, PA 19104 USA.
Research Institution addresses:
[Nguyen, Thuy Hien T.; Schroeder, William M.; Moore, Preston B.] Univ Sci Philadelphia, Dept Chem & Biochem, Philadelphia, PA 19104 USA; [Nguyen, Thuy Hien T.; Schroeder, William M.; Moore, Preston B.] Univ Sci Philadelphia, W Ctr Computat Chem & Drug Design, Philadelphia, PA 19104 USA; [Rao, Niny Z.] Philadelphia Univ, Philadelphia, PA 19144 USA
E-mail Address:
p.moore@usp.edu
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61
Times Cited:
0
Publisher:
ELSEVIER IRELAND LTD; ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND
Subject Category:
Biochemistry & Molecular Biology; Biophysics
ISSN:
0009-3084
DOI:
10.1016/j.chemphyslip.2010.04.007
IDS Number:
627IU
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Title:
A REVIEW ON CARBON NANOTUBES IN AN ENVIRONMENTAL PROTECTION AND GREEN ENGINEERING PERSPECTIVE
Authors:
Ong, YT; Ahmad, AL; Zein, SHS; Tan, SH
Author Full Names:
Ong, Yit Thai; Ahmad, Abdul Latif; Zein, Sharif Hussein Sharif; Tan, Soon Huat
Source:
BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING 27 (2): 227-242 APR-JUN 2010
Language:
English
Document Type:
Review
Author Keywords:
Carbon nanotubes; Environment; Waste water treatment; Air pollution monitoring; Biotechnologies; Renewable energy; Supercapacitors
KeyWords Plus:
MICROBIAL FUEL-CELLS; HETEROJUNCTION SOLAR-CELLS; HYDROGEN STORAGE CAPACITY; CHEMICAL-VAPOR-DEPOSITION; GLUCOSE/O-2 BIOFUEL CELL; SOLID-PHASE EXTRACTION; LARGE-SCALE PRODUCTION; GAS SENSOR; AQUEOUS-SOLUTION; ROOM-TEMPERATURE
Abstract:
Recent developments in nanotechnologies have helped to benchmark carbon nanotubes (CNTs) as one of the most studied nanomaterials. By taking advantages of CNTs extraordinary physical, chemical and electronic properties, a wide variety of applications has been proposed in various engineering fields. In this short review, the contribution of CNTs is addressed in terms of sustainable environment and green technologies perspective, such as waste water treatment, air pollution monitoring, biotechnologies, renewable energy technologies, supercapacitors and green nanocomposites. Consideration of CNTs for large scale application from the aspect of cost and potential hazards are also discussed. Based on the literature studied, CNTs pose a great potential as a promising material for application in various environmental fields.
Reprint Address:
Tan, SH, Univ Sains Malaysia, Sch Chem Engn, Engn Campus, Nibong Tebal 14300, Pulau Pinang, Malaysia.
Research Institution addresses:
[Ong, Yit Thai; Ahmad, Abdul Latif; Zein, Sharif Hussein Sharif; Tan, Soon Huat] Univ Sains Malaysia, Sch Chem Engn, Nibong Tebal 14300, Pulau Pinang, Malaysia
E-mail Address:
chshtan@eng.usm.my
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Cited Reference Count:
159
Times Cited:
0
Publisher:
BRAZILIAN SOC CHEMICAL ENG; RUA LIBERO BADARO 152-11 ANDAR, CEP 01008-90 SAO PAULO, BRAZIL
Subject Category:
Engineering, Chemical
ISSN:
0104-6632
IDS Number:
628ST
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