Citation Alerts

Thursday, October 1, 2009

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Mechanism of water permeation through modified carbon nanotubes as a model for peptide nanotube channels

Authors:
Alizadeh, A; Parsafar, GA; Ejtehadi, MR

Author Full Names:
Alizadeh, Ali; Parsafar, Golam Abbas; Ejtehadi, Mohammad Reza

Source:
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 6 (10-11): 926-941 2009

Language:
English

Document Type:
Proceedings Paper

Author Keywords:
carbon nanotube; molecular dynamic simulation; permeation; water channel

KeyWords Plus:
MOLECULAR-DYNAMICS; GRAMICIDIN-A; MEMBRANES; SELF; TRANSPORT; FUNCTIONALIZATION; TRANSISTORS; CONDUCTION; DIFFUSION; ION

Abstract:
It is of interest to explore transfer of fluid through nanopores because of widespread applications for such systems. Carbon Nanotubes (CNTs) with their exceptional properties are the best candidates as building blocks for nanostructures. Water transfer in lots of biological systems acts as an important role for keeping the tissue working properly. Peptide nanotube is one of the best biological channels which was proposed recently. While the mechanism of water permeation through channels is very complex, however, investigations such as effect of charge distributions and temperature on water permeation could shed light on the determinants of water and proton conduction rates in biological water channels. A neutral and two different charge-distributed CNTs have been used to investigate the effect of charge distribution on water permeation as well as investigation of the mechanism of water permeation through them. The charge distribution on CNTs is in accordance with peptide na!
notube channels. We have investigated both the osmotic and diffusion permeations in two possible model systems, We have applied a pressure gradient (about 0.12-0.14 MPa/13.4 angstrom) on the systems for applying a chemical potential difference to explore the osmotic permeation. The diffusion permeation is obtained using no pressure difference. The amount of permeation for one model system was inconsistent with the continuous-time random-walk (CTRW) model. The charge distribution in this model prevents water molecules to flip around which shows that the main part of diffusion and permeation mechanism is flipping the water molecules according to water charge interaction. We have also investigated the effect of temperature on water permeation in the range of 280 K to 370 K. An interesting result is an abrupt increase in number of diffusion permeation around 340 K.

Reprint Address:
Parsafar, GA, Sharif Univ Technol, Dept Chem, Azadi Ave, Tehran 11365, Iran.

Research Institution addresses:
[Alizadeh, Ali; Parsafar, Golam Abbas] Sharif Univ Technol, Dept Chem, Tehran 11365, Iran; [Alizadeh, Ali; Parsafar, Golam Abbas] Sharif Univ Technol, Inst Nanosci & Nanotechnol, Tehran 11365, Iran; [Ejtehadi, Mohammad Reza] Sharif Univ Technol, Dept Phys, Tehran 11365, Iran

E-mail Address:
Alializadeh@mehr.sharif.edu; Parsafar@sharif.edu; Ejtehadi@sharif.edu

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Cited Reference Count:
53

Times Cited:
0

Publisher:
INDERSCIENCE ENTERPRISES LTD; WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 896, CH-1215 GENEVA, SWITZERLAND

Subject Category:
Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1475-7435

IDS Number:
494XF

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ISI Web of Knowledge Alert - Holt JK

ISI Web of Knowledge Citation Alert

Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
Alert Expires: 18 OCT 2009
Number of Citing Articles: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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PT J
*Record 1 of 2.
L5 <http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;UT=000269887100012>
*Order Full Text [ ]
AU Leung, K
Rempe, SB
AF Leung, Kevin
Rempe, Susan B.
TI Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular
Dynamics Simulations
SO JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
LA English
DT Article
DE Nanopores; Electrolytes; Ion Channels; Non-Equilibrium Molecular
Dynamics; Pressure-Driven; Potential of Mean Force
ID CARBON NANOTUBE MEMBRANES; WATER TRANSPORT; CHANNELS; RECTIFICATION;
POTENTIALS; HYDRATION
AB We perform pressure-driven non-equilibrium molecular dynamics (MID)
simulations to drive a 1.0 M NaCl electrolyte through a dipole-lined
smooth nanopore of diameter 12 A penetrating a model membrane. We show
that partial, about 70-80%, Cl- rejection is achieved at a similar to
68 atmosphere pressure. At the high water flux achieved in these model
nanopores, which are particularly pertinent to atomistically smooth
carbon nanotube membranes that permit fast water transport, the ion
rejection ratio decreases with increasing water flux. The computed
potential of mean force of Cl- frozen inside the nanopore reveals a
barrier of 6.4 kcal/mol in 1.0 M NaCl solution. The Cl- permeation
occurs despite the barrier, and this is identified as a dynamical
effect, with ions carried along by the water flux. Na+-CI- ion-pairing
or aggregation near the pore entrance and inside the pore, where the
dielectric screening is weaker than in bulk water, is critical to Cl-
permeation. We also consider negative charges decorating the rim and
the interior of the pore instead of dipoles, and find that, with
sufficient pressure, Cl- from a 1.0 M NaCl solution readily passes
through such nanopores.
C1 [Leung, Kevin; Rempe, Susan B.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Leung, K, Sandia Natl Labs, MS 1415 & 0895, Albuquerque, NM 87185 USA.
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NR 32
TC 0
PU AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA
91381-1439 USA
SN 1546-1955
DI 10.1166/jctn.2009.1250
PD AUG
VL 6
IS 8
SI Sp. Iss. SI
BP 1948
EP 1955
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
GA 495JL
UT ISI:000269887100012
ER

PT J
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AU Meshot, ER
Plata, DL
Tawfick, S
Zhang, YY
Verploegen, EA
Hart, AJ
AF Meshot, Eric R.
Plata, Desiree L.
Tawfick, Sameh
Zhang, Yongyi
Verploegen, Eric A.
Hart, A. John
TI Engineering Vertically Aligned Carbon Nanotube Growth by Decoupled
Thermal Treatment of Precursor and Catalyst
SO ACS NANO
LA English
DT Article
DE carbon nanotube; aligned; kinetics; catalyst; X-ray scattering;
chemical vapor deposition
ID CHEMICAL-VAPOR-DEPOSITION; DIFFUSION-CONTROLLED KINETICS; IN-SITU
MEASUREMENTS; MICELLAR THIN-FILMS; EMISSION PROPERTIES;
METAL-CATALYSTS; SMALL-DIAMETER; AREAL DENSITY; PARTICLE-SIZE; ARRAY
GROWTH
AB We study synthesis of vertically aligned carbon nanotube (CNT)
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diameter and structural quality of the CNTs and enables tuning of the
kinetics for efficient growth to forest heights of several millimeters.
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C2H4/H-2 reactant mixture significantly changes the growth rate and
terminal forest height but does not change the CNT diameter.
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quality monotonically increases with T-s yet decreases with T-p and
forests grown by this decoupled method have significantly higher
quality than those grown using a conventional single-zone tube furnace.
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population of hydrocarbon species, and a nonmonotonic relationship
between catalyst lifetime and T-p suggests that certain carbon species
either enhance or inhibit CNT growth. However, the forest height
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thereby indicating that a common mechanism of growth termination may be
present over a wide range of process conditions.
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[Plata, Desiree L.] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA.
[Plata, Desiree L.] Woods Hole Oceanog Inst, Marine Chem & Geochem Dept, Woods Hole, MA 02543 USA.
[Verploegen, Eric A.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
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NR 64
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
DI 10.1021/nn900446a
PD SEP
VL 3
IS 9
BP 2477
EP 2486
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 496PY
UT ISI:000269988600008
ER

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Thursday, September 24, 2009

ISI Web of Knowledge Alert - Ghosh, S

ISI Web of Knowledge Citation Alert

Cited Article: Ghosh, S. Carbon nanotube flow sensors
Alert Expires: 22 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Electrooptic and dielectric properties of ferroelectric liquid crystal/single walled carbon nanotubes dispersions confined in thin cells

Authors:
Podgornov, FV; Suvorova, AM; Lapanik, AV; Haase, W

Author Full Names:
Podgornov, Fedor V.; Suvorova, Anastasia M.; Lapanik, Artsiom V.; Haase, Wolfgang

Source:
CHEMICAL PHYSICS LETTERS 479 (4-6): 206-210 SEP 17 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CRYSTALS; FIELD

Abstract:
Electrooptic and dielectric properties of ferroelectric liquid crystals/chiral carbon nanotubes dispersions were investigated. It was demonstrated that even a small amount of chiral single walled carbon nanotubes affects greatly the performance of ferroelectric liquid crystal cells. Particularly, the spontaneous polarization, the Goldstone mode dielectric strength and the rise time are decreased in doped cells.
The experimental results are explained by two effects. First, the spontaneous polarization of the FLC is screened by the pi-pi electron system of the carbon nanotube. Secondly, pi electrons trap the ionic impurities which results in significant modification of the internal electric field inside the cells. (c) 2009 Elsevier B.V. All rights reserved.

Reprint Address:
Podgornov, FV, S Ural State Univ, Dept Phys, Lenin Ave 76, Chelyabinsk 454080, Russia.

Research Institution addresses:
[Podgornov, Fedor V.; Suvorova, Anastasia M.] S Ural State Univ, Dept Phys, Chelyabinsk 454080, Russia; [Podgornov, Fedor V.; Lapanik, Artsiom V.; Haase, Wolfgang] Tech Univ Darmstadt, Eduard Zintl Inst Inorgan & Phys Chem, D-64287 Darmstadt, Germany

E-mail Address:
fedorpod@yahoo.de

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Cited Reference Count:
22

Times Cited:
0

Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical

ISSN:
0009-2614

DOI:
10.1016/j.cplett.2009.08.005

IDS Number:
493GQ

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ISI Web of Knowledge Alert - Holt JK

ISI Web of Knowledge Citation Alert

Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
Alert Expires: 18 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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FN ISI Export Format
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PT J
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L5 <http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;UT=000269699400034>
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AU Mu, MF
Clarke, N
Composto, RJ
Winey, KI
AF Mu, Minfang
Clarke, Nigel
Composto, Russell J.
Winey, Karen I.
TI Polymer Diffusion Exhibits a Minimum with Increasing Single-Walled
Carbon Nanotube Concentration
SO MACROMOLECULES
LA English
DT Article
ID ELECTRICAL-CONDUCTIVITY; ENTANGLED POLYMERS; MOLECULAR-WEIGHT;
NANOCOMPOSITES; REPTATION; CHAIN; MELTS; COMPOSITES; STABILITY; NETWORKS
AB Nanoparticles present a new frontier for understanding polymer dynamics
in complex, nanoscale environments. We report that the addition of
single-walled carbon nanotubes(SWCNTs) produces a minimum in the
diffusion coefficient with increasing nanoparticle concentration, phi.
Initially, tracer diffusion coefficients (D) are suppressed with
increasing phi and then increase beyond a critical concentration,
phi(crit) < 1 vol %. Shorter tracer chains exhibit a greater slowing
down than longer chains, whereas longer matrix chains decrease the
value of phi(crit). The experimental results are discussed in terms of
locally anisotropic diffusion perpendicular and parallel to the
nanotube Filler and Simulated using a trap model that defines a trap
size and the extent of slowing perpendicular to the cylindrical trap.
The simulated diffusion coefficients capture both the initial decrease
in D attributed to isolated traps and the recovery of D above phi(crit)
corresponding to trap percolation. Nanoparticles influence polymer
diffusion in fascinating ways and will refine our understanding of
polymer reptation and might also inform the study of biopolymer
diffusion in living systems.
C1 [Mu, Minfang; Composto, Russell J.; Winey, Karen I.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.
[Clarke, Nigel] Univ Durham, Dept Chem, Durham DH1 3LE, England.
RP Winey, KI, Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St,
Philadelphia, PA 19104 USA.
EM winey@seas.upenn.edu
CR AJAYAN PM, 2003, NANOCOMPOSITE SCI TE
CLARKE N, 2006, MACROMOLECULES, V39, P1290, DOI 10.1021/ma051973s
COMPOSTO RJ, 1987, NATURE, V328, P234
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CRANK J, 1975, MATH DIFFUSION
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10.1002/polb.20925
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NR 38
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0024-9297
DI 10.1021/ma901122s
PD SEP 22
VL 42
IS 18
BP 7091
EP 7097
SC Polymer Science
GA 492YR
UT ISI:000269699400034
ER

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ISI Web of Knowledge Alert - Majumder M

ISI Web of Knowledge Citation Alert

Cited Article: Majumder M. Nanoscale hydrodynamics - Enhanced flow in carbon nanotubes
Alert Expires: 18 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Nanotube Boiler: Attogram Copper Evaporation Driven by Electric Current, Joule Heating, Charge, and Ionization

Authors:
Dong, LX; Tao, XY; Hamdi, M; Zhang, L; Zhang, XB; Ferreira, A; Nelson, BJ

Author Full Names:
Dong, Lixin; Tao, Xinyong; Hamdi, Mustapha; Zhang, Li; Zhang, Xiaobin; Ferreira, Antoine; Nelson, Bradley J.

Source:
IEEE TRANSACTIONS ON NANOTECHNOLOGY 8 (5): 565-568 SEP 2009

Language:
English

Document Type:
Article

Author Keywords:
Carbon nanotube; nanoboiler; nanofluidics; nanorobotic manipulation; transmission electron microscope

KeyWords Plus:
FILLED CARBON NANOTUBES; DEPOSITION; BEAM; BEHAVIOR; SCALE; FLOW

Abstract:
Controlled copper evaporation at attogram level from individual carbon nanotube (CNT) vessels, which we call nanotube boilers, is investigated experimentally and theoretically. We compared the evaporation modes induced by electric current, Joule heating, charge, and ionization in these CNT boilers, which can serve as sources for mass transport and deposition in nanofluidic systems. Experiments and molecular dynamics simulations show that the most effective method for evaporation is by positively ionizing the encapsulated copper; therefore, an electrostatic field can be used to guide the flow.

Reprint Address:
Dong, LX, Michigan State Univ, E Lansing, MI 48824 USA.

Research Institution addresses:
[Zhang, Li; Nelson, Bradley J.] ETH, Swiss Fed Inst Technol Zurich, Inst Robot & Intelligent Syst, CH-8092 Zurich, Switzerland; [Tao, Xinyong; Zhang, Xiaobin] Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China; [Hamdi, Mustapha; Ferreira, Antoine] ENSI, Inst PRISME, F-18000 Bourges, France

E-mail Address:
ldong@ethz.ch; xinyongtao@gmail.com; mfhamdi@gmail.com; lizhang@ethz.ch; zhangxb@zju.edu.cn; antoine.ferreira@ensi-bourges.fr; bnelson@ethz.ch

Cited References:
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Cited Reference Count:
23

Times Cited:
0

Publisher:
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC; 445 HOES LANE, PISCATAWAY, NJ 08855 USA

Subject Category:
Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied

ISSN:
1536-125X

DOI:
10.1109/TNANO.2009.2026172

IDS Number:
492UC

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Thursday, September 17, 2009

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 3 new records this week (3 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
NONLINEAR VIBRATION CHARACTERISTICS OF FLUID-FILLED DOUBLE-WALLED CARBON NANOTUBES

Authors:
Yan, Y; Wang, WQ; Zhang, LX

Author Full Names:
Yan, Y.; Wang, W. Q.; Zhang, L. X.

Source:
MODERN PHYSICS LETTERS B 23 (22): 2625-2636 AUG 2009

Language:
English

Document Type:
Article

Author Keywords:
Nonlinear vibration; amplitude-frequency curve; fluid-filled double-walled carbon nanotubes; Donnell's cylindrical shell model

KeyWords Plus:
CYLINDRICAL-SHELLS; ELASTIC MEDIUM; FLOW; PREDICTION; PRESSURE; DYNAMICS; MODEL; SCALE; TUBES

Abstract:
Nonlinear vibration behaviors of double-walled carbon nanotubes (DWCNTs) with fluid inside the inner tube are investigated based on Donnell's cylindrical shell model and the more refined van der Waals (vdW) interaction formula. The Galerkin method and harmonic balance method are used to study the issue. The results obtained show that the radial vibrational modes of simply supported DWCNTs have twice the dynamical mode transitions as the frequency increases. The transitions correspond to twice the noncoaxial vibrations which play a critical role in electronic and transport properties of CNTs. Moreover, comparisons of the dynamical behaviors of fluid-filled DWCNTs with different wave numbers, radii and aspect ratios demonstrate that the amplitude-frequency curve topological forms are identical. Meanwhile, it is also concluded that the existence of fluid is significant for the value of amplitude ratio corresponding to noncoaxial vibration whereas it does not change the nonlinea!
r vibrating topological pattern of amplitude-frequency curves.

Reprint Address:
Yan, Y, Kunming Univ Sci & Technol, Dept Engn Mech, Kunming 650051, Yunnan, Peoples R China.

Research Institution addresses:
[Yan, Y.; Wang, W. Q.; Zhang, L. X.] Kunming Univ Sci & Technol, Dept Engn Mech, Kunming 650051, Yunnan, Peoples R China

Cited References:
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GAO YH, 2002, NATURE, V415, P599.
HE XQ, 2005, INT J SOLIDS STRUCT, V42, P6032, DOI 10.1016/j.ijsolstr.2005.03.045.
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Cited Reference Count:
39

Times Cited:
0

Publisher:
WORLD SCIENTIFIC PUBL CO PTE LTD; 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE

Subject Category:
Physics, Applied; Physics, Condensed Matter; Physics, Mathematical

ISSN:
0217-9849

DOI:
10.1142/S0217984909020746

IDS Number:
491PZ

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Title:
A reappraisal of the computational modelling of carbon nanotubes conveying viscous fluid

Authors:
Wang, L; Ni, Q

Author Full Names:
Wang, L.; Ni, Q.

Source:
MECHANICS RESEARCH COMMUNICATIONS 36 (7): 833-837 OCT 2009

Language:
English

Document Type:
Article

Author Keywords:
Carbon nanotube; Viscous fluid; Instability; Critical flow velocity

KeyWords Plus:
INSTABILITY; VIBRATION; FLOW; STORAGE; SCALE

Abstract:
By using the Euler-Bernoulli classical beam theory to model the nanotube as a continuum structure, a reevaluation of the computational modelling of carbon nanotubes conveying viscous fluid is undertaken in this paper, with some fresh insights as to if the viscosity of flowing fluid does influence the free vibration of the nanotube. It is found that during the flow of a fluid through a nanotube, modelled as a continuum beam, the effect of viscosity of flowing fluid on the vibration and instability of CNTs can be ignored. (C) 2009 Elsevier Ltd. All rights reserved.

Reprint Address:
Wang, L, Huazhong Univ Sci & Technol, Dept Mech, Wuhan 430074, Peoples R China.

Research Institution addresses:
[Wang, L.; Ni, Q.] Huazhong Univ Sci & Technol, Dept Mech, Wuhan 430074, Peoples R China

E-mail Address:
wanglinfliping@sohu.com

Cited References:
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Cited Reference Count:
27

Times Cited:
0

Publisher:
PERGAMON-ELSEVIER SCIENCE LTD; THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND

Subject Category:
Mechanics

ISSN:
0093-6413

DOI:
10.1016/j.mechrescom.2009.05.003

IDS Number:
491OS

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Title:
General Anesthetic Binding to Neuronal alpha 4 beta 2 Nicotinic Acetylcholine Receptor and Its Effects on Global Dynamics

Authors:
Liu, LT; Willenbring, D; Xu, Y; Tang, P

Author Full Names:
Liu, Lu Tian; Willenbring, Dan; Xu, Yan; Tang, Pei

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (37): 12581-12589 SEP 17 2009

Language:
English

Document Type:
Article

KeyWords Plus:
GATED ION-CHANNEL; GAUSSIAN NETWORK MODEL; X-RAY-STRUCTURE; MOLECULAR-DYNAMICS; TRANSMEMBRANE DOMAIN; FIREFLY LUCIFERASE; GATING MECHANISM; STRUCTURAL BASIS; OPEN-STATE; HALOTHANE

Abstract:
The neuronal alpha 4 beta 2 nicotinic acetylcholine receptor (nAChR) is a target for general anesthetics, Currently available experimental structural information is inadequate to understand where anesthetics bind and how they modulate the receptor motions essential to function. Using our published open-channel structure model of alpha 4 beta 2 nAChR, we identified and evaluated six amphiphilic interaction sites for the volatile anesthetic halothane via flexible ligand docking and subsequent 20-ns molecular dynamics simulations. Halothane binding energies ranged from -6.8 to -2.4 kcal/mol. The primary binding sites were located at the interface of extracellular and transmembrane domains, where halothane perturbed conformations of, and widened the gap among, the Cys loop, the beta 1-beta 2 loop, and the TM2-TM3 linker. The halothane with the highest binding affinity at the interface between the alpha 4 and beta 2 subunits altered interactions between the protein and nearby lip!
ids by competing for hydrogen bonds. Gaussian network model analyses of the alpha 4 beta 2 nAChR structures at the end of 20-ns simulations in the absence of presence of halothane revealed profound changes in protein residue mobility. The concerted motions critical to protein function were also perturbed considerably. Halothane's effect oil protein dynamics was not confined to the residues adjacent to the binding sites, indicating all action on a more global scale.

Reprint Address:
Tang, P, Univ Pittsburgh, Dept Anesthesiol, Sch Med, 2049 Biomed Sci Tower 3,3501 5th Ave, Pittsburgh, PA 15261 USA.

Research Institution addresses:
[Liu, Lu Tian; Willenbring, Dan; Xu, Yan; Tang, Pei] Univ Pittsburgh, Dept Anesthesiol, Sch Med, Pittsburgh, PA 15261 USA; [Xu, Yan; Tang, Pei] Univ Pittsburgh, Dept Pharmacol & Chem Biol, Sch Med, Pittsburgh, PA 15261 USA; [Xu, Yan] Univ Pittsburgh, Dept Biol Struct, Sch Med, Pittsburgh, PA 15261 USA; [Tang, Pei] Univ Pittsburgh, Dept Computat Biol, Sch Med, Pittsburgh, PA 15261 USA

E-mail Address:
TangP@anes.upmc.edu

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Cited Reference Count:
68

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/jp9039513

IDS Number:
492KW

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ISI Web of Knowledge Alert - Thompson, P

ISI Web of Knowledge Citation Alert

Cited Article:	Thompson, P. A general boundary condition for liquid flow at solid surfaces
Alert Expires:	21 OCT 2009
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Organization ID:	3b97d1bbc1878baed0ab183d8b03130b

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Title: Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Slip, Viscosity, and Diffusion

Authors: Sendner, C; Horinek, D; Bocquet, L; Netz, RR

Author Full Names: Sendner, Christian; Horinek, Dominik; Bocquet, Lyderic; Netz, Roland R.

Source: LANGMUIR 25 (18): 10768-10781 SEP 15 2009

Language: English

Document Type: Article

KeyWords Plus: HYDRODYNAMIC BOUNDARY-CONDITIONS; MOLECULAR-DYNAMICS SIMULATIONS; SELF-ASSEMBLED MONOLAYERS; PARTICLE MESH EWALD; COMPUTER-SIMULATION; WETTING TRANSITIONS; CONFINED FLUIDS; LIQUID WATER; HYDRATION; PRESSURE

Abstract: The dynamics and structure of water at hydrophobic and hydrophilic diamond surfaces is examined via nonequilibrium Molecular Dynamics simulations. For hydrophobic surfaces under shearing conditions, the general hydrodynamic boundary condition involves a finite surface slip, The value of the slip length depends sensitively oil the surface water interaction strength and the surface roughness; heuristic scaling relations between slip length, contact angle, and depletion layer thickness are proposed. Inert gas in the aqueous phase exhibits pronounced surface activity but only mildly increases the slip length. On polar hydrophilic surfaces, in contrast, slip is absent, but the water viscosity is found to be increased within a thin surface layer. The viscosity and the thickness of this surface layer depend on the density of polar surface groups. The dynamics of single water molecules in the Surface layer exhibits a similar distinction: oil hydrophobic surfaces the dynamics is pure! ly diffusive, while close to a hydrophilic surface transient binding or trapping of water molecules over times of the order of hundreds of picoseconds occurs. We also discuss in detail the effect of the Lennard-Jones cutoff length on the interfacial properties.

Reprint Address: Sendner, C, Tech Univ Munich, Dept Phys, D-85748 Garching, Germany.

Research Institution addresses: [Sendner, Christian; Horinek, Dominik; Netz, Roland R.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany; [Bocquet, Lyderic] Univ Lyon 1, LPMCN, F-69622 Villeurbanne, France; [Bocquet, Lyderic] Univ Lyon, CNRS, UMR 5586, F-69622 Villeurbanne, France

E-mail Address: csendner@ph.tum.de; netz@ph.tum.de

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Times Cited: 0

Publisher: AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category: Chemistry, Physical

ISSN: 0743-7463

DOI: 10.1021/la901314b

IDS Number: 492KR

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