Friday, March 27, 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: 7 new records this week (7 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Pressurized Liquid in Nanopores: A Modified Laplace-Young Equation

Authors:
Qiao, Y; Liu, L; Chen, X

Author Full Names:
Qiao, Yu; Liu, Ling; Chen, Xi

Source:
NANO LETTERS 9 (3): 984-988 MAR 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; WATER; TRANSPORT; INFILTRATION; BEHAVIORS; FIELD; FLOW

Abstract:
In the current study, we analyze the motion of pressurized water molecules in nanopores of a well-crystallized, hydrophobic zeolite using both experiment and molecular dynamics simulation. It is discovered that, contradictory to the prediction of the classic Laplace-Young equation, the required infiltration pressure is highly dependent on the infiltration volume. A modified Laplace-Young equation is developed to take into consideration the effective solid-liquid interfacial tension, the thermal energy exchange, as well as the variation in configuration of confined liquid molecules. The last two factors are significant only when the nanopore diameter is comparable with the liquid molecule size. It is also remarkable that the infiltrated liquid molecules, when confined in the nanoenvironment, could transform from a single-chain conformation to a double-helical structure as the pressure increases, accompanied by an abrupt system free energy change that leads to different pressu!
re-induced transport behaviors.

Reprint Address:
Chen, X, Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA.

Research Institution addresses:
[Liu, Ling; Chen, Xi] Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA

E-mail Address:
xichen@civil.columbia.edu

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Cited Reference Count:
34

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:
1530-6984

DOI:
10.1021/nl8030136

IDS Number:
418IO

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Title:
Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes

Authors:
Shao, Q; Zhou, J; Lu, LH; Lu, XH; Zhu, YD; Jiang, SY

Author Full Names:
Shao, Qing; Zhou, Jian; Lu, Linghong; Lu, Xiaohua; Zhu, Yudan; Jiang, Shaoyi

Source:
NANO LETTERS 9 (3): 989-994 MAR 2009

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; SELECTIVE ION CONDUCTION; POTASSIUM CHANNELS; MASS-TRANSPORT; GAS-TRANSPORT; ATOMIC BASIS; WATER; MEMBRANES; TEMPERATURE; NANOPORES

Abstract:
We performed molecular dynamics simulations of the hydration of Na+ and K+ in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results Indicate that the preferential orientation of water molecules in coordination shells of these two cations presents an anomalous change In the CNTs and causes a diameter-dependent variation for the interaction energy between the cation and water molecules In Its coordination shell. In the five CNTs of this work, it is energetically favorable for confining a hydrated K+ inside the two narrow CNTs with diameters of 0.60 and 0.73 nm, whereas the situation is reverse inside the wide CNTs with diameters of 0.87, 1.0, and 1.28 nm. This finding is Important for CNT applications in ionic systems that control the selectivity and the Ionic flow.

Reprint Address:
Lu, XH, Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China.

Research Institution addresses:
[Shao, Qing; Lu, Linghong; Lu, Xiaohua; Zhu, Yudan] Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China; [Zhou, Jian] S China Univ Technol, Sch Chem & Chem Engn, Ghangzhou 510640, Peoples R China; [Jiang, Shaoyi] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA

E-mail Address:
xhlu@njut.edu.cn

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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:
1530-6984

DOI:
10.1021/nl803044k

IDS Number:
418IO

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Title:
Effect of Cross-Linking on the Diffusion of Water, Ions, and Small Molecules in Hydrogels

Authors:
Wu, YB; Joseph, S; Aluru, NR

Author Full Names:
Wu, Yanbin; Joseph, Sony; Aluru, N. R.

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (11): 3512-3520 MAR 19 2009

Language:
English

Document Type:
Article

KeyWords Plus:
FLUORESCENCE CORRELATION SPECTROSCOPY; POLY(ETHYLENE GLYCOL) HYDROGELS; SMALL-ANGLE SCATTERING; AQUEOUS-SOLUTION; DYNAMICS SIMULATIONS; SOLUTE DIFFUSION; POLYMER-SOLUTIONS; FORCE-FIELD; STRUCTURAL-PROPERTIES; DIACRYLATE HYDROGELS

Abstract:
The present study reports on molecular dynamics investigations of chemically cross-linked poly(ethylene glycol) hydrogels with the aim of exploring the diffusion properties of water, ions, and rhodamine within the polymer at the molecular level. The water structure and diffusion properties were studied at various cross-linking densities with molecular weights of the chains ranging from 572 to 3400. As the cross-linking density is increased, the water diffusion decreases and the slowdown in diffusion is more severe at the polymer-water interface. The water diffusion at various cross-linking, densities is correlated with the water hydrogen bonding dynamics. The diffusion of ions and rhodamine also decreased as the cross-linking density is increased. The variation of diffusion coefficient with cross-linking density is related to the variation of water content at different cross-linking densities. Comparison of simulation results and obstruction scaling theory for hydrogels show!
ed similar trends.

Reprint Address:
Aluru, NR, Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA.

Research Institution addresses:
[Wu, Yanbin; Joseph, Sony; Aluru, N. R.] Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA

E-mail Address:
aluru@illinois.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/jp808145x

IDS Number:
417XG

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Title:
"Ersatz" and "Hybrid" NMR Spectral Estimates Using the Filter Diagonalization Method

Authors:
Ridge, CD; Shaka, AJ

Author Full Names:
Ridge, Clark D.; Shaka, A. J.

Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2036-2052 MAR 12 2009

Language:
English

Document Type:
Article

KeyWords Plus:
HYDROGEN-BOND DYNAMICS; CARBON NANOTUBES; WATER PERMEATION; MOLECULAR-DYNAMICS; HYDROPHOBIC NANOPORES; REVERSE MICELLES; ELECTRIC-FIELD; LIQUID WATER; TRANSPORT; CHANNEL

Abstract:
The filter diagonalization method (FDM) is an efficient and elegant way to make a spectral estimate purely in terms of Lorentzian peaks. As NMR spectral peaks of liquids conform quite well to this model, the FDM spectral estimate can be accurate with far fewer time domain points than conventional discrete Fourier transform (DFT) processing. However, noise is not efficiently characterized by a finite number of Lorentzian peaks, or by any other analytical form, for that matter. As a result, noise can affect the FDM spectrum in different ways than it does the DFT spectrum, and the effect depends on the dimensionality of the spectrum. Regularization to suppress (or control) the influence of noise to give an "ersatz", or EFDM, spectrum is shown to sometimes miss weak features, prompting a more conservative implementation of filter diagonalization. The spectra obtained, called "hybrid" or HFDM spectra, are acquired by using regularized FDM to obtain an "infinite time" spectral est!
imate and then adding to it the difference between the DFT of the data and the finite time FDM estimate, over the same time interval. HFDM has a number of advantages compared to the EFDM spectra, where all features must be Lorentzian. They also show better resolution than DFT spectra. The HFDM spectrum is a reliable and robust way to try to extract more information from noisy, truncated data records and is less sensitive to the choice of regularization parameter. In multidimensional NMR of liquids, HFDM is a conservative way to handle the problems of noise, truncation, and spectral peaks that depart significantly from the model of a multidimensional Lorentzian peak.

Reprint Address:
Shaka, AJ, Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.

Research Institution addresses:
[Ridge, Clark D.; Shaka, A. J.] Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA

E-mail Address:
ajshaka@uci.edu

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Cited Reference Count:
60

Times Cited:
0

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

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

ISSN:
1089-5639

DOI:
10.1021/jp808666f

IDS Number:
415ZK

========================================================================

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Title:
Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study

Authors:
Slipchenko, LV; Gordon, MS

Author Full Names:
Slipchenko, Lyudmila V.; Gordon, Mark S.

Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2092-2102 MAR 12 2009

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-ORBITAL METHODS; SELF-CONSISTENT-FIELD; DIP INFRARED-SPECTROSCOPY; BASIS-SET CONVERGENCE; GAUSSIAN-BASIS SETS; PI-PI-INTERACTIONS; AB-INITIO; WAVE-FUNCTIONS; COUPLED OSCILLATORS; INTERNAL-ROTATION

Abstract:
Structures and binding in small water-benzene complexes (1-8 water molecules and 1-2 benzene molecules) are studied using the general effective fragment potential (EFP) method. The lowest energy conformers of the clusters were found using a Monte Carlo technique. The binding energies in the smallest clusters (dimers, trimers, and tetramers) were also evaluated with second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)). The EFP method accurately predicts structures and binding energies in the water-benzene complexes. Benzene is polarizable and consequently participates in hydrogen bond networking of water. Since the water-benzene interactions are only slightly weaker than water-water interactions, structures with different numbers of water-water, benzene-water, and benzene-benzene bonds often have very similar binding energies. This is a challenge for computational methods.

Reprint Address:
Gordon, MS, Iowa State Univ, Dept Chem, Ames, IA 50011 USA.

Research Institution addresses:
[Gordon, Mark S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA; Iowa State Univ, Ames Lab, Ames, IA 50011 USA

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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; Physics, Atomic, Molecular & Chemical

ISSN:
1089-5639

DOI:
10.1021/jp808845b

IDS Number:
415ZK

========================================================================

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Title:
Structure and Dynamics of Water Confined in Single-Wall Nanotubes

Authors:
Nanok, T; Artrith, N; Pantu, P; Bopp, PA; Limtrakul, J

Author Full Names:
Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Bopp, Philippe A.; Limtrakul, Jumras

Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2103-2108 MAR 12 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; CHANNEL; PERMEATION; NANOPORES

Abstract:
The structure and dynamics of water confined in model single-wall carbon- and boron-nitride nanotubes (called SWCNT and SWBNNT, respectively) of different diameters have been investigated by molecular dynamics (MD) simulations at room temperature. The simulations were performed on periodically extended nanotubes filled with an amount of water that was determined by soaking a section of the nanotube in a water box in an NpT simulation (1 atm, 298 K). All MD production simulations were performed in the canonical (NVT) ensemble at a temperature of 298 K. Water was described by the extended simple point charge (SPC/E) model. The wall-water interactions were varied, within reasonable limits, to study the effect of a modified hydrophobicity of the pore walls. We report distribution functions for the water in the tubes in spherical and cylindrical coordinates and then look at the single-molecule dynamics, in particular self-diffusion. While this motion is slowed down in narrow tube!
s, in keeping with previous findings (Liu et al. J. Chem. Phys. 2005, 123, 234701-234707; Liu and Wang. Phys. Rev. 2005, 72, 085420/1-085420/4; Liu et a]. Langmuir 2005, 21, 12025-12030) bulk-water like self-diffusion coefficients are found in wider tubes, more or less independently of the wall-water interaction. There may, however, be an anomaly in the self-diffusion for the SWBNNT.

Reprint Address:
Limtrakul, J, Kasetsart Univ, Lab Computat & Appl Chem, Dept Chem, Fac Sci, Bangkok 10900, Thailand.

Research Institution addresses:
[Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, Lab Computat & Appl Chem, Dept Chem, Fac Sci, Bangkok 10900, Thailand; [Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, Ctr Nanotechnol, Bangkok 10900, Thailand; [Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, NANOTEC Ctr Excellence, Natl Nanotechnol Ctr, Bangkok 10900, Thailand; [Bopp, Philippe A.] Univ Bordeaux 1, Dept Chem, F-33405 Talence, France

E-mail Address:
fscijrl@ku.ac.th

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Cited Reference Count:
25

Times Cited:
0

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

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

ISSN:
1089-5639

DOI:
10.1021/jp8088676

IDS Number:
415ZK

========================================================================

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Title:
Dynamic control of protein conformation transition in chromatographic separation based on hydrophobic interactions Molecular dynamics simulation

Authors:
Zhang, L; Lu, DN; Liu, Z

Author Full Names:
Zhang, Lin; Lu, Diannan; Liu, Zheng

Source:
JOURNAL OF CHROMATOGRAPHY A 1216 (12): 2483-2490 MAR 20 2009

Language:
English

Document Type:
Article

Author Keywords:
Hydrophobic interaction chromatography; Reversed-phase liquid chromatography; Dynamic elution; Protein unfolding; Aggregation

KeyWords Plus:
PHASE LIQUID-CHROMATOGRAPHY; GLOBULAR-PROTEINS; FOLDING KINETICS; LATTICE PROTEIN; AGGREGATION; MODEL; SURFACE; STABILITY; LYSOZYME; RENATURATION

Abstract:
Conformational transitions of a protein in hydrophobic interaction based chromatography, including hydrophobic interaction chromatography (HIC) and reversed-phase liquid chromatography (RPLC), and their impact on the separation process and performance were probed by molecular dynamics simulation of a 46-bead beta-barrel coarse-grained model protein in a confined pore, which represents the porous adsorbent. The transition of the adsorbed protein from the native conformation to an unfolded one occurred as a result of strong hydrophobic interactions with the pore surface, which reduced the formation of protein aggregates. The conformational transition was also displayed in the simulation once an elution buffer characterized by weaker hydrophobicity was introduced to strip protein from pore surface. The discharged proteins that underwent conformational transition were prone to aggregation; thus, an unsatisfactory yield of the native protein was obtained. An orthogonal experiment!
revealed that in addition to the strengths of the protein-protein and protein-adsorbent hydrophobic interactions, the elution time required to reduce the above-mentioned interactions also determined the yield of native protein by HIC and RPLC. Stepwise elution, characterized by sequential reduction of the hydrophobic interactions between the protein and adsorbent, was presented as a dynamic strategy for tuning conformational transitions to favor the native conformation and reduce the formation of protein aggregates during the elution process. The yield of the native protein obtained by this dynamic operation strategy was higher than that obtained by steady-state elution. The simulation study qualitatively reproduced the experimental observations and provided molecular insight that would be helpful for designing and optimizing HIC and RPLC separation of proteins. (c) 2009 Elsevier B.V. All rights reserved.

Reprint Address:
Liu, Z, Tsinghua Univ, Dept Chem Engn, Beijing 100084, Peoples R China.

Research Institution addresses:
[Zhang, Lin; Lu, Diannan; Liu, Zheng] Tsinghua Univ, Dept Chem Engn, Beijing 100084, Peoples R China

E-mail Address:
liuzheng@mail.tsinghua.edu.cn

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Cited Reference Count:
53

Times Cited:
0

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

Subject Category:
Biochemical Research Methods; Chemistry, Analytical

ISSN:
0021-9673

DOI:
10.1016/j.chroma.2009.01.038

IDS Number:
419KH

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Title: Effect of variable slip boundary conditions on flows of pressure driven non-Newtonian fluids
Authors: Pereira, GG
Author Full Names: Pereira, G. G.
Source: JOURNAL OF NON-NEWTONIAN FLUID MECHANICS 157 (3): 197-206 Sp. Iss. SI APR 2009
Language: English
Document Type: Article
Author Keywords: Non-Newtonian fluid; Slip; Visco-elastic; Perturbation expansion
KeyWords Plus: SOLID INTERFACE; LIQUID FLOW; MICROFLUIDICS; MICROCHANNEL; SIMULATIONS; INSTABILITY; FRICTION; SURFACES; DEVICES; MODEL
Abstract: In microfluidic devices it has been suggested a scheme for enhancing the mixing of two fluids is to use patterned, slip boundary conditions. This has been shown to induce significant transverse flow for Newtonian fluids [S.C. Hendy, M. Jasperse, J. Burnell, Effect of patterned slip on micro- and nanofluidic flows, Phys. Rev. E 72 (2005) 016303]. Here we study the effect of patterned slip on non-Newtonian fluids. Using a power-law model it is shown for shear-thickening fluids patterned slip can induce significant transverse flows comparable in size to those produced for Newtonian fluids. However, for shear-thinning fluids this transverse flow is suppressed. We predict a convenient way to increase the transverse flow for shear-thinning fluids is to use a patterned slip boundary condition coupled to a sinusoidally time-varying pressure gradient. This system is studied using a simple linearized White-Metzner model which has a power-law viscosity function [R.B. Bird, R.C. Armstro! ng, O. Hassager, Dynamics of Polymeric Liquids, Volume 1: Fluid Mechanics, John Wiley & Sons, New York, 1987]. In this case it is shown the two variations combine to produce transverse flow, which can be increased by increasing the frequency of the sinusoidal time-dependent fluctuation. (C) 2008 Elsevier B.V. All rights reserved.
Reprint Address: Pereira, GG, Victoria Univ Wellington, Sch Chem & Phys Sci, MacDiarmid Inst, Wellington, New Zealand.
Research Institution addresses: Victoria Univ Wellington, Sch Chem & Phys Sci, MacDiarmid Inst, Wellington, New Zealand
E-mail Address: Gerald.Pereira@csiro.au
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Cited Reference Count: 44
Times Cited: 0
Publisher: ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category: Mechanics
ISSN: 0377-0257
DOI: 10.1016/j.jnnfm.2008.11.012
IDS Number: 419WL

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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: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Pressurized Liquid in Nanopores: A Modified Laplace-Young Equation

Authors:
Qiao, Y; Liu, L; Chen, X

Author Full Names:
Qiao, Yu; Liu, Ling; Chen, Xi

Source:
NANO LETTERS 9 (3): 984-988 MAR 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; WATER; TRANSPORT; INFILTRATION; BEHAVIORS; FIELD; FLOW

Abstract:
In the current study, we analyze the motion of pressurized water molecules in nanopores of a well-crystallized, hydrophobic zeolite using both experiment and molecular dynamics simulation. It is discovered that, contradictory to the prediction of the classic Laplace-Young equation, the required infiltration pressure is highly dependent on the infiltration volume. A modified Laplace-Young equation is developed to take into consideration the effective solid-liquid interfacial tension, the thermal energy exchange, as well as the variation in configuration of confined liquid molecules. The last two factors are significant only when the nanopore diameter is comparable with the liquid molecule size. It is also remarkable that the infiltrated liquid molecules, when confined in the nanoenvironment, could transform from a single-chain conformation to a double-helical structure as the pressure increases, accompanied by an abrupt system free energy change that leads to different pressu!
re-induced transport behaviors.

Reprint Address:
Chen, X, Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA.

Research Institution addresses:
[Liu, Ling; Chen, Xi] Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA

E-mail Address:
xichen@civil.columbia.edu

Cited References:
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Cited Reference Count:
34

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:
1530-6984

DOI:
10.1021/nl8030136

IDS Number:
418IO

========================================================================

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Title:
Pressurized Flow in a Mesostructured Silica Modified by Silane Groups

Authors:
Punyamurtula, VK; Han, AJ; Qiao, Y

Author Full Names:
Punyamurtula, Venkata K.; Han, Aijie; Qiao, Yu

Source:
JOURNAL OF FLUIDS ENGINEERING-TRANSACTIONS OF THE ASME 131 (4): Art. No. 044501 APR 2009

Language:
English

Document Type:
Article

Author Keywords:
flow through porous media; mesoporous materials; silicon compounds

KeyWords Plus:
PERCOLATION TRANSITION; SORPTION ISOTHERM; NONWETTING LIQUID; WATER; NANOSCALE; SYSTEM

Abstract:
By applying a quasihydrostatic pressure, water or electrolyte solution can be compressed into a surface treated MSU-H mesoporous silica. Based on the pressure-volume curves, thermodynamic and kinetic characteristics of the pressurized flow are analyzed. For pure water based system, continuum theory explains the testing data quite well but fails to capture the rate effect. For electrolyte solution based system, the classic interface theory breaks down, probably due to the unique ion behaviors in the nanoenvironment.

Reprint Address:
Qiao, Y, Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA.

Research Institution addresses:
[Punyamurtula, Venkata K.; Han, Aijie; Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA

E-mail Address:
yqiao@ucsd.edu

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Cited Reference Count:
19

Times Cited:
0

Publisher:
ASME-AMER SOC MECHANICAL ENG; THREE PARK AVE, NEW YORK, NY 10016-5990 USA

Subject Category:
Engineering, Mechanical

ISSN:
0098-2202

DOI:
10.1115/1.3089542

IDS Number:
418EY

========================================================================

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Title:
Investigation of Optimal Parameters for Oxide-Assisted Growth of Vertically Aligned Single-Walled Carbon Nanotubes

Authors:
Pint, CL; Pheasant, ST; Parra-Vasquez, ANG; Horton, C; Xu, YQ; Hauge, RH

Author Full Names:
Pint, Cary L.; Pheasant, Sean T.; Parra-Vasquez, A. Nicholas G.; Horton, Charles; Xu, Yaqiong; Hauge, Robert H.

Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (10): 4125-4133 MAR 12 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CHEMICAL-VAPOR-DEPOSITION; HIGH-YIELD GROWTH; ARRAY GROWTH; WATER; NUCLEATION; KINETICS; HYDROGEN; CARPETS; SENSORS; FILMS

Abstract:
An investigation into the optimal growth of single-walled carbon nanotubes (SWNTs) in vertical arrays, or carpets, is presented utilizing atomic hydrogen catalyst activation with hot filament chemical vapor deposition. Using acetylene decomposition over Fe catalyst, we study the effect of oxidant-assisted growth using O-2, CO2, and H2O. Whereas trace amounts of O-2 result in the lack of any catalytic activity, CO2 and H2O are found to dramatically enhance the catalyst lifetime. On the basis of the saturation effect of oxidant concentration for both CO2 and H2O, we present this as being due to catalyst stabilization from surface hydroxyl groups, with H2O having the most dominant effect upon carpet growth. Utilizing water-assisted growth, this process is further optimized to yield high-quality single-walled carbon nanotubes. High temperature growth (similar to 775 degrees C) yields the highest-quality SWNTs, whereas controllable growth of double- and few-walled nanotubes can a!
lso be achieved at lower temperatures (550-600 degrees C). Finally, ultralong carpets are demonstrated by utilizing the optimal SWNT growth conditions under an enhanced carbon flux environment.

Reprint Address:
Hauge, RH, Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA.

Research Institution addresses:
[Pint, Cary L.; Hauge, Robert H.] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA; [Pheasant, Sean T.] Rice Univ, Dept Chem, Houston, TX 77005 USA; [Parra-Vasquez, A. Nicholas G.] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA; [Pint, Cary L.; Pheasant, Sean T.; Parra-Vasquez, A. Nicholas G.; Horton, Charles; Hauge, Robert H.] Rice Univ, Richard E Smalley Inst Nanoscale Sci & Technol, Houston, TX 77005 USA; [Xu, Yaqiong] Cornell Univ, Dept Phys, Ithaca, NY 14853 USA

E-mail Address:
hauge@rice.edu

Cited References:
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Cited Reference Count:
42

Times Cited:
0

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

Subject Category:
Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1932-7447

DOI:
10.1021/jp8070585

IDS Number:
415ZM

========================================================================

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Title:
TURBULENCE STRUCTURE FOR PLANE POISEUILLE-COUETTE FLOW AND IMPLICATIONS FOR DRAG REDUCTION OVER SURFACES WITH SLIP

Authors:
Spencer, NB; Lee, LL; Parthasarathy, RN; Papavassiliou, DV

Author Full Names:
Spencer, Nicholas B.; Lee, Lloyd L.; Parthasarathy, Ramkumar N.; Papavassiliou, Dimitrios V.

Source:
CANADIAN JOURNAL OF CHEMICAL ENGINEERING 87 (1): 38-46 FEB 2009

Language:
English

Document Type:
Article

Author Keywords:
direct numerical simulation; turbulence; drag reduction; velocity slip

KeyWords Plus:
LOW-REYNOLDS-NUMBER; CHANNEL FLOW; HEAT-TRANSFER; VELOCITY; SIMULATION; LIQUID; WALL

Abstract:
Direct numerical simulations were used to simulate plane channel and plane Poiseuille-Couette flows. For Poiseuille-Couette flow, the walls of the channel were moving with a specified velocity. This is equivalent to forcing a slip velocity at the wall of the channel, and such flow behaviour can be viewed as the effect due to an ultra-hydrophobic wall. It was found that the location of the zero Reynolds stress value shifted towards the wall moving in the streamwise direction. The near-wall eddies were found to be longer and weaker than for the plane-Poiseuille channel flow. It appears that such an eddy structure can lead to turbulence drag reduction.

Reprint Address:
Papavassiliou, DV, Univ Oklahoma, Sch Chem Biol & Mat Engn, 100 E Boyd St,SEC T-335, Norman, OK 73019 USA.

Research Institution addresses:
[Spencer, Nicholas B.; Papavassiliou, Dimitrios V.] Univ Oklahoma, Sch Chem Biol & Mat Engn, Norman, OK 73019 USA; [Lee, Lloyd L.] Calif State Univ, Pomona, CA USA; [Parthasarathy, Ramkumar N.] Univ Oklahoma, Sch Aerosp & Mech Engn, Norman, OK 73019 USA; [Papavassiliou, Dimitrios V.] Univ Oklahoma, Sarkeys Energy Ctr, Norman, OK 73019 USA

E-mail Address:
dupapava@ou.edu

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Cited Reference Count:
37

Times Cited:
0

Publisher:
JOHN WILEY & SONS INC; 111 RIVER ST, HOBOKEN, NJ 07030 USA

Subject Category:
Engineering, Chemical

ISSN:
0008-4034

DOI:
10.1002/cjce.20136

IDS Number:
416HT

========================================================================
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Please contact your library administrator, or person(s) responsible for
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ISI Web of Knowledge Alert - Holt JK

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Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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FN ISI Export Format
VR 1.0

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=000264142100013>
*Order Full Text [ ]
AU Qiao, Y
Liu, L
Chen, X
AF Qiao, Yu
Liu, Ling
Chen, Xi
TI Pressurized Liquid in Nanopores: A Modified Laplace-Young Equation
SO NANO LETTERS
LA English
DT Article
ID CARBON NANOTUBES; WATER; TRANSPORT; INFILTRATION; BEHAVIORS; FIELD; FLOW
AB In the current study, we analyze the motion of pressurized water
molecules in nanopores of a well-crystallized, hydrophobic zeolite
using both experiment and molecular dynamics simulation. It is
discovered that, contradictory to the prediction of the classic
Laplace-Young equation, the required infiltration pressure is highly
dependent on the infiltration volume. A modified Laplace-Young equation
is developed to take into consideration the effective solid-liquid
interfacial tension, the thermal energy exchange, as well as the
variation in configuration of confined liquid molecules. The last two
factors are significant only when the nanopore diameter is comparable
with the liquid molecule size. It is also remarkable that the
infiltrated liquid molecules, when confined in the nanoenvironment,
could transform from a single-chain conformation to a double-helical
structure as the pressure increases, accompanied by an abrupt system
free energy change that leads to different pressure-induced transport
behaviors.
C1 [Liu, Ling; Chen, Xi] Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA.
[Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA.
RP Chen, X, Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027
USA.
EM xichen@civil.columbia.edu
CR BORMAN VD, 2000, J EXP THEOR PHYS+, V91, P170
BOUGEARD D, 2007, PHYS CHEM CHEM PHYS, V9, P226, DOI 10.1039/b614463m
CAO GX, 2008, MOL SIMULAT, V34, P1267, DOI 10.1080/08927020802175225
CAO GX, 2008, PHIL MAG LETT, V88, P371, DOI 10.1080/09500830802050415
CHEN X, 2006, APPL PHYS LETT, V89, ARTN 241918
CHEN X, 2008, NANO LETT, V8, P2988, DOI 10.1021/nl802046b
DEAMER DW, 2000, TRENDS BIOTECHNOL, V18, P147
EIJKEL JCT, 2005, LAB CHIP, V5, P1202, DOI 10.1039/b509819j
EROSHENKO V, 2001, J AM CHEM SOC, V123, P8129
GENNES PGD, 2004, CAPILLARITY WETTING
HAN AJ, 2006, J AM CHEM SOC, V128, P10348, DOI 10.1021/ja062037a
HOLT JK, 2006, SCIENCE, V312, P1034, DOI 10.1126/science.1126298
HONG MH, 2000, APPL PHYS LETT, V77, P2604
HU GQ, 2007, CHEM ENG SCI, V62, P3443, DOI 10.1016/j.ces.2006.11.058
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HUMMER G, 2001, NATURE, V414, P188
IBACH H, 2006, PHYS SURFACES INTERF
JANSEN JC, 1994, ADV ZEOLITE SCI APPL
KOLESNIKOV AI, 2004, PHYS REV LETT, V93, ARTN 035503
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10.1227/01.NEU.0000216793.45952.ED
LIU L, 2008, APPL PHYS LETT, V92, ARTN 101927
MAJUMDER M, 2005, NATURE, V438, P44, DOI 10.1038/43844a
MANN DJ, 2003, PHYS REV LETT, V90, ARTN 195503
MOTT RL, 2005, APPL FLUID MECH
QIAO Y, 2007, J AM CHEM SOC, V129, P2355, DOI 10.1021/ja067185f
SHOLL DS, 2006, SCIENCE, V312, P1003, DOI 10.1126/science.1127261
STEIN D, 2006, P NATL ACAD SCI USA, V103, P15853, DOI
10.1073/pnas.0605900103
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SUN H, 1998, COMPUT THEOR POLYM 2, V8, P229
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VANKONINGSVELD H, 2007, COMPENDIUM ZEOITE FR
WHITBY M, 2007, NAT NANOTECHNOL, V2, P87, DOI 10.1038/nnano.2006.175
WHITE CLIM, 2004, ANGEW CHEM INT EDIT, V43, P469, DOI
10.1002/anie.200352364
NR 34
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
DI 10.1021/nl8030136
PD MAR
VL 9
IS 3
BP 984
EP 988
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 418IO
UT ISI:000264142100013
ER

PT J
*Record 2 of 2.
L5 <http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;UT=000264142100014>
*Order Full Text [ ]
AU Shao, Q
Zhou, J
Lu, LH
Lu, XH
Zhu, YD
Jiang, SY
AF Shao, Qing
Zhou, Jian
Lu, Linghong
Lu, Xiaohua
Zhu, Yudan
Jiang, Shaoyi
TI Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes
SO NANO LETTERS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; SELECTIVE ION CONDUCTION; POTASSIUM
CHANNELS; MASS-TRANSPORT; GAS-TRANSPORT; ATOMIC BASIS; WATER;
MEMBRANES; TEMPERATURE; NANOPORES
AB We performed molecular dynamics simulations of the hydration of Na+ and
K+ in infinitely long single-walled armchair carbon nanotubes (CNTs) at
298 K. Simulation results Indicate that the preferential orientation of
water molecules in coordination shells of these two cations presents an
anomalous change In the CNTs and causes a diameter-dependent variation
for the interaction energy between the cation and water molecules In
Its coordination shell. In the five CNTs of this work, it is
energetically favorable for confining a hydrated K+ inside the two
narrow CNTs with diameters of 0.60 and 0.73 nm, whereas the situation
is reverse inside the wide CNTs with diameters of 0.87, 1.0, and 1.28
nm. This finding is Important for CNT applications in ionic systems
that control the selectivity and the Ionic flow.
C1 [Shao, Qing; Lu, Linghong; Lu, Xiaohua; Zhu, Yudan] Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China.
[Zhou, Jian] S China Univ Technol, Sch Chem & Chem Engn, Ghangzhou 510640, Peoples R China.
[Jiang, Shaoyi] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA.
RP Lu, XH, Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn,
Nanjing 210009, Peoples R China.
EM xhlu@njut.edu.cn
CR AQVIST J, 1990, J PHYS CHEM-US, V94, P8021
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BERENDSEN HJC, 1984, J CHEM PHYS, V81, P3684
CAPENER CE, 2002, J PHYS CHEM B, V106, P4543
CARILLOTRIPP M, 2004, PHYS REV LETT, V93, UNSP 168104
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CORRY C, 2008, J PHYS CHEM B, V112, P1427
FORNASIERO F, 2008, P NATL ACAD SCI USA, V105, P17250, DOI
10.1073/pnas.0710437105
GORDILLO MC, 2000, CHEM PHYS LETT, V329, P341
HILLE B, 2001, ION CHANNELS EXCITAB, P814
HOLT JK, 2004, NANO LETT, V4, P2245, DOI 10.1021/nl048876h
HOLT JK, 2006, SCIENCE, V312, P1034, DOI 10.1126/science.1126298
HUMMER G, 2001, NATURE, V414, P188
JIANG YX, 2002, NATURE, V417, P523
JOSEPH S, 2008, NANO LETT, V8, P452, DOI 10.1021/nl072385q
KIM S, 2007, NANO LETT, V7, P2806, DOI 10.1021/nl071414u
LAKATOS G, 2007, J CHEM PHYS, V126, UNSP 024703(1-15)
LENG YS, 2006, J CHEM PHYS, V125, UNSP 104701(1-9)
LI JY, 2007, P NATL ACAD SCI USA, V104, P3687, DOI
10.1073/pnas.0604541104
LINDAHL E, 2001, J MOL MODEL, V7, P306
LIU HM, 2006, J CHEM PHYS, V125, UNSP 084713(1-14)
LONGHURST MJ, 2007, NANO LETT, V7, P3324, DOI 10.1021/nl071537e
LYNDENBELL RM, 1996, J CHEM PHYS, V105, P9266
MACKINNON R, 2004, ANGEW CHEM INT EDIT, V43, P4265, DOI
10.1002/anie.200400662
MACKINNON R, 2004, BIOSCIENCE REP, V24, P75
MALANI A, 2006, CHEM PHYS LETT, V431, P88, DOI
10.1016/j.cplett.2006.09.071
NEWSOME DA, 2006, NANO LETT, V6, P2150, DOI 10.1021/nl061181r
NOY A, 2007, NANO TODAY, V2, P22
PETER C, 2005, BIOPHYS J, V89, P2222, DOI 10.1529/biophysj.105.065946
RASAIAH JC, 2000, J AM CHEM SOC, V122, P11182
SHANNON MA, 2008, NATURE, V452, P301, DOI 10.1038/nature06599
SHAO Q, 2008, PHYS CHEM CHEM PHYS, V10, P1896, DOI 10.1039/b719033f
SHOLL DS, 2006, SCIENCE, V312, P1003, DOI 10.1126/science.1127261
TANG YW, 2004, J PHYS CHEM B, V108, P18204, DOI 10.1021/jp0465985
TOM D, 1993, J CHEM PHYS, V98, P10089
VARMA S, 2007, BIOPHYS J, V93, P1093, DOI 10.1529/biophysj.107.107482
WANG C, 2004, NANO LETT, V4, P345, DOI 10.1021/nl034952p
WANG J, 2004, PHYS CHEM CHEM PHYS, V6, P829, DOI 10.1039/b313307a
WANG ZK, 2007, NANO LETT, V7, P697, DOI 10.1021/nl062853g
ZHOU J, 2002, J FLUID PHASE EQUILI, V197, P257
NR 41
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
DI 10.1021/nl803044k
PD MAR
VL 9
IS 3
BP 989
EP 994
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 418IO
UT ISI:000264142100014
ER

EF

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