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Friday, May 29, 2009

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: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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PT J
*Record 1 of 4.
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*Order Full Text [ ]
AU Hanasaki, I
Yonebayashi, T
Kawano, S
AF Hanasaki, Itsuo
Yonebayashi, Toru
Kawano, Satoyuki
TI Molecular dynamics of a water jet from a carbon nanotube
SO PHYSICAL REVIEW E
LA English
DT Article
DE carbon nanotubes; flow simulation; jets; molecular dynamics method;
nanofluidics; nozzles; pipe flow; water
ID NANOJET; SIMULATIONS; CONDUCTION; CURVATURE; DROPLETS; DIAMETER;
RUPTURE; MODEL; FLOW
AB A carbon nanotube (CNT) can be viewed as a molecular nozzle. It has a
cylindrical shape of atomistic regularity, and the diameter can be even
less than 1 nm. We have conducted molecular-dynamics simulations of
water jet from a (6,6) CNT that confines water in a form of single-file
molecular chain. The results show that the water forms nanoscale
clusters at the outlet and they are released intermittently. The jet
breakup is dominated by the thermal fluctuations, which leads to the
strong dependence on the temperature. The cluster size n decreases and
the release frequency f increases at higher temperatures. The f roughly
follows the reaction kinetics by the transition state theory. The speed
of a cluster is proportional to the 1/root n because of the central
limit theorem. These properties make great contrast with the
macroscopic liquid jets.
C1 [Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki] Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Osaka 5608531, Japan.
RP Hanasaki, I, Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn,
Machikaneyama Cho 1-3, Osaka 5608531, Japan.
EM hanasaki@me.es.osaka-u.ac.jp
kawano@me.es.osaka-u.ac.jp
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NR 40
TC 0
PU AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
SN 1539-3755
DI 10.1103/PhysRevE.79.046307
PD APR
VL 79
IS 4
PN Part 2
AR 046307
SC Physics, Fluids & Plasmas; Physics, Mathematical
GA 443WL
UT ISI:000265941400049
ER

PT J
*Record 2 of 4.
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*Order Full Text [ ]
AU Zhang, LL
Park, IS
Shqau, K
Ho, WSW
Verweij, H
AF Zhang, Lanlin
Park, In-Soo
Shqau, Krenar
Ho, W. S. Winston
Verweij, Henk
TI Supported Inorganic Membranes: Promises and Challenges
SO JOM
LA English
DT Article
ID GAMMA-ALUMINA MEMBRANES; FAST MASS-TRANSPORT; HYDROGEN SEPARATION;
CERAMIC MEMBRANE; MICROPOROUS SILICA; ZEOLITE MEMBRANES; THIN-FILMS;
PERMEATION; GAS; PERMEABILITY
AB Supported inorganic membranes hold the promise of highly effective
separation and purification, and stable operation in harsh
environments. Examples are thin films of paladium alloy for H-2, mixed
conducting oxides for O-2, amorphous silica for CO2 and zeolites for
hydro-carbons, and meso-porous titania for water purification. How
ever, compared to organic membranes, large-scale production of
inorganic membranes requires improvements in reproducibility and cost
processes. This short overview provides terminology, concepts, and
important criteria for performance, stability, reproducibility, and
cost of supported inorganic membranes. Also discussed are possible
approaches to address the challenges, and examples for designing gas
separation and water purification.
C1 [Zhang, Lanlin; Park, In-Soo; Shqau, Krenar; Verweij, Henk] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA.
[Ho, W. S. Winston] Ohio State Univ, Dept Chem & Biomol Engn, Columbus, OH 43210 USA.
RP Zhang, LL, Ohio State Univ, Dept Mat Sci & Engn, 116 W 19Th Ave,
Columbus, OH 43210 USA.
EM Verweij@matsceng.ohio-state.edu
CR IND STAT STAT HIGHLI
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NR 57
TC 0
PU SPRINGER; 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
PD APR
VL 61
IS 4
BP 61
EP 71
SC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
GA 445GK
UT ISI:000266038200011
ER

PT J
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*Order Full Text [ ]
AU Huang, P
Schwegler, E
Galli, G
AF Huang, Patrick
Schwegler, Eric
Galli, Giulia
TI Water Confined in Carbon Nanotubes: Magnetic Response and Proton
Chemical Shieldings
SO JOURNAL OF PHYSICAL CHEMISTRY C
LA English
DT Article
ID 1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; LIQUID WATER;
AB-INITIO; NMR; SHIFTS; ACCURACY
AB We study the proton nuclear magnetic resonance of a model system
consisting of liquid water confined in carbon nanotubes (CNTs).
Chemical shieldings are evaluated from linear response theory, where
the electronic structure is derived from density functional theory with
plane-wave basis sets and periodic boundary conditions. The shieldings
are sampled from trajectories generated via first-principles molecular
dynamics simulations at ambient conditions for water confined in (14,0)
and (19,0) CNTs with diameters d = 11 and 14.9 angstrom, respectively.
We find that confinement within the CNT leads to a large (ca. -23 ppm)
upfield shift relative to bulk liquid water. This shift is a
consequence of strongly anisotropic magnetic fields induced in the CNT
by an applied magnetic field.
C1 [Huang, Patrick; Schwegler, Eric] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94551 USA.
[Galli, Giulia] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
RP Huang, P, Lawrence Livermore Natl Lab, Phys & Life Sci Directorate,
7000 E Ave, Livermore, CA 94551 USA.
EM huang26@llnl.gov
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NR 29
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1932-7447
DI 10.1021/jp811060y
PD MAY 21
VL 113
IS 20
BP 8696
EP 8700
SC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary
GA 446AY
UT ISI:000266093800025
ER

PT J
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*Order Full Text [ ]
AU Bernardo, P
Drioli, E
Golemme, G
AF Bernardo, P.
Drioli, E.
Golemme, G.
TI Membrane Gas Separation: A Review/State of the Art
SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
LA English
DT Review
ID MIXED-MATRIX MEMBRANES; MOLECULAR-SIEVE MEMBRANES; CARBON NANOTUBE
MEMBRANES; HOLLOW-FIBER MEMBRANES; INTRINSIC MICROPOROSITY PIMS;
POLYMER-CHAIN RIGIDIFICATION; FACILITATED OLEFIN TRANSPORT;
PORE-PLUGGING SYNTHESIS; MFI-ALUMINA MEMBRANES; FAST MASS-TRANSPORT
AB In the last years membrane processes for gas separation are gaining a
larger acceptance in industry and in the market are competing with
consolidated operations such as pressure swing absorption and cryogenic
distillation. The key for new applications of membranes in challenging
and harsh environments (e.g., petrochemistry) is the development of new
tough, high performance materials. The modular nature of membrane
operations is intrinsically fit for process intensification, and this
versatility might be a decisive factor to impose membrane processes in
most gas separation fields, in a similar way as today membranes
represent the main technology for water treatment. This review
highlights the most promising areas of research in gas separation, by
considering the materials for membranes, the industrial applications of
membrane gas separations, and finally the opportunities for the
integration of membrane gas separation units in hybrid systems for the
intensification of processes.
C1 [Bernardo, P.; Drioli, E.; Golemme, G.] Univ Calabria, ITM, CNR, I-87030 Arcavacata Di Rende, Italy.
[Drioli, E.; Golemme, G.] Univ Calabria, Dept Chem Engn & Mat, I-87036 Arcavacata Di Rende, Italy.
[Drioli, E.; Golemme, G.] Univ Calabria, INSTM Consortium, I-87036 Arcavacata Di Rende, Italy.
RP Drioli, E, Univ Calabria, ITM, CNR, Via Pietro Bucci,Cubo 17-C, I-87030
Arcavacata Di Rende, Italy.
EM e.drioli@itm.cnr.it
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NR 271
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0888-5885
DI 10.1021/ie8019032
PD MAY 20
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EP 4663
SC Engineering, Chemical
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UT ISI:000266081300002
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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: 3 new records this week (3 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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*Record 1 of 3.
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Title:
Infiltration of Electrolytes in Molecular-Sized Nanopores

Authors:
Liu, L; Chen, X; Lu, WY; Han, AJ; Qiao, Y

Author Full Names:
Liu, Ling; Chen, Xi; Lu, Weiyi; Han, Aijie; Qiao, Yu

Source:
PHYSICAL REVIEW LETTERS 102 (18): Art. No. 184501 MAY 8 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; ION-TRANSPORT; NANOFLUIDICS; PRESSURE; LIQUID; WATER

Abstract:
In both experiment and molecular simulation, it is found that a higher pressure is required to sustain the infiltration of smaller ions in a molecular-sized nanochannel. Simulations indicate that the effective ion solubility of the infiltrated liquid is reduced to nearly zero. Because of the strong interactions between the ion couples and the solid or liquid phases, an external force is required to continuously advance the confined liquid segment. The competition between the probability of ion entry and ion-couple formation causes the observed ion-size-dependent characteristics.

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

Research Institution addresses:
[Lu, Weiyi; Han, Aijie; Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA; [Liu, Ling; Chen, Xi] Columbia Univ, Sch Engn & Appl Sci, New York, NY 10027 USA

E-mail Address:
yqiao@ucsd.edu

Cited References:
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Cited Reference Count:
28

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.102.184501

IDS Number:
443ZF

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Title:
Nanofluidic Transport in Branching Nanochannels: A Molecular Sieve Based on Y-Junction Nanotubes

Authors:
Liu, L; Chen, X

Author Full Names:
Liu, Ling; Chen, Xi

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (18): 6468-6472 MAY 7 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; FLOW-CONTROL; FORCE-FIELD; FLUID-FLOW; NANOPORES; NETWORKS; DYNAMICS; SURFACE; LIQUID; WATER

Abstract:
Using molecular dynamics (MD) simulations, we study the fundamental partitioning and screening behaviors of nanofluids confined in Y-junction nanochannels, and demonstrate their feasibility as efficient molecular sieves. A flow of gas or liquid molecules is partitioned at the junction and separated into the two side branches with different volume fractions. The opening-gaps of the side branches are manipulated, and the sieve characteristics are explored as the gas phase, mixture composition/ratio, and opening dimensions are varied. The studies provide design principles for a molecular sieve with maximum probability passing one type of molecule into a screening branch, and meanwhile maximizing the rejection rate of other types of molecules.

Reprint Address:
Chen, X, Columbia Univ, Columbia Nanomech Res Ctr, Sch Engn & Appl Sci, Mail Code 4709, New York, NY 10027 USA.

Research Institution addresses:
[Liu, Ling; Chen, Xi] Columbia Univ, Columbia Nanomech Res Ctr, Sch Engn & Appl Sci, New York, NY 10027 USA

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

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Cited Reference Count:
48

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/jp900721h

IDS Number:
440FZ

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Title:
Membrane Gas Separation: A Review/State of the Art

Authors:
Bernardo, P; Drioli, E; Golemme, G

Author Full Names:
Bernardo, P.; Drioli, E.; Golemme, G.

Source:
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 48 (10): 4638-4663 MAY 20 2009

Language:
English

Document Type:
Review

KeyWords Plus:
MIXED-MATRIX MEMBRANES; MOLECULAR-SIEVE MEMBRANES; CARBON NANOTUBE MEMBRANES; HOLLOW-FIBER MEMBRANES; INTRINSIC MICROPOROSITY PIMS; POLYMER-CHAIN RIGIDIFICATION; FACILITATED OLEFIN TRANSPORT; PORE-PLUGGING SYNTHESIS; MFI-ALUMINA MEMBRANES; FAST MASS-TRANSPORT

Abstract:
In the last years membrane processes for gas separation are gaining a larger acceptance in industry and in the market are competing with consolidated operations such as pressure swing absorption and cryogenic distillation. The key for new applications of membranes in challenging and harsh environments (e.g., petrochemistry) is the development of new tough, high performance materials. The modular nature of membrane operations is intrinsically fit for process intensification, and this versatility might be a decisive factor to impose membrane processes in most gas separation fields, in a similar way as today membranes represent the main technology for water treatment. This review highlights the most promising areas of research in gas separation, by considering the materials for membranes, the industrial applications of membrane gas separations, and finally the opportunities for the integration of membrane gas separation units in hybrid systems for the intensification of process!
es.

Reprint Address:
Drioli, E, Univ Calabria, ITM, CNR, Via Pietro Bucci,Cubo 17-C, I-87030 Arcavacata Di Rende, Italy.

Research Institution addresses:
[Bernardo, P.; Drioli, E.; Golemme, G.] Univ Calabria, ITM, CNR, I-87030 Arcavacata Di Rende, Italy; [Drioli, E.; Golemme, G.] Univ Calabria, Dept Chem Engn & Mat, I-87036 Arcavacata Di Rende, Italy; [Drioli, E.; Golemme, G.] Univ Calabria, INSTM Consortium, I-87036 Arcavacata Di Rende, Italy

E-mail Address:
e.drioli@itm.cnr.it

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Cited Reference Count:
271

Times Cited:
0

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

Subject Category:
Engineering, Chemical

ISSN:
0888-5885

DOI:
10.1021/ie8019032

IDS Number:
445WD

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ISI Web of Knowledge Alert - Sokhan VP

ISI Web of Knowledge Citation Alert

Cited Article: Sokhan VP. Fluid flow in nanopores: Accurate boundary conditions for 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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*Record 1 of 1.
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Title:
Membrane Gas Separation: A Review/State of the Art

Authors:
Bernardo, P; Drioli, E; Golemme, G

Author Full Names:
Bernardo, P.; Drioli, E.; Golemme, G.

Source:
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 48 (10): 4638-4663 MAY 20 2009

Language:
English

Document Type:
Review

Reprint Address:
Drioli, E, Univ Calabria, ITM, CNR, Via Pietro Bucci,Cubo 17-C, I-87030 Arcavacata Di Rende, Italy.

E-mail Address:
e.drioli@itm.cnr.it

Cited Reference Count:
271

Times Cited:
0

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

Subject Category:
Engineering, Chemical

ISSN:
0888-5885

DOI:
10.1021/ie8019032

IDS Number:
445WD

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ISI Web of Knowledge Alert - Hanasaki I

ISI Web of Knowledge Citation Alert

Cited Article: Hanasaki I. Flow structure of water in carbon nanotubes: Poiseuille type or plug-like?
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:
Molecular dynamics of a water jet from a carbon nanotube

Authors:
Hanasaki, I; Yonebayashi, T; Kawano, S

Author Full Names:
Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki

Source:
PHYSICAL REVIEW E 79 (4): Art. No. 046307 Part 2 APR 2009

Language:
English

Document Type:
Article

Author Keywords:
carbon nanotubes; flow simulation; jets; molecular dynamics method; nanofluidics; nozzles; pipe flow; water

KeyWords Plus:
NANOJET; SIMULATIONS; CONDUCTION; CURVATURE; DROPLETS; DIAMETER; RUPTURE; MODEL; FLOW

Abstract:
A carbon nanotube (CNT) can be viewed as a molecular nozzle. It has a cylindrical shape of atomistic regularity, and the diameter can be even less than 1 nm. We have conducted molecular-dynamics simulations of water jet from a (6,6) CNT that confines water in a form of single-file molecular chain. The results show that the water forms nanoscale clusters at the outlet and they are released intermittently. The jet breakup is dominated by the thermal fluctuations, which leads to the strong dependence on the temperature. The cluster size n decreases and the release frequency f increases at higher temperatures. The f roughly follows the reaction kinetics by the transition state theory. The speed of a cluster is proportional to the 1/root n because of the central limit theorem. These properties make great contrast with the macroscopic liquid jets.

Reprint Address:
Hanasaki, I, Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Machikaneyama Cho 1-3, Osaka 5608531, Japan.

Research Institution addresses:
[Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki] Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Osaka 5608531, Japan

E-mail Address:
hanasaki@me.es.osaka-u.ac.jp; kawano@me.es.osaka-u.ac.jp

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Cited Reference Count:
40

Times Cited:
0

Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA

Subject Category:
Physics, Fluids & Plasmas; Physics, Mathematical

ISSN:
1539-3755

DOI:
10.1103/PhysRevE.79.046307

IDS Number:
443WL

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Thursday, May 21, 2009

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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AU Salles, F
Kolokolov, DI
Jobic, H
Maurin, G
Llewellyn, PL
Devic, T
Serre, C
Ferey, G
AF Salles, Fabrice
Kolokolov, Daniil I.
Jobic, Herve
Maurin, Guillaume
Llewellyn, Philip L.
Devic, Thomas
Serre, Christian
Ferey, Gerard
TI Adsorption and Diffusion of H-2 in the MOF Type Systems MIL-47(V) and
MIL-53(Cr): A Combination of Microcalorimetry and QENS Experiments with
Molecular Simulations
SO JOURNAL OF PHYSICAL CHEMISTRY C
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; ELASTIC NEUTRON-SCATTERING;
DENSITY-FUNCTIONAL THEORY; WALLED CARBON NANOTUBES; HYDROGEN
ADSORPTION; DYNAMICS SIMULATIONS; GAS-ADSORPTION; CO2 ADSORPTION; LIGHT
GASES; STORAGE
AB Quasi-elastic neutron scattering measurements are combined with
molecular dynamics simulations to determine the self-diffusivity (Ds)
profile of hydrogen in the metal organic framework materials MIL-47(V)
and MIL-53(Cr) (MIL, Materials Institut Lavoisier) as a function of
loading. Experimentally, a sudden increase in Ds for H-2 at low loading
(<= 1 H-2/unit cell) was observed with values at least two orders of
magnitude higher than in zeolites. This unusual behavior has been
denoted as "super-mobility". Here, two different force fields available
in the literature to represent the H-2/H-2 and H-2/MOF framework
interactions have been considered to capture such experimental findings
via molecular dynamics simulations. We have shown that (i) a similar
magnitude of the energetic contribution for the H-2/H-2 and H-2/MOF
framework interactions and (ii) a smoothness of the potential
energy,surfaces are required in order to match the supermobility of H-2
at low loading. The diffusion mechanism at the microscopic scale was
successfully simulated in both materials and described in terms of the
chemical features of the MIL framework, i.e., the presence or absence
of the mu(2) hydroxyl group. It appears that a one-dimensional (1D)
diffusion along the z axis and purely random three-dimensional (3D)
diffusion processes are observed for MIL-53(Cr) and MIL-47(V),
respectively. The adsorption properties were then simulated using the
different force fields initially fitted to the diffusion results and
compared to manometry measurements. Finally, the comparison of
diffusion and adsorption results for the different force fields leads
us to choose the best compromise to describe both dynamic and
thermodynamic properties.
C1 [Salles, Fabrice; Maurin, Guillaume] ENSCM, CNRS, Inst Charles Gerhardt Montpellier, UMR 5253,UM2, F-34095 Montpellier 05, France.
[Kolokolov, Daniil I.; Jobic, Herve] Univ Lyon 1, Inst Rech Catalyse & Environm Lyon, IRCELYON, CNRS,UMR 5256, F-69626 Villeurbanne, France.
[Llewellyn, Philip L.] Univ Aix Marseille 1, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Llewellyn, Philip L.] Univ Aix Marseille 2, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Llewellyn, Philip L.] Univ Aix Marseille 3, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Devic, Thomas; Serre, Christian; Ferey, Gerard] Univ Versailles St Quentin En Yvelines, CNRS, Inst Lavoisier, UMR 8180, F-78035 Versailles, France.
RP Jobic, H, Univ Lyon 1, Inst Rech Catalyse & Environm Lyon, IRCELYON,
CNRS,UMR 5256, 2 Av A Einstein, F-69626 Villeurbanne, France.
EM herve.jobic@ircelyon.univ-lyon1.fr
gmaurin@lpmc.univ-montp2.fr
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NR 74
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1932-7447
DI 10.1021/jp811190g
PD MAY 7
VL 113
IS 18
BP 7802
EP 7812
SC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary
GA 440GA
UT ISI:000265687600050
ER

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Friday, May 15, 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:
Optical Absorption Spectra of Charge-Doped Single-Walled Carbon Nanotubes from First-Principles Calculations

Authors:
Luo, G; Zheng, JX; Lu, J; Mei, WN; Wang, L; Lai, L; Zhou, J; Qin, R; Li, H; Gao, ZX

Author Full Names:
Luo, Guangfu; Zheng, Jiaxin; Lu, Jing; Mei, Wai-Ning; Wang, Lu; Lai, Lin; Zhou, Jing; Qin, Rui; Li, Hong; Gao, Zhengxiang

Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (17): 7058-7064 APR 30 2009

Language:
English

Document Type:
Article

KeyWords Plus:
CONDUCTIVITY ENHANCEMENT; ELECTRONIC-STRUCTURE; 1ST PRINCIPLES; SPECTROSCOPY; TRANSITIONS; COMPOSITES; TRANSPORT; STORAGE; NANOSTRUCTURES; TEMPERATURE

Abstract:
We calculated the optical absorption spectrum response of single-walled carbon nanotubes under charge doping by using density functional theory. We find that the spectrum responses can be generally divided into two categories: one is similar to those obtained from the graphene zone-folding and rigid-band model, while the other deviates from the expectation and shows several special features. Our analysis reveals that the doping type and curvature effects play the primary role. Finally, we argue that the present results will probably prevail in more blaborate methods and other similar nanotubes.

Reprint Address:
Lu, J, Peking Univ, State Key Lab Mesoscop Phys, Beijing 100871, Peoples R China.

Research Institution addresses:
[Luo, Guangfu; Zheng, Jiaxin; Lu, Jing; Wang, Lu; Lai, Lin; Zhou, Jing; Qin, Rui; Li, Hong; Gao, Zhengxiang] Peking Univ, State Key Lab Mesoscop Phys, Beijing 100871, Peoples R China; [Luo, Guangfu; Zheng, Jiaxin; Lu, Jing; Wang, Lu; Lai, Lin; Zhou, Jing; Qin, Rui; Li, Hong; Gao, Zhengxiang] Peking Univ, Dept Phys, Beijing 100871, Peoples R China; [Luo, Guangfu; Lu, Jing; Mei, Wai-Ning] Univ Nebraska, Dept Phys, Omaha, NE 68182 USA

E-mail Address:
jinglu@pku.edu.cn; zxgao@pku.edu.cn

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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/jp811392z

IDS Number:
438BA

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ISI Web of Knowledge Alert - Maibaum, L

ISI Web of Knowledge Citation Alert

Cited Article: Maibaum, L. A coarse-grained model of water confined in a hydrophobic tube
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:
A one-dimensional dipole lattice model for water in narrow nanopores

Authors:
Kofinger, J; Hummer, G; Dellago, C

Author Full Names:
Koefinger, Juergen; Hummer, Gerhard; Dellago, Christoph

Source:
JOURNAL OF CHEMICAL PHYSICS 130 (15): Art. No. 154110 APR 21 2009

Language:
English

Document Type:
Article

Author Keywords:
chemical potential; lattice theory; liquid structure; Monte Carlo methods; nanoporous materials; water

KeyWords Plus:
CARBON NANOTUBE MEMBRANES; PROTON CONDUCTION; MASS-TRANSPORT; ION-TRANSPORT; SIMULATIONS; PROTEINS; CHANNELS; BEHAVIOR

Abstract:
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield a transparent physical picture of the energetics of the water chain and permit efficient computer simulations. In the charge representation, the Hamiltonian consists of nearest-neighbor interactions and Coulomb-like interactions of effective charges at the ends of dipole ordered segments. Approximations based on the charge picture shed light on the influence of the Coulomb-like interactions on the structure of nanopore water. We use Monte Carlo simulations to study the system behavior of the full Hamiltonian and its approximations as a function of chemical potential and system size and investigate the bimodal character of the density distribution occurring at small system sizes.

Reprint Address:
Kofinger, J, Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria.

Research Institution addresses:
[Koefinger, Juergen; Dellago, Christoph] Univ Vienna, Fac Phys, A-1090 Vienna, Austria; [Hummer, Gerhard] NIDDKD, Phys Chem Lab, NIH, Bethesda, MD 20892 USA

E-mail Address:
christoph.dellago@univie.ac.at

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Cited Reference Count:
32

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, Atomic, Molecular & Chemical

ISSN:
0021-9606

DOI:
10.1063/1.3106223

IDS Number:
437KL

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