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

EF

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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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Cited Reference Count:
76

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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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:
Molecular dynamics simulations on the ionic current through charged nanopores

Authors:
Xue, JM; Zou, XQ; Xie, YB; Wang, YG

Author Full Names:
Xue, J. M.; Zou, X. Q.; Xie, Y. B.; Wang, Y. G.

Source:
JOURNAL OF PHYSICS D-APPLIED PHYSICS 42 (10): Art. No. 105308 MAY 21 2009

Language:
English

Document Type:
Article

KeyWords Plus:
PRIMITIVE MODEL ELECTROLYTE; CONTINUUM-THEORIES; BROWNIAN DYNAMICS; CARBON NANOTUBE; SURFACE-CHARGE; TRANSPORT; CONDUCTIVITY; DIFFUSIVITY; CONDUCTANCE; CHANNELS

Abstract:
Molecular dynamics (MD) simulation was performed to investigate the ionic current through charged nanopores, and the results were compared with the calculation of Poisson-Nernst-Planck (PNP) equations based on the continuum theory. Results show that the current obtained by MD simulation is lower than the current calculated by PNP equations, and the discrepancy depends on the surface charge density of the nanopores. Also, MD simulation shows that the contribution of the electro-osmotic flow effect on ionic current could be 10% higher than the results obtained by solving PNP equations. Since the PNP equations do not take the effect of the pore wall into consideration, we suggest that adjusting the diffusion coefficient in the PNP equations can obtain more accurate results when calculating the ionic current through charged nanopores.

Reprint Address:
Xue, JM, Peking Univ, Sch Phys, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China.

Research Institution addresses:
[Xue, J. M.; Zou, X. Q.; Xie, Y. B.; Wang, Y. G.] Peking Univ, Sch Phys, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China; [Xue, J. M.] Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China

E-mail Address:
jmxue@pku.edu.cn

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Cited Reference Count:
33

Times Cited:
0

Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND

Subject Category:
Physics, Applied

ISSN:
0022-3727

DOI:
10.1088/0022-3727/42/10/105308

IDS Number:
440CW

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

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Title:
An exploration of electronic structure and nuclear dynamics in tropolone: II. The A B-1(2) (pi(*)pi) excited state

Authors:
Burns, LA; Murdock, D; Vaccaro, PH

Author Full Names:
Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.

Source:
JOURNAL OF CHEMICAL PHYSICS 130 (14): Art. No. 144304 APR 14 2009

Language:
English

Document Type:
Article

Author Keywords:
bond lengths; chemical exchanges; configuration interactions; coupled cluster calculations; density functional theory; excited states; HF calculations; hydrogen bonds; molecular force constants; organic compounds; perturbation theory; potential energy surfaces; rotational states; vibrational states

KeyWords Plus:
DENSITY-FUNCTIONAL THEORY; COUPLED-CLUSTER METHOD; POTENTIAL-ENERGY SURFACES; PROTON-TRANSFER REACTIONS; JET-COOLED TROPOLONE; GAUSSIAN-BASIS SETS; EXCITATION-ENERGIES; CONFIGURATION-INTERACTION; VIBRATIONAL-EXCITATION; TUNNELING SPLITTINGS

Abstract:
The first excited singlet state of tropolone (A B-1(2)) and the attendant pi(*)<-pi electronic transition have been examined computationally by applying several quantum chemical treatments built upon the aug-cc-pVDZ basis set, including time-dependent density functional theory (TDDFT/B3LYP), configuration interaction singles with perturbative corrections [CIS and CIS(D)], and equation-of-motion coupled-cluster schemes [EOM-CCSD and CR-EOMCCSD(T)]. As in the case of the X (1)A(1) ground state [L. A. Burns, D. Murdock, and P. H. Vaccaro, J. Chem. Phys. 124, 204307 (2006)], geometry optimization procedures and harmonic force-field calculations predict the electronically excited potential surface to support a global minimum-energy configuration of rigorously planar (C-s) symmetry. Minimal Hartree-Fock (HF/CIS) and density-functional (DFT/TDDFT) approaches yield inconsistent results for the X (1)A(1) and A B-1(2) manifolds; however, coupled-cluster (CCSD/EOM-CCSD) methods give fu!
lly relaxed proton-transfer barrier heights of Delta E-pt(X)=3296.1 cm(-1) and Delta E-pt(A)=1270.6 cm(-1) that are in accordance with the experimentally observed increase in vibrationless tunneling splitting upon electronic excitation. Detailed analyses show that this reduction in Delta E-pt stems from a variety of complementary factors, most notably an overall contraction of the proton-transfer reaction site (whereby the equilibrium O center dot O donor-acceptor distance decreases from 2.53 to 2.46 A) and a concomitant shortening of the intramolecular hydrogen bond. Further refinement of A B-1(2) energies through single-point perturbative triples corrections [CR-EOMCCSD(T)] leads to 1316.1 cm(-1) as the best current estimate for Delta E-pt(A). Direct comparison of the lowest-lying out-of-plane torsional mode [nu(39)(a(2))] for X (1)A(1) and A B-1(2) tropolone reveals that its disparate nature (cf. nu(X)(39)=101.2 cm(-1) and nu(A)(39)=42.0 cm(-1)) mediates vibrational-aver!
aging effects which can account for inertial defects extracted!
by rota
tionally resolved spectroscopic measurements.

Reprint Address:
Burns, LA, Yale Univ, Dept Chem, POB 208107, New Haven, CT 06520 USA.

Research Institution addresses:
[Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.] Yale Univ, Dept Chem, New Haven, CT 06520 USA

E-mail Address:
patrick.vaccaro@yale.edu

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81

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:
10.1063/1.3089722

IDS Number:
439HC

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

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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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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: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Using stochastic models calibrated from nanosecond nonequilibrium simulations to approximate mesoscale information

Authors:
Calderon, CP; Janosi, L; Kosztin, I

Author Full Names:
Calderon, Christopher P.; Janosi, Lorant; Kosztin, Ioan

Source:
JOURNAL OF CHEMICAL PHYSICS 130 (14): Art. No. 144908 APR 14 2009

Language:
English

Document Type:
Article

Author Keywords:
cellular transport; differential equations; maximum likelihood estimation; molecular biophysics; molecular dynamics method; nonlinear dynamical systems; positive ions; potassium; reaction kinetics theory; reaction-diffusion systems; stochastic processes; time series

KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; FREE-ENERGY DIFFERENCES; GRAMICIDIN-A; LIKELIHOOD-ESTIMATION; DIFFUSION-MODELS; ION CHANNELS; TIME-SERIES; MEAN FORCE; SYSTEMS; EQUILIBRIUM

Abstract:
We demonstrate how the surrogate process approximation (SPA) method can be used to compute both the potential of mean force along a reaction coordinate and the associated diffusion coefficient using a relatively small number (10-20) of bidirectional nonequilibrium trajectories coming from a complex system. Our method provides confidence bands which take the variability of the initial configuration of the high-dimensional system, continuous nature of the work paths, and thermal fluctuations into account. Maximum-likelihood-type methods are used to estimate a stochastic differential equation (SDE) approximating the dynamics. For each observed time series, we estimate a new SDE resulting in a collection of SPA models. The physical significance of the collection of SPA models is discussed and methods for exploiting information in the population of estimated SPA models are demonstrated and suggested. Molecular dynamics simulations of potassium ion dynamics inside a gramicidin A c!
hannel are used to demonstrate the methodology, although SPA-type modeling has also proven useful in analyzing single-molecule experimental time series [J. Phys. Chem. B 113, 118 (2009)].

Reprint Address:
Calderon, CP, Rice Univ, Dept Computat & Appl Math, Houston, TX 77005 USA.

Research Institution addresses:
[Calderon, Christopher P.] Rice Univ, Dept Computat & Appl Math, Houston, TX 77005 USA; [Janosi, Lorant; Kosztin, Ioan] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA

E-mail Address:
calderon@rice.edu

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Cited Reference Count:
81

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:
10.1063/1.3106225

IDS Number:
439HC

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Title:
Recycling Ultrathin Catalyst Layers for Multiple Single-Walled Carbon Nanotube Array Regrowth Cycles and Selectivity in Catalyst Activation

Authors:
Pint, CL; Nicholas, N; Duque, JG; Parra-Vasquez, ANG; Pasquali, M; Hauge, R

Author Full Names:
Pint, Cary L.; Nicholas, Nolan; Duque, Juan G.; Parra-Vasquez, A. Nicholas G.; Pasquali, Matteo; Hauge, Robert

Source:
CHEMISTRY OF MATERIALS 21 (8): 1550-1556 APR 28 2009

Language:
English

Document Type:
Article

KeyWords Plus:
GROWTH; WATER; CARPETS; FILMS; ADHESIVES

Abstract:
We utilize chemical vapor deposition to demonstrate the reactivation of catalyst for multiple regrowths of vertically aligned carbon nanotube arrays (carpets) in the context of water-assisted supergrowth. The carpets are transferred from the growth substrate, and the catalyst and substrate are reactivated by annealing in air. Annealing parameters control the length and diameter distribution of nanotubes in the regrown carpets due to active catalyst termination followed by a size-dependent process of iron carbide particle reoxidation. The lack of achieving indefinite regrowth from a 0.5 nm thick Fe layer can be attributed to factors such as catalyst dynamics taking place during the growth and regrowth processes.

Reprint Address:
Hauge, R, Rice Univ, Dept Chem, Houston, TX 77005 USA.

Research Institution addresses:
[Pint, Cary L.; Pasquali, Matteo; Hauge, Robert] Rice Univ, Dept Chem, Houston, TX 77005 USA; [Pint, Cary L.; Nicholas, Nolan] Rice Univ, Dept Phys, Houston, TX 77005 USA; [Duque, Juan G.; Parra-Vasquez, A. Nicholas G.; Pasquali, Matteo] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA; [Pint, Cary L.; Nicholas, Nolan; Duque, Juan G.; Parra-Vasquez, A. Nicholas G.; Pasquali, Matteo; Hauge, Robert] Rice Univ, Richard E Smalley Inst Nanoscale Sci & Technol, Houston, TX 77005 USA

E-mail Address:
Hauge@rice.edu

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Cited Reference Count:
33

Times Cited:
0

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

Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary

ISSN:
0897-4756

DOI:
10.1021/cm8031626

IDS Number:
436KG

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Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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AU Kofinger, J
Hummer, G
Dellago, C
AF Koefinger, Juergen
Hummer, Gerhard
Dellago, Christoph
TI A one-dimensional dipole lattice model for water in narrow nanopores
SO JOURNAL OF CHEMICAL PHYSICS
LA English
DT Article
DE chemical potential; lattice theory; liquid structure; Monte Carlo
methods; nanoporous materials; water
ID CARBON NANOTUBE MEMBRANES; PROTON CONDUCTION; MASS-TRANSPORT;
ION-TRANSPORT; SIMULATIONS; PROTEINS; CHANNELS; BEHAVIOR
AB 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.
C1 [Koefinger, Juergen; Dellago, Christoph] Univ Vienna, Fac Phys, A-1090 Vienna, Austria.
[Hummer, Gerhard] NIDDKD, Phys Chem Lab, NIH, Bethesda, MD 20892 USA.
RP Kofinger, J, Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna,
Austria.
EM christoph.dellago@univie.ac.at
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NR 32
TC 0
PU AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON
QUADRANGLE, STE 1 N O 1,
MELVILLE, NY 11747-4501 USA
SN 0021-9606
DI 10.1063/1.3106223
PD APR 21
VL 130
IS 15
AR 154110
SC Physics, Atomic, Molecular & Chemical
GA 437KL
UT ISI:000265486300013
ER

PT J
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*Order Full Text [ ]
AU Luo, G
Zheng, JX
Lu, J
Mei, WN
Wang, L
Lai, L
Zhou, J
Qin, R
Li, H
Gao, ZX
AF Luo, Guangfu
Zheng, Jiaxin
Lu, Jing
Mei, Wai-Ning
Wang, Lu
Lai, Lin
Zhou, Jing
Qin, Rui
Li, Hong
Gao, Zhengxiang
TI Optical Absorption Spectra of Charge-Doped Single-Walled Carbon
Nanotubes from First-Principles Calculations
SO JOURNAL OF PHYSICAL CHEMISTRY C
LA English
DT Article
ID CONDUCTIVITY ENHANCEMENT; ELECTRONIC-STRUCTURE; 1ST PRINCIPLES;
SPECTROSCOPY; TRANSITIONS; COMPOSITES; TRANSPORT; STORAGE;
NANOSTRUCTURES; TEMPERATURE
AB 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.
C1 [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.
RP Lu, J, Peking Univ, State Key Lab Mesoscop Phys, Beijing 100871,
Peoples R China.
EM jinglu@pku.edu.cn
zxgao@pku.edu.cn
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NR 76
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1932-7447
DI 10.1021/jp811392z
PD APR 30
VL 113
IS 17
BP 7058
EP 7064
SC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary
GA 438BA
UT ISI:000265529700028
ER

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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:
Molecular simulation of the nanoscale water confined between an atomic force microscope tip and a surface

Authors:
Choi, HJ; Kim, JY; Hong, SD; Ha, MY; Jang, J

Author Full Names:
Choi, H. J.; Kim, J. Y.; Hong, S. D.; Ha, M. Y.; Jang, J.

Source:
MOLECULAR SIMULATION 35 (6): 466-472 2009

Language:
English

Document Type:
Proceedings Paper

Author Keywords:
water meniscus; capillary force; AFM; molecular dynamics simulation

KeyWords Plus:
CAPILLARY FORCE; ADHESION FORCES; HUMID AIR; SYSTEMS; HYSTERESIS; ROUGHNESS; DYNAMICS; FIELD

Abstract:
Under ambient humidity, water condenses as a nanometre meniscus between an atomic force microscope (AFM) tip and a surface, giving rise to a strong capillary force on the tip. To examine the molecular features of the meniscus, we performed an all-atom molecular dynamics simulation. By varying the tip-surface distance, we have simulated the formation, thinning and snap-off of the water meniscus. The meniscus is several nanometres wide and substantially fluctuates in its periphery when its neck is narrow. The density profile of the meniscus shows that its periphery is not sharp but has a fuzzy boundary whose thickness ranges from 0.4 to 0.9 nm. We obtained the neck radius of the meniscus and the radius of curvature of its periphery. Due to the sharp asperity of the AFM tip, these two structural parameters are comparable in size, in contrast to the case of a macroscopic tip, where the neck radius is much greater. We found that the meniscus periphery is often far from a circle i!
n shape. With the structural parameters of the meniscus, we calculated the capillary force by using the Laplace-Kelvin equation. Our calculation reproduces the typical behaviour of the force-distance curve in the AFM experiment.

Reprint Address:
Jang, J, Pusan Natl Univ, Dept Nanomat Engn, Miryang, South Korea.

Research Institution addresses:
[Jang, J.] Pusan Natl Univ, Dept Nanomat Engn, Miryang, South Korea; [Choi, H. J.; Kim, J. Y.; Hong, S. D.; Ha, M. Y.] Pusan Natl Univ, Sch Mech Engn, Pusan, South Korea

E-mail Address:
jkjang@pusan.ac.kr

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Cited Reference Count:
29

Times Cited:
0

Publisher:
TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND

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

ISSN:
0892-7022

DOI:
10.1080/08927020802635129

IDS Number:
435UL

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