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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