Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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AU Zambrano, HA
Walther, JH
Koumoutsakos, P
Sbalzarini, IF
AF Zambrano, Harvey A.
Walther, Jens H.
Koumoutsakos, Petros
Sbalzarini, Ivo F.
TI Thermophoretic Motion of Water Nanodroplets Confined inside Carbon
Nanotubes
SO NANO LETTERS
LA English
DT Article
ID MOLECULAR-DYNAMICS; THERMAL-DIFFUSION; MASS-TRANSPORT; CALIBRATION;
POTENTIALS; SIMULATION; PARTICLES; MEMBRANES; TRACKING; LIQUIDS
AB We study the thermophoretic motion of water nanodroplets confined
inside carbon nanotubes using molecular dynamics simulations. We find
that the nanodroplets move in the direction opposite the imposed
thermal gradient with a terminal velocity that is linearly proportional
to the gradient. The translational motion is associated with a solid
body rotation of the water nanodroplet coinciding with the helical
symmetry of the carbon nanotube. The thermal diffusion displays a weak
dependence on the wetting of the water-carbon nanotube interface. We
introduce the use of the moment scaling spectrum (MSS) in order to
determine the characteristics of the motion of the nanoparticles inside
the carbon nanotube. The MSS indicates that affinity of the nanodroplet
with the walls of the carbon nanotubes is important for the isothermal
diffusion and hence for the Soret coefficient of the system.
C1 [Zambrano, Harvey A.; Walther, Jens H.] Tech Univ Denmark, Dept Mech Engn, DK-2800 Lyngby, Denmark.
[Walther, Jens H.; Koumoutsakos, Petros] ETH, Computat Sci & Engn Lab, CH-8092 Zurich, Switzerland.
[Sbalzarini, Ivo F.] ETH, Inst Computat Sci, CH-8092 Zurich, Switzerland.
[Sbalzarini, Ivo F.] ETH, Swiss Inst Bioinformat, CH-8092 Zurich, Switzerland.
RP Walther, JH, Tech Univ Denmark, Dept Mech Engn, DK-2800 Lyngby, Denmark.
EM jhw@mek.dtu.dk
CR BARREIRO A, 2008, SCIENCE, V320, P775, DOI 10.1126/science.1155559
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NR 46
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
DI 10.1021/nl802429s
PD JAN
VL 9
IS 1
BP 66
EP 71
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 395IZ
UT ISI:000262519100012
ER
PT J
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AU Yu, M
Funke, HH
Falconer, JL
Noble, RD
AF Yu, Miao
Funke, Hans H.
Falconer, John L.
Noble, Richard D.
TI High Density, Vertically-Aligned Carbon Nanotube Membranes
SO NANO LETTERS
LA English
DT Article
ID GAS-TRANSPORT; FLUX
AB A method is presented to prepare high-density, vertically aligned
carbon nanotube (VA-CNT) membranes. The CNT arrays were prepared by
chemical vapor deposition (CO), and the arrays were collapsed into
dense membranes by capillary-forces due to solvent evaporation. The
average space between the CNTs after shrinkage was similar to 3 nm,
which is comparable to the pore size of the CNTs. Thus, the
interstitial pores between CNTs were not sealed, and gas permeated
through both CNTs and interstitial pores. Nanofiltration of gold
nanoparticles and N-2 adsorption indicated the pore diameters were
approximately 3 nm. Gas permeances, based on total membrane area, were
1-4 orders of magnitude higher than VA-CNT membranes in the literature,
and gas permeabilities were 4-7 orders of magnitude higher than
literature values. Gas permeances were approximately 450 times those
predicted for Knudsen diffusion, and ideal selectivities were similar
to or higher than Knudsen selectivities. These membranes separated a
larger molecule (triisopropyl orthoformate (TIPO)) from a smaller
molecule (n-. hexane) during pervaporation, possibly due to the
preferential adsorption, which indicates separation potential for
liquid mixtures.
C1 [Yu, Miao; Funke, Hans H.; Falconer, John L.; Noble, Richard D.] Univ Colorado, Dept Biol & Chem Engn, Boulder, CO 80309 USA.
RP Falconer, JL, Univ Colorado, Dept Biol & Chem Engn, Boulder, CO 80309
USA.
EM john.falconer@colorado.edu
CR CHAKRABARTI S, 2006, JPN J APPL PHYS 2, V45, L720, DOI
10.1143/JJAP.45.L720
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NR 14
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
DI 10.1021/nl802816h
PD JAN
VL 9
IS 1
BP 225
EP 229
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 395IZ
UT ISI:000262519100042
ER
PT J
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AU Wang, Q
AF Wang, Quan
TI Atomic Transportation via Carbon Nanotubes
SO NANO LETTERS
LA English
DT Article
ID SIMULATIONS; DYNAMICS
AB The transportation of helium atoms in a single-walled carbon nanotube
is reported via molecular dynamics simulations. The efficiency of the
atomic transportation is found to be dependent on the type of the
applied loading and the loading rate as well as the temperature in the
process. Simulations show the transportation is a result of the van der
Waals force between the nanotube and the helium atoms through a kink
propagation initiated in the nanotube.
C1 Univ Manitoba, Dept Mech & Mfg Engn, Winnipeg, MB R3T 5V6, Canada.
RP Wang, Q, Univ Manitoba, Dept Mech & Mfg Engn, Winnipeg, MB R3T 5V6,
Canada.
EM q_wang@umanitoba.ca
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NR 23
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
DI 10.1021/nl802829z
PD JAN
VL 9
IS 1
BP 245
EP 249
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 395IZ
UT ISI:000262519100046
ER
PT J
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AU Jee, SE
McGaughey, AJH
Sholl, DS
AF Jee, Sang Eun
McGaughey, Alan J. H.
Sholl, David S.
TI Molecular simulations of hydrogen and methane permeation through pore
mouth modified zeolite membranes
SO MOLECULAR SIMULATION
LA English
DT Article
DE zeolites; membranes; molecular dynamics
ID ASSISTED HYDROTHERMAL TREATMENT; MFI-TYPE ZEOLITE; ATOMISTIC
SIMULATIONS; DYNAMICS SIMULATIONS; SURFACE RESISTANCES; TRANSPORT
DIFFUSIVITIES; ABINITIO CALCULATIONS; SILICALITE MEMBRANES; CATALYTIC
CRACKING; CARBON NANOTUBES
AB Membrane-based separations are an attractive means to separate hydrogen
from gas mixtures in order to use hydrogen in energy-related
applications. Zeolite membranes are robust materials that are well
suited to be used in harsh conditions, but they are not typically
selective for hydrogen. Several studies have shown that highly
selective separations of hydrogen are possible using zeolite membranes
whose pore mouths have been chemically modified. An important challenge
for materials of this kind is to develop methods by which hydrogen
selectivity can be retained without significantly reducing the hydrogen
flux possible with an unmodified zeolite membrane. Motivated by this,
the effect of the pore mouth modification of silicalite was examined
using atomic-scale simulations. We developed methods to mimic the
chemical vapour deposition of Si and O atoms near the surface of a
silicalite crystal, and examined the flux of CH4 and H2 through the
resulting materials. Under some degrees of surface modification, the
CH4 flux was reduced much more than the H2 flux. This observation
indicates that careful control of surface modifying layers may be a
useful means of tailoring the performance of zeolite membranes for H2
separations.
C1 [Jee, Sang Eun; Sholl, David S.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA.
[McGaughey, Alan J. H.] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA.
RP Sholl, DS, Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr,
Atlanta, GA 30332 USA.
EM david.sholl@chbe.gatech.edu
CR *US DOE, 2004, FUEL CELL HDB
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NR 50
TC 0
PU TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN,
OXON, ENGLAND
SN 0892-7022
DI 10.1080/08927020802162900
VL 35
IS 1-2
BP 70
EP 78
SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
GA 397EG
UT ISI:000262644600009
ER
PT J
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AU Jakobtorweihen, S
Keil, FJ
AF Jakobtorweihen, S.
Keil, F. J.
TI Adsorption of alkanes, alkenes and their mixtures in single-walled
carbon nanotubes and bundles
SO MOLECULAR SIMULATION
LA English
DT Article
DE carbon nanotube; adsorption; alkanes; alkenes; molecular simulations
ID MONTE-CARLO-SIMULATION; UNITED-ATOM DESCRIPTION; MOLECULAR SIMULATION;
N-ALKANES; TRANSFERABLE POTENTIALS; HYDROGEN STORAGE; PHASE-EQUILIBRIA;
SILICALITE; ZEOLITES; NITROGEN
AB Monte Carlo simulations are employed to calculate pure component
adsorption isotherms of linear alkanes (C2-C12), alkenes (C2-C4) and
some of their binary mixtures (ethane-ethene, propane-propene,
cis-2-butene-trans-2-butene, propene-1-butene) in single-walled carbon
nanotubes. The zigzag structures of carbon nanotubes (CNTs) of various
diameters [(10,0), (20,0), (30,0) and (40,0)] are used. Furthermore,
Henry coefficients and isosteric heats of adsorption are calculated.
The dependence of these properties as a function of chain length
(carbon number) is presented. The relation of the critical parameters
and the isosteric heats of adsorption, observed earlier for zeolites,
could be confirmed for CNTs. The adsorption behaviour of 1-butene,
cis-2-butene and trans-2-butene are compared in detail. Radial density
profiles of 1-butene in a (40,0) nanotube for various pressures reveal
a build-up of three layers inside the pores with increasing pressure.
For all investigated binary mixtures, one of the component isotherms
shows a distinct maximum owing to an entropic effect and non-idealities
of the bulk gas phase behaviour. Additionally, adsorption in CNT
bundles in hexagonal arrangement is studied. Depending on the pore
arrangements, pore diameters and pressures, a fraction of the adsorbed
gases is located in the interstitial space.
C1 [Jakobtorweihen, S.; Keil, F. J.] Hamburg Univ Technol, Inst Chem React Engn, Hamburg, Germany.
RP Keil, FJ, Hamburg Univ Technol, Inst Chem React Engn, Hamburg, Germany.
EM keil@tu-harburg.de
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NR 48
TC 0
PU TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN,
OXON, ENGLAND
SN 0892-7022
DI 10.1080/08927020802378936
VL 35
IS 1-2
BP 90
EP 99
SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
GA 397EG
UT ISI:000262644600011
ER
PT J
*Record 6 of 7.
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AU Nicholson, D
Bhatia, SK
AF Nicholson, David
Bhatia, Suresh K.
TI Fluid transport in nanospaces
SO MOLECULAR SIMULATION
LA English
DT Article
DE adsorbate; transport; nanopores; momentum accomodation
ID INHOMOGENEOUS NONEQUILIBRIUM FLUIDS; MOMENTUM ACCOMMODATION
COEFFICIENTS; MOLECULAR-DYNAMICS SIMULATION; WALLED CARBON NANOTUBES;
SPINNING ROTOR GAUGE; MULTICOMPONENT SYSTEMS; BOUNDARY-CONDITIONS;
MASS-TRANSPORT; SELF-DIFFUSION; KINETIC-THEORY
AB We review recent progress in the transport of a fluid phase through
spaces of simple geometry (parallel sided slits or cylinders) in which
the confining walls restrict the fluid phase to a few molecular widths
in at least one dimension. We emphasise the fact that in such spaces,
the contingent solid phase plays a major role in creating strong
non-uniformity in directions normal to the confining surface, even at
very low fluid densities and ambient temperatures. Furthermore, the
adsorbent field of the solid distorts molecular trajectories from
linear and is a major factor in determining the extent to which
momentum tangential to the surface is re-allocated in the collision
process. The first part of the review surveys briefly the contributions
that can be made from computer simulation, and the nature of some
theoretical constructs relating to the problem; we focus, in particular
on the theoretical advances that have been made in Queensland over the
last few years. Following this we turn attention to progress in
understanding the molecular scattering process at the point of normal
momentum reversal at the surface and the theoretical and experimental
developments relating to the intriguing possibility of 'superfast' flow
in carbon nanotubes.
C1 [Nicholson, David; Bhatia, Suresh K.] Univ Queensland, Div Chem Engn, Brisbane, Qld, Australia.
RP Nicholson, D, Univ Queensland, Div Chem Engn, Brisbane, Qld, Australia.
EM d.nicholson@uq.edu.au
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NR 88
TC 0
PU TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN,
OXON, ENGLAND
SN 0892-7022
DI 10.1080/08927020802301912
VL 35
IS 1-2
BP 109
EP 121
SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
GA 397EG
UT ISI:000262644600013
ER
PT J
*Record 7 of 7.
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AU Mehta, A
Nelson, EJ
Webb, SM
Holt, JK
AF Mehta, Apurva
Nelson, Erik J.
Webb, Samuel M.
Holt, Jason K.
TI The Interaction of Bromide Ions with Graphitic Materials
SO ADVANCED MATERIALS
LA English
DT Article
ID X-RAY-DIFFRACTION; CARBON NANOTUBES
AB The detailed interactions between hydrated bromine ions and a number of
graphene-like surfaces are elucidated for the first time. A common edge
site that exhibits preferential binding of bromide is observed for all
materials. The local structure around the hydrated bromide in this
interaction region is that of the ion binding to a zigzag, convex site
on the graphene sheet edge, consistent with predictions of a recent
theoretical model.
C1 [Holt, Jason K.] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94550 USA.
[Mehta, Apurva; Nelson, Erik J.; Webb, Samuel M.] Stanford Synchrotron Radiat Lab, Menlo Pk, CA 94025 USA.
RP Holt, JK, Lawrence Livermore Natl Lab, Div Chem Sci, 7000 E Ave,
Livermore, CA 94550 USA.
EM jasonkholt@gmail.com
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NR 20
TC 0
PU WILEY-V C H VERLAG GMBH; PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY
SN 0935-9648
DI 10.1002/adma.200801602
PD JAN 5
VL 21
IS 1
BP 102
EP 106
SC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science,
Multidisciplinary
GA 396IV
UT ISI:000262586300014
ER
EF
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