Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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AU Leung, K
Rempe, SB
AF Leung, Kevin
Rempe, Susan B.
TI Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular
Dynamics Simulations
SO JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
LA English
DT Article
DE Nanopores; Electrolytes; Ion Channels; Non-Equilibrium Molecular
Dynamics; Pressure-Driven; Potential of Mean Force
ID CARBON NANOTUBE MEMBRANES; WATER TRANSPORT; CHANNELS; RECTIFICATION;
POTENTIALS; HYDRATION
AB We perform pressure-driven non-equilibrium molecular dynamics (MID)
simulations to drive a 1.0 M NaCl electrolyte through a dipole-lined
smooth nanopore of diameter 12 A penetrating a model membrane. We show
that partial, about 70-80%, Cl- rejection is achieved at a similar to
68 atmosphere pressure. At the high water flux achieved in these model
nanopores, which are particularly pertinent to atomistically smooth
carbon nanotube membranes that permit fast water transport, the ion
rejection ratio decreases with increasing water flux. The computed
potential of mean force of Cl- frozen inside the nanopore reveals a
barrier of 6.4 kcal/mol in 1.0 M NaCl solution. The Cl- permeation
occurs despite the barrier, and this is identified as a dynamical
effect, with ions carried along by the water flux. Na+-CI- ion-pairing
or aggregation near the pore entrance and inside the pore, where the
dielectric screening is weaker than in bulk water, is critical to Cl-
permeation. We also consider negative charges decorating the rim and
the interior of the pore instead of dipoles, and find that, with
sufficient pressure, Cl- from a 1.0 M NaCl solution readily passes
through such nanopores.
C1 [Leung, Kevin; Rempe, Susan B.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Leung, K, Sandia Natl Labs, MS 1415 & 0895, Albuquerque, NM 87185 USA.
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NR 32
TC 0
PU AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA
91381-1439 USA
SN 1546-1955
DI 10.1166/jctn.2009.1250
PD AUG
VL 6
IS 8
SI Sp. Iss. SI
BP 1948
EP 1955
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
GA 495JL
UT ISI:000269887100012
ER
PT J
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AU Meshot, ER
Plata, DL
Tawfick, S
Zhang, YY
Verploegen, EA
Hart, AJ
AF Meshot, Eric R.
Plata, Desiree L.
Tawfick, Sameh
Zhang, Yongyi
Verploegen, Eric A.
Hart, A. John
TI Engineering Vertically Aligned Carbon Nanotube Growth by Decoupled
Thermal Treatment of Precursor and Catalyst
SO ACS NANO
LA English
DT Article
DE carbon nanotube; aligned; kinetics; catalyst; X-ray scattering;
chemical vapor deposition
ID CHEMICAL-VAPOR-DEPOSITION; DIFFUSION-CONTROLLED KINETICS; IN-SITU
MEASUREMENTS; MICELLAR THIN-FILMS; EMISSION PROPERTIES;
METAL-CATALYSTS; SMALL-DIAMETER; AREAL DENSITY; PARTICLE-SIZE; ARRAY
GROWTH
AB We study synthesis of vertically aligned carbon nanotube (CNT)
"forests" by a decoupled method that facilitates control of the mean
diameter and structural quality of the CNTs and enables tuning of the
kinetics for efficient growth to forest heights of several millimeters.
The growth substrate temperature (T-s) primarily determines the CNT
diameter, whereas independent and rapid thermal treatment (T-p) of the
C2H4/H-2 reactant mixture significantly changes the growth rate and
terminal forest height but does not change the CNT diameter.
Synchrotron X-ray scattering is utilized for precise, nondestructive
measurement of CNT diameter in large numbers of samples. CNT structural
quality monotonically increases with T-s yet decreases with T-p and
forests grown by this decoupled method have significantly higher
quality than those grown using a conventional single-zone tube furnace.
Chemical analysis reveals that the thermal treatment generates a broad
population of hydrocarbon species, and a nonmonotonic relationship
between catalyst lifetime and T-p suggests that certain carbon species
either enhance or inhibit CNT growth. However, the forest height
kinetics, as measured in real-time during growth, are self-similar,
thereby indicating that a common mechanism of growth termination may be
present over a wide range of process conditions.
C1 [Meshot, Eric R.; Tawfick, Sameh; Zhang, Yongyi; Hart, A. John] Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA.
[Plata, Desiree L.] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA.
[Plata, Desiree L.] Woods Hole Oceanog Inst, Marine Chem & Geochem Dept, Woods Hole, MA 02543 USA.
[Verploegen, Eric A.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
RP Hart, AJ, Univ Michigan, Dept Mech Engn, 2350 Hayward St, Ann Arbor, MI
48109 USA.
EM ajohnh@umich.edu
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NR 64
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1936-0851
DI 10.1021/nn900446a
PD SEP
VL 3
IS 9
BP 2477
EP 2486
SC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary
GA 496PY
UT ISI:000269988600008
ER
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