Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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AU Konduri, S
Tong, HM
Chempath, S
Nair, S
AF Konduri, Suchitra
Tong, Ho Ming
TI Water in single-walled aluminosilicate nanotubes: Diffusion and
adsorption properties
SO JOURNAL OF PHYSICAL CHEMISTRY C
LA English
DT Article
ID MIXED-OXIDE NANOTUBES; CARBON NANOTUBES; MOLECULAR-DYNAMICS; TRANSPORT;
MEMBRANES; ZEOLITES; SIMULATIONS; RESISTANCES; DIMENSIONS; SILICALITE
AB Single-walled aluminosilicate nanotubes are attractive materials for
construction of nanofluidic devices. They have a well-defined
structure, a hydrophilic interior with periodic wide and narrow
regions, precisely tunable length and diameter, and a functionalizable
interior for tuning mass transport and adsorption properties. We report
a computational and experimental investigation that highlights the
unique adsorption and diffusive water transport properties of these
nanotubes. Axial self-diffusivities of water molecules (at loadings
ranging from near-infinite dilution to near-saturation) are calculated
by molecular dynamics (MD) simulations, whereas adsorption properties
are computed with grand canonical Monte Carlo (GCMC) simulations and
are also compared to experimental data. The transport diffusivities are
evaluated through the Darken approximation. Water transport in these
nanotubes at room temperature was observed to occur via Fickian
diffusion. The self-diffusivity decreases with an increase in water
content,. whereas the transport diffusivity exhibited a maximum at
intermediate water content. The diffusivities were comparable to the
diffusivity of bulk liquid water and hence are considerably higher than
in other nanoporous aluminosilicates such as zeolites. The computed
adsorption isotherms exhibited inflections at low partial pressures
(similar to 6 mm Hg) with a large fraction of adsorption occurring in
the pores of the nanotube displaying remarkable hydrophilicity. As a
combined result of the relatively fast Fickian diffusion of water,
hydrophilicity of the nanotubes, and short nanotube lengths, the
diffusive water flux through an aluminosilicate nanotube film is
predicted to be quite high (10(2)-10(3) mol m(-2) s(-1)), even at very
low pressure differentials across the membrane.
C1 Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA.
Los Alamos Natl Lab, Theoret Chem & Mol Phys Grp, Los Alamos, NM 87545 USA.
RP Nair, S, Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW,
Atlanta, GA 30332 USA.
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NR 38
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1932-7447
DI 10.1021/jp8025144
PD OCT 2
PY 2008
VL 112
IS 39
BP 15367
EP 15374
SC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary
GA 353FT
UT ISI:000259552200045
ER
EF
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