Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores

Journal Article · Sat Jan 01 04:00:00 EST 2005 · Adsorption

DOI:https://doi.org/10.1007/s10450-005-5957-9· OSTI ID:1003179

Naicker, P. K. ^[1]; Chialvo, Ariel A ^[2]; Cummings, Peter T ^[2]; Gubbins, Dr. K. E. ^[3]

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1. Vanderbilt University
2. ORNL
3. North Carolina State University

Grand canonical Monte Carlo simulations are performed to study the adsorption of water in single-walled carbon nanotubes (SWCNs). At room temperature the resulting adsorption isotherms in (10:10) and wider SWCNs are characterized by negligible amount of water uptake at low pressures, sudden and complete pore filling once a threshold pressure is reached, and wide adsorption/desorption hysteresis loops. The width of these loops decreases as pore diameter narrows. Adsorption/desorption hysteresis loops are not observed for water adsorption in (6:6) SWCNs. When the nanotubes are doped with small amounts of oxygenated sites it is possible to obtain adsorption isotherms in which the water uptake increases gradually as the pressure increases. Simulated X-ray diffraction patterns for confined water are also reported.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1003179
• Journal Information: Adsorption, Journal Name: Adsorption Journal Issue: S1 Vol. 11; ISSN 1572-8757; ISSN 0929-5607
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ADSORPTION
ADSORPTION ISOTHERMS
CARBON
HYSTERESIS
NANOTUBES
UPTAKE
WATER
WIDTH
X-RAY DIFFRACTION