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Title: Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores

Abstract

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.

Authors:
 [1];  [1];  [2];  [2];  [3]
  1. Vanderbilt University
  2. ORNL
  3. North Carolina State University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1003179
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Adsorption; Journal Volume: 11; Journal Issue: S1
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; ADSORPTION ISOTHERMS; CARBON; HYSTERESIS; NANOTUBES; UPTAKE; WATER; WIDTH; X-RAY DIFFRACTION

Citation Formats

StrioloDr., A, Naicker, P. K., Chialvo, Ariel A, Cummings, Peter T, and Gubbins, Dr. K. E. Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores. United States: N. p., 2005. Web. doi:10.1007/s10450-005-5957-9.
StrioloDr., A, Naicker, P. K., Chialvo, Ariel A, Cummings, Peter T, & Gubbins, Dr. K. E. Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores. United States. doi:10.1007/s10450-005-5957-9.
StrioloDr., A, Naicker, P. K., Chialvo, Ariel A, Cummings, Peter T, and Gubbins, Dr. K. E. Sat . "Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores". United States. doi:10.1007/s10450-005-5957-9.
@article{osti_1003179,
title = {Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores},
author = {StrioloDr., A and Naicker, P. K. and Chialvo, Ariel A and Cummings, Peter T and Gubbins, Dr. K. E.},
abstractNote = {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.},
doi = {10.1007/s10450-005-5957-9},
journal = {Adsorption},
number = S1,
volume = 11,
place = {United States},
year = {Sat Jan 01 00:00:00 EST 2005},
month = {Sat Jan 01 00:00:00 EST 2005}
}