Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores

被引：0
|
作者：
Alberto Striolo
Pavanandan K. Naicker
Ariel A. Chialvo
Peter T. Cummings
Keith E. Gubbins
机构：
[1] Vanderbilt University,Department of Chemical Engineering
[2] Oak Ridge National Laboratory,Chemical Sciences Division
[3] Vanderbilt University,Department of Chemical Engineering
[4] Oak Ridge National Laboratory,Chemical Sciences Division
[5] North Carolina State University,Department of Chemical Engineering
来源：
Adsorption | 2005年 / 11卷
关键词：
SPC/E water; grand canonical Monte Carlo simulations; Debye-functional analysis; XRD pattern;
D O I：
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中图分类号：
学科分类号：
摘要：
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.
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页码：397 / 401
页数：4
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