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.
| Original language | English |
|---|---|
| Pages (from-to) | 397-401 |
| Number of pages | 5 |
| Journal | Adsorption |
| Volume | 11 |
| Issue number | Suppl 1 |
| DOIs | |
| Publication status | Published - Jul 2005 |
Keywords
- Debye-functional analysis
- Grand canonical Monte Carlo simulations
- SPC/E water
- XRD pattern
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Surfaces and Interfaces
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