Density functional theory model of adsorption deformation
Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorou...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 22(2006), 26 vom: 19. Dez., Seite 10864-8 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2006
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorous theoretical description of this phenomenon is lacking. We report the nonlocal density functional theory (NLDFT) calculations that reproduce almost quantitatively the adsorption and strain isotherms of Kr and Xe on zeolite X. This system exhibits characteristic contraction at low vapor pressures and swelling at high vapor pressures. We show that the experimentally observed changes in the adsorbent volume are proportional to the solvation (disjoining) pressure caused by the adsorption stress exerted on the pore walls. The proposed NLDFT model can be used for the interpretation of adsorption measurements in micro- and mesoporous materials and for the characterization of their mechanical properties |
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| Beschreibung: | Date Completed 26.01.2007 Date Revised 12.12.2006 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |