High-pressure adsorption capacity and structure of CO2 in carbon slit pores : theory and simulation
We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores. The former shows a series of packing transitions that are well described by our density functional theory model developed earlier. In contrast, these tr...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 20(2004), 22 vom: 26. Okt., Seite 9612-20 |
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| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores. The former shows a series of packing transitions that are well described by our density functional theory model developed earlier. In contrast, these transitions are absent for the three-center model. Analysis of the simulation results shows that alternations of flat-lying molecules and rotated molecules can occur as the pore width is increased. The presence or absence of quadrupoles has negligible effect on these high-density structures |
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| Beschreibung: | Date Completed 26.05.2006 Date Revised 19.10.2004 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |