Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism
We present molecular simulation results of the adsorption of krypton in a model of MCM-41 mesoporous material. The adsorption isotherm and adsorption enthalpies have been studied at 77 K. The comparison of experimental and simulation data allows us to analyze how the available interaction models (Kr...
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| Veröffentlicht in: | Физика низких температур |
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| Datum: | 2003 |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2003
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| Zitieren: | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism / Bogdan Kuchta, Philip Llewellyn, Renaud Denoyel, Lucyna Firlej // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 1152-1155. — Бібліогр.: 5 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862618860072468480 |
|---|---|
| author | Kuchta, Bogdan Llewellyn, Philip Denoyel, Renaud Firlej, Lucyna |
| author_facet | Kuchta, Bogdan Llewellyn, Philip Denoyel, Renaud Firlej, Lucyna |
| citation_txt | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism / Bogdan Kuchta, Philip Llewellyn, Renaud Denoyel, Lucyna Firlej // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 1152-1155. — Бібліогр.: 5 назв. — англ. |
| collection | DSpace DC |
| container_title | Физика низких температур |
| description | We present molecular simulation results of the adsorption of krypton in a model of MCM-41 mesoporous material. The adsorption isotherm and adsorption enthalpies have been studied at 77 K. The comparison of experimental and simulation data allows us to analyze how the available interaction models (Kr–Kr and Kr–walls) are able to reproduce the experimental situation. The role of the heterogeneous interactions versus homogenous model is studied and compared with the previous simulation results of nitrogen adsorption in MCM-41. The results show that a model of ideal cylindrical pores gives qualitatively and quantitatively different results. A distribution of the adsorption sites must exist to explain the loading at low pressure (below capillary condensation). Such distribution in MCM-41 is a consequence of non-homogenous walls that contain a wide variety of attractive sites ranging from weakly attractive silica-type to highly attractive regions. In our simulations, the MCM-41 structure is modeled as an amorphous array of oxygen and silicon atoms, each one interacting with an adsorptive atom via the atom-atom potential. The distribution of the adsorption sites is merely a consequence of local atomic structure. Such a model of the wall reproduces the smooth increase in loading seen experimentally.
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| first_indexed | 2025-12-07T13:15:44Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-128945 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-12-07T13:15:44Z |
| publishDate | 2003 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
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| spelling | Kuchta, Bogdan Llewellyn, Philip Denoyel, Renaud Firlej, Lucyna 2018-01-14T13:24:24Z 2018-01-14T13:24:24Z 2003 Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism / Bogdan Kuchta, Philip Llewellyn, Renaud Denoyel, Lucyna Firlej // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 1152-1155. — Бібліогр.: 5 назв. — англ. 0132-6414 PACS: 64.70.Fx, 68.43.De, 68.43.Fg, 61.43.Bn https://nasplib.isofts.kiev.ua/handle/123456789/128945 We present molecular simulation results of the adsorption of krypton in a model of MCM-41 mesoporous material. The adsorption isotherm and adsorption enthalpies have been studied at 77 K. The comparison of experimental and simulation data allows us to analyze how the available interaction models (Kr–Kr and Kr–walls) are able to reproduce the experimental situation. The role of the heterogeneous interactions versus homogenous model is studied and compared with the previous simulation results of nitrogen adsorption in MCM-41. The results show that a model of ideal cylindrical pores gives qualitatively and quantitatively different results. A distribution of the adsorption sites must exist to explain the loading at low pressure (below capillary condensation). Such distribution in MCM-41 is a consequence of non-homogenous walls that contain a wide variety of attractive sites ranging from weakly attractive silica-type to highly attractive regions. In our simulations, the MCM-41 structure is modeled as an amorphous array of oxygen and silicon atoms, each one interacting with an adsorptive atom via the atom-atom potential. The distribution of the adsorption sites is merely a consequence of local atomic structure. Such a model of the wall reproduces the smooth increase in loading seen experimentally. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Spectroscopy in Cryocrystals and Matrices Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism Article published earlier |
| spellingShingle | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism Kuchta, Bogdan Llewellyn, Philip Denoyel, Renaud Firlej, Lucyna Spectroscopy in Cryocrystals and Matrices |
| title | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism |
| title_full | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism |
| title_fullStr | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism |
| title_full_unstemmed | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism |
| title_short | Monte Carlo simulations of krypton adsorption in nanopores: Influence of pore wall heterogeneity on the adsorption mechanism |
| title_sort | monte carlo simulations of krypton adsorption in nanopores: influence of pore wall heterogeneity on the adsorption mechanism |
| topic | Spectroscopy in Cryocrystals and Matrices |
| topic_facet | Spectroscopy in Cryocrystals and Matrices |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/128945 |
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