Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements
An application of a previously developed force field for the adsorption of hydrocarbons onto silicalite (Pascual et al. 2003) to linear alkane/sodium faujasite systems is reported. In order to extend this force field from siliceous to cationic zeolites, it is proposed that account be taken of the po...
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2006-10-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/026361706781355028 |
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| author | Aurélie Wender Alain Barreau Catherine Lefebvre Angela Di Lella Anne Boutin Philippe Ungerer Alain H. Fuchs |
| author_facet | Aurélie Wender Alain Barreau Catherine Lefebvre Angela Di Lella Anne Boutin Philippe Ungerer Alain H. Fuchs |
| author_sort | Aurélie Wender |
| collection | DOAJ |
| description | An application of a previously developed force field for the adsorption of hydrocarbons onto silicalite (Pascual et al. 2003) to linear alkane/sodium faujasite systems is reported. In order to extend this force field from siliceous to cationic zeolites, it is proposed that account be taken of the polarization component of the zeolite-molecule interaction energy. A first-order polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears to amount to 30–40% of the zeolite-alkane interaction energy as a consequence of the strong electric field created by the sodium cation distribution and the negatively charged framework. This approach is compared with the experimental adsorption isotherms of ethane, propane, n-octane and n-decane in NaY taken from the literature and with original measurements of n-butane isotherms in NaY obtained by thermogravimetric methods. Henry constants and heats of adsorption at zero coverage of n-alkanes (n = 6–10) have also been compared with experimental measurements. Although no specific parameter was invoked for extending the force field, general agreement between the simulation results and experiment was satisfactory. Cation redistribution upon alkane adsorption was not observed in these simulations. |
| format | Article |
| id | doaj-art-f5bd400363ff424581ff51706206cb5e |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2006-10-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-f5bd400363ff424581ff51706206cb5e2025-01-03T01:24:45ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382006-10-012410.1260/026361706781355028Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental MeasurementsAurélie Wender0Alain Barreau1Catherine Lefebvre2Angela Di Lella3Anne Boutin4Philippe Ungerer5Alain H. Fuchs6 Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405 Orsay, France Institut Français du Pétrole, 1-4 avenue de Bois Préau, 92852 Rueil-Malmaison Cedex, France Institut Français du Pétrole, 1-4 avenue de Bois Préau, 92852 Rueil-Malmaison Cedex, France Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405 Orsay, France Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405 Orsay, France Institut Français du Pétrole, 1-4 avenue de Bois Préau, 92852 Rueil-Malmaison Cedex, France Ecole Nationale Supérieure de Chimie de Paris (ENSCP), 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, FranceAn application of a previously developed force field for the adsorption of hydrocarbons onto silicalite (Pascual et al. 2003) to linear alkane/sodium faujasite systems is reported. In order to extend this force field from siliceous to cationic zeolites, it is proposed that account be taken of the polarization component of the zeolite-molecule interaction energy. A first-order polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears to amount to 30–40% of the zeolite-alkane interaction energy as a consequence of the strong electric field created by the sodium cation distribution and the negatively charged framework. This approach is compared with the experimental adsorption isotherms of ethane, propane, n-octane and n-decane in NaY taken from the literature and with original measurements of n-butane isotherms in NaY obtained by thermogravimetric methods. Henry constants and heats of adsorption at zero coverage of n-alkanes (n = 6–10) have also been compared with experimental measurements. Although no specific parameter was invoked for extending the force field, general agreement between the simulation results and experiment was satisfactory. Cation redistribution upon alkane adsorption was not observed in these simulations.https://doi.org/10.1260/026361706781355028 |
| spellingShingle | Aurélie Wender Alain Barreau Catherine Lefebvre Angela Di Lella Anne Boutin Philippe Ungerer Alain H. Fuchs Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements Adsorption Science & Technology |
| title | Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements |
| title_full | Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements |
| title_fullStr | Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements |
| title_full_unstemmed | Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements |
| title_short | Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements |
| title_sort | adsorption of n alkanes in faujasite zeolites molecular simulation study and experimental measurements |
| url | https://doi.org/10.1260/026361706781355028 |
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