Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite
The adsorption of benzene on silicalite has been investigated through the use of the Monte Carlo method. Calculations have been performed using an empirical atom-atom potential. The resulting concept of preferred adsorption sites has been applied to a combinatorial model of the pore-filling process....
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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SAGE Publications
1988-09-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1177/026361748800500302 |
| _version_ | 1797284416477724672 |
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| author | B. Grauert K. Fiedler |
| author_facet | B. Grauert K. Fiedler |
| author_sort | B. Grauert |
| collection | DOAJ |
| description | The adsorption of benzene on silicalite has been investigated through the use of the Monte Carlo method. Calculations have been performed using an empirical atom-atom potential. The resulting concept of preferred adsorption sites has been applied to a combinatorial model of the pore-filling process. Differential heat of adsorption curves have been calculated from this combinatorial model as well as by Monte Carlo runs. Good agreement is demonstrated with measured adsorption heat curves over a wide range. |
| first_indexed | 2024-03-07T17:47:44Z |
| format | Article |
| id | doaj.art-35ea4a3c69a64c6299bd6b93b28f4fb4 |
| institution | Directory Open Access Journal |
| issn | 0263-6174 2048-4038 |
| language | English |
| last_indexed | 2024-03-07T17:47:44Z |
| publishDate | 1988-09-01 |
| publisher | SAGE Publications |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj.art-35ea4a3c69a64c6299bd6b93b28f4fb42024-03-02T14:33:56ZengSAGE PublicationsAdsorption Science & Technology0263-61742048-40381988-09-01510.1177/026361748800500302Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on SilicaliteB. Grauert0K. Fiedler1Central Institute of Physical Chemistry, GDR Academy of Sciences, Rudower Chaussee 5, DDR-1199 Berlin-Adlershof. East Germany.Central Institute of Physical Chemistry, GDR Academy of Sciences, Rudower Chaussee 5, DDR-1199 Berlin-Adlershof. East Germany.The adsorption of benzene on silicalite has been investigated through the use of the Monte Carlo method. Calculations have been performed using an empirical atom-atom potential. The resulting concept of preferred adsorption sites has been applied to a combinatorial model of the pore-filling process. Differential heat of adsorption curves have been calculated from this combinatorial model as well as by Monte Carlo runs. Good agreement is demonstrated with measured adsorption heat curves over a wide range.https://doi.org/10.1177/026361748800500302 |
| spellingShingle | B. Grauert K. Fiedler Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite Adsorption Science & Technology |
| title | Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite |
| title_full | Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite |
| title_fullStr | Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite |
| title_full_unstemmed | Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite |
| title_short | Monte Carlo Calculations: Thermodynamic Functions in Zeolites II. Adsorption of Benzene on Silicalite |
| title_sort | monte carlo calculations thermodynamic functions in zeolites ii adsorption of benzene on silicalite |
| url | https://doi.org/10.1177/026361748800500302 |
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