Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation
In this article, the adsorption properties of 13X zeolite have been studied using dynamic simulation. The COMPASS force field is used to identify water adsorption isotherm on 13X zeolite. Ewald and Atom-Based group methods were used for the electrostatic and Van der Waals interactions. Li+, Na+, K+,...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Applied Surface Science Advances |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666523923001563 |
| _version_ | 1797389418460348416 |
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| author | Hojatollah Moradi Hedayat Azizpour Hamed Hadizadeh Saroghi Amin Esmaeili Nariman Rezamandi |
| author_facet | Hojatollah Moradi Hedayat Azizpour Hamed Hadizadeh Saroghi Amin Esmaeili Nariman Rezamandi |
| author_sort | Hojatollah Moradi |
| collection | DOAJ |
| description | In this article, the adsorption properties of 13X zeolite have been studied using dynamic simulation. The COMPASS force field is used to identify water adsorption isotherm on 13X zeolite. Ewald and Atom-Based group methods were used for the electrostatic and Van der Waals interactions. Li+, Na+, K+, Mg2+and Ca2+ were used as non-framework cations for compensating negative charge. Water adsorption isotherms on the 13X zeolite and different non-framework cations are calculated in the 293.15 – 373.15 K temperature range. Water Adsorption capacity on 13X zeolite for all non-framework cations decreased by increasing the temperature and reducing pressure. Freundlich model was considered for describing water adsorption on 13X zeolite. Isosteric heat of adsorption using the Freundlich model was obtained between the range 44.23 - 83.13 kJ/mol, which has good compliance with the experimental results. The results showed that water has better adsorption on 13X zeolite with Na+ as a non-framework cation compared to the other non-framework cations (Li+, K+, Mg2+and Ca2+), and this type of non-framework cation is a suitable candidate for water adsorption. |
| first_indexed | 2024-03-08T22:55:33Z |
| format | Article |
| id | doaj.art-79dcc16144a84ef9b2f5a425b28760c5 |
| institution | Directory Open Access Journal |
| issn | 2666-5239 |
| language | English |
| last_indexed | 2024-03-08T22:55:33Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Applied Surface Science Advances |
| spelling | doaj.art-79dcc16144a84ef9b2f5a425b28760c52023-12-16T06:09:35ZengElsevierApplied Surface Science Advances2666-52392023-12-0118100522Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulationHojatollah Moradi0Hedayat Azizpour1Hamed Hadizadeh Saroghi2Amin Esmaeili3Nariman Rezamandi4Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, IranSurface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran; Department of Chemical Engineering, Fouman Faculty of Engineering, College of Engineering, University of Tehran, Fouman, IranDipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Alma Mater Studiorum, Università di Bologna, Via Terracini, 28, Bologna 40131, ItalyDepartment of Chemical Engineering, College of Engineering Technology, University of Doha for Science and Technology, 24449 Arab League St, Doha, Qatar; Corresponding author.Dipartimento di Ingegneria Civile, Chimica, Ambientale e dei Materiali (DICAM), Alma Mater Studiorum, Università di Bologna, Via Terracini, 28, Bologna 40131, ItalyIn this article, the adsorption properties of 13X zeolite have been studied using dynamic simulation. The COMPASS force field is used to identify water adsorption isotherm on 13X zeolite. Ewald and Atom-Based group methods were used for the electrostatic and Van der Waals interactions. Li+, Na+, K+, Mg2+and Ca2+ were used as non-framework cations for compensating negative charge. Water adsorption isotherms on the 13X zeolite and different non-framework cations are calculated in the 293.15 – 373.15 K temperature range. Water Adsorption capacity on 13X zeolite for all non-framework cations decreased by increasing the temperature and reducing pressure. Freundlich model was considered for describing water adsorption on 13X zeolite. Isosteric heat of adsorption using the Freundlich model was obtained between the range 44.23 - 83.13 kJ/mol, which has good compliance with the experimental results. The results showed that water has better adsorption on 13X zeolite with Na+ as a non-framework cation compared to the other non-framework cations (Li+, K+, Mg2+and Ca2+), and this type of non-framework cation is a suitable candidate for water adsorption.http://www.sciencedirect.com/science/article/pii/S2666523923001563Adsorption isothermCOMPASS force field13X zeoliteDynamic simulationNon-framework cation |
| spellingShingle | Hojatollah Moradi Hedayat Azizpour Hamed Hadizadeh Saroghi Amin Esmaeili Nariman Rezamandi Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation Applied Surface Science Advances Adsorption isotherm COMPASS force field 13X zeolite Dynamic simulation Non-framework cation |
| title | Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation |
| title_full | Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation |
| title_fullStr | Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation |
| title_full_unstemmed | Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation |
| title_short | Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation |
| title_sort | prediction of water adsorption isotherm on 13x zeolite in different temperatures and investigating the effect of non framework cations using dynamic simulation |
| topic | Adsorption isotherm COMPASS force field 13X zeolite Dynamic simulation Non-framework cation |
| url | http://www.sciencedirect.com/science/article/pii/S2666523923001563 |
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