Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks
The efficient separation of light hydrocarbons, particularly alkanes from their isomers (C<sub>5</sub>–C<sub>6</sub>), represents a significant and energy-intensive challenge for the petrochemical industry. Metal-Organic Frameworks (MOFs) offer promising solutions due to thei...
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MDPI AG
2025-06-01
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| Online Access: | https://www.mdpi.com/2297-8739/12/6/152 |
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| author | Néstor Ariel Pérez-Chávez Matias Rafti Alberto Gustavo Albesa |
| author_facet | Néstor Ariel Pérez-Chávez Matias Rafti Alberto Gustavo Albesa |
| author_sort | Néstor Ariel Pérez-Chávez |
| collection | DOAJ |
| description | The efficient separation of light hydrocarbons, particularly alkanes from their isomers (C<sub>5</sub>–C<sub>6</sub>), represents a significant and energy-intensive challenge for the petrochemical industry. Metal-Organic Frameworks (MOFs) offer promising solutions due to their exceptional porosity, surface area, and, crucially, their structural and chemical tunability. This study employs advanced computational methods, including Grand Canonical Monte Carlo (GCMC) simulations and Molecular Dynamics (MD), to systematically investigate the adsorption and separation of pentane isomers (n-pentane, isopentane, and neopentane) in the UiO-66 MOF family. Specifically, the impact of organic linker functionalization with -H (parent), -NH<sub>2</sub>, -CH<sub>3</sub>, and -COOH groups on adsorption isotherms, isosteric heats, and competitive behavior in mixtures is evaluated. The analysis provides a molecular-level view of host-guest and guest-guest interactions, elucidating the recognition and selectivity mechanisms governing the separation of these C5 isomers and the potential for engineering MOF materials for this application. |
| format | Article |
| id | doaj-art-dbd38d65de9c403aa7286829dd45c2f6 |
| institution | Matheson Library |
| issn | 2297-8739 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Separations |
| spelling | doaj-art-dbd38d65de9c403aa7286829dd45c2f62025-06-25T14:25:56ZengMDPI AGSeparations2297-87392025-06-0112615210.3390/separations12060152Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic FrameworksNéstor Ariel Pérez-Chávez0Matias Rafti1Alberto Gustavo Albesa2Department of Chemistry, Faculty of Exact Sciences, INIFTA, National University of La Plata and CONICET, C.C. 16, Suc. 4, La Plata B1904DPI, ArgentinaDepartment of Chemistry, Faculty of Exact Sciences, INIFTA, National University of La Plata and CONICET, C.C. 16, Suc. 4, La Plata B1904DPI, ArgentinaDepartment of Chemistry, Faculty of Exact Sciences, INIFTA, National University of La Plata and CONICET, C.C. 16, Suc. 4, La Plata B1904DPI, ArgentinaThe efficient separation of light hydrocarbons, particularly alkanes from their isomers (C<sub>5</sub>–C<sub>6</sub>), represents a significant and energy-intensive challenge for the petrochemical industry. Metal-Organic Frameworks (MOFs) offer promising solutions due to their exceptional porosity, surface area, and, crucially, their structural and chemical tunability. This study employs advanced computational methods, including Grand Canonical Monte Carlo (GCMC) simulations and Molecular Dynamics (MD), to systematically investigate the adsorption and separation of pentane isomers (n-pentane, isopentane, and neopentane) in the UiO-66 MOF family. Specifically, the impact of organic linker functionalization with -H (parent), -NH<sub>2</sub>, -CH<sub>3</sub>, and -COOH groups on adsorption isotherms, isosteric heats, and competitive behavior in mixtures is evaluated. The analysis provides a molecular-level view of host-guest and guest-guest interactions, elucidating the recognition and selectivity mechanisms governing the separation of these C5 isomers and the potential for engineering MOF materials for this application.https://www.mdpi.com/2297-8739/12/6/152Metal-Organic FrameworksUiO-66pentane isomersadsorptionseparationGCMC simulations |
| spellingShingle | Néstor Ariel Pérez-Chávez Matias Rafti Alberto Gustavo Albesa Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks Separations Metal-Organic Frameworks UiO-66 pentane isomers adsorption separation GCMC simulations |
| title | Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks |
| title_full | Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks |
| title_fullStr | Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks |
| title_full_unstemmed | Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks |
| title_short | Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks |
| title_sort | computational study on the separation of pentane isomers in functionalized uio 66 metal organic frameworks |
| topic | Metal-Organic Frameworks UiO-66 pentane isomers adsorption separation GCMC simulations |
| url | https://www.mdpi.com/2297-8739/12/6/152 |
| work_keys_str_mv | AT nestorarielperezchavez computationalstudyontheseparationofpentaneisomersinfunctionalizeduio66metalorganicframeworks AT matiasrafti computationalstudyontheseparationofpentaneisomersinfunctionalizeduio66metalorganicframeworks AT albertogustavoalbesa computationalstudyontheseparationofpentaneisomersinfunctionalizeduio66metalorganicframeworks |