Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit
The separation of liquid mixture components is relevant to many applications—ranging from water purification to biofuel production—and is a growing concern related to the UN Sustainable Development Goals (SDGs), such as “Clean water and Sanitation” and “Affordable and clean energy”. One promising te...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/9/3697 |
| _version_ | 1797602170189643776 |
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| author | Roger Bellido-Peralta Fabio Leoni Carles Calero Giancarlo Franzese |
| author_facet | Roger Bellido-Peralta Fabio Leoni Carles Calero Giancarlo Franzese |
| author_sort | Roger Bellido-Peralta |
| collection | DOAJ |
| description | The separation of liquid mixture components is relevant to many applications—ranging from water purification to biofuel production—and is a growing concern related to the UN Sustainable Development Goals (SDGs), such as “Clean water and Sanitation” and “Affordable and clean energy”. One promising technique is using graphene slit-pores as filters, or sponges, because the confinement potentially affects the properties of the mixture components in different ways, favoring their separation. However, no systematic study has shown how the size of a pore changes the thermodynamics of the surrounding mixture. Here, we focus on water–methanol mixtures and explore, using Molecular Dynamics simulations, the effects of a graphene pore, with size ranging from 6.5 to 13 Å, for three compositions: pure water, 90%–10%, and 75%–25% water–methanol. We show that tuning the pore size can change the mixture pressure, density and composition in bulk due to the size-dependent methanol sequestration within the pore. Our results can help in optimizing the graphene pore size for filtering applications. |
| first_indexed | 2024-03-11T04:12:14Z |
| format | Article |
| id | doaj.art-76f54673e31f4d5db4dfcfac99dfa934 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T04:12:14Z |
| publishDate | 2023-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-76f54673e31f4d5db4dfcfac99dfa9342023-11-17T23:22:14ZengMDPI AGMolecules1420-30492023-04-01289369710.3390/molecules28093697Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene SlitRoger Bellido-Peralta0Fabio Leoni1Carles Calero2Giancarlo Franzese3Secció de Física Estadística i Interdisciplinària, Departament de Física de la Matèria Condensada, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, SpainDepartment of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, ItalySecció de Física Estadística i Interdisciplinària, Departament de Física de la Matèria Condensada, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, SpainSecció de Física Estadística i Interdisciplinària, Departament de Física de la Matèria Condensada, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, SpainThe separation of liquid mixture components is relevant to many applications—ranging from water purification to biofuel production—and is a growing concern related to the UN Sustainable Development Goals (SDGs), such as “Clean water and Sanitation” and “Affordable and clean energy”. One promising technique is using graphene slit-pores as filters, or sponges, because the confinement potentially affects the properties of the mixture components in different ways, favoring their separation. However, no systematic study has shown how the size of a pore changes the thermodynamics of the surrounding mixture. Here, we focus on water–methanol mixtures and explore, using Molecular Dynamics simulations, the effects of a graphene pore, with size ranging from 6.5 to 13 Å, for three compositions: pure water, 90%–10%, and 75%–25% water–methanol. We show that tuning the pore size can change the mixture pressure, density and composition in bulk due to the size-dependent methanol sequestration within the pore. Our results can help in optimizing the graphene pore size for filtering applications.https://www.mdpi.com/1420-3049/28/9/3697Molecular Dynamicsnanoconfinementgraphenewatermethanolsequestration |
| spellingShingle | Roger Bellido-Peralta Fabio Leoni Carles Calero Giancarlo Franzese Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit Molecules Molecular Dynamics nanoconfinement graphene water methanol sequestration |
| title | Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit |
| title_full | Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit |
| title_fullStr | Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit |
| title_full_unstemmed | Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit |
| title_short | Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit |
| title_sort | size pore dependent methanol sequestration from water methanol mixtures by an embedded graphene slit |
| topic | Molecular Dynamics nanoconfinement graphene water methanol sequestration |
| url | https://www.mdpi.com/1420-3049/28/9/3697 |
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