Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration
Linde type A (LTA) aluminophosphate is a promising candidate for an energy storage material used for low-temperature solar and waste-heat management. The mechanism of reversible water adsorption, which is the basis for potential industrial applications, is still not clear. In this paper, we provide...
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| Format: | Članak |
| Jezik: | English |
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MDPI AG
2023-08-01
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| Serija: | Nanomaterials |
| Teme: | |
| Online pristup: | https://www.mdpi.com/2079-4991/13/17/2387 |
| _version_ | 1827727975605338112 |
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| author | Anže Hubman Janez Volavšek Tomaž Urbič Nataša Zabukovec Logar Franci Merzel |
| author_facet | Anže Hubman Janez Volavšek Tomaž Urbič Nataša Zabukovec Logar Franci Merzel |
| author_sort | Anže Hubman |
| collection | DOAJ |
| description | Linde type A (LTA) aluminophosphate is a promising candidate for an energy storage material used for low-temperature solar and waste-heat management. The mechanism of reversible water adsorption, which is the basis for potential industrial applications, is still not clear. In this paper, we provide mechanistic insight into various aspects of the hydration process using molecular modeling methods. Building on accurate DFT calculations and available experimental data, we first refine the existing empirical force-field used in subsequent classical molecular dynamics simulations that captures the relevant physics of the water binding process. We succeed in fully reproducing the experimentally determined X-ray structure factors and use them to estimate the number of water molecules present in the fully hydrated state of the material. Furthermore, we show that the translational and orientational mobility of the confined water is significantly reduced and resembles the dynamics of glassy systems. |
| first_indexed | 2024-03-10T23:16:31Z |
| format | Article |
| id | doaj.art-8c44f15902894009ad3ee4ab233263e0 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T23:16:31Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-8c44f15902894009ad3ee4ab233263e02023-11-19T08:35:58ZengMDPI AGNanomaterials2079-49912023-08-011317238710.3390/nano13172387Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate HydrationAnže Hubman0Janez Volavšek1Tomaž Urbič2Nataša Zabukovec Logar3Franci Merzel4Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna Pot 113, 1000 Ljubljana, SloveniaDepartment of Inorganic Chemistry and Technology, National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, SloveniaFaculty of Chemistry and Chemical Technology, University of Ljubljana, Večna Pot 113, 1000 Ljubljana, SloveniaDepartment of Inorganic Chemistry and Technology, National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, SloveniaTheory Department, National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, SloveniaLinde type A (LTA) aluminophosphate is a promising candidate for an energy storage material used for low-temperature solar and waste-heat management. The mechanism of reversible water adsorption, which is the basis for potential industrial applications, is still not clear. In this paper, we provide mechanistic insight into various aspects of the hydration process using molecular modeling methods. Building on accurate DFT calculations and available experimental data, we first refine the existing empirical force-field used in subsequent classical molecular dynamics simulations that captures the relevant physics of the water binding process. We succeed in fully reproducing the experimentally determined X-ray structure factors and use them to estimate the number of water molecules present in the fully hydrated state of the material. Furthermore, we show that the translational and orientational mobility of the confined water is significantly reduced and resembles the dynamics of glassy systems.https://www.mdpi.com/2079-4991/13/17/2387energy storagealuminophosphateshydrationadsorptiondensity functional theorymolecular dynamics |
| spellingShingle | Anže Hubman Janez Volavšek Tomaž Urbič Nataša Zabukovec Logar Franci Merzel Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration Nanomaterials energy storage aluminophosphates hydration adsorption density functional theory molecular dynamics |
| title | Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration |
| title_full | Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration |
| title_fullStr | Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration |
| title_full_unstemmed | Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration |
| title_short | Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration |
| title_sort | water aluminum interaction as driving force of linde type a aluminophosphate hydration |
| topic | energy storage aluminophosphates hydration adsorption density functional theory molecular dynamics |
| url | https://www.mdpi.com/2079-4991/13/17/2387 |
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