Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks
Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the chemical structure of MOFs and their thermal conductiviti...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/13/2142 |
| _version_ | 1797442483992395776 |
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| author | Sandro Wieser Tomas Kamencek Rochus Schmid Natalia Bedoya-Martínez Egbert Zojer |
| author_facet | Sandro Wieser Tomas Kamencek Rochus Schmid Natalia Bedoya-Martínez Egbert Zojer |
| author_sort | Sandro Wieser |
| collection | DOAJ |
| description | Metal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the chemical structure of MOFs and their thermal conductivities are still largely missing. To lay the foundations for developing such relationships, we performed non-equilibrium molecular dynamics simulations to analyze heat transport in a selected set of materials. In particular, we focus on the impact of organic linkers, the inorganic nodes and the interfaces between them. To obtain reliable data, great care was taken to generate and thoroughly benchmark system-specific force fields building on ab-initio-based reference data. To systematically separate the different factors arising from the complex structures of MOF, we also studied a series of suitably designed model systems. Notably, besides the expected trend that longer linkers lead to a reduction in thermal conductivity due to an increase in porosity, they also cause an increase in the interface resistance between the different building blocks of the MOFs. This is relevant insofar as the interface resistance dominates the total thermal resistance of the MOF. Employing suitably designed model systems, it can be shown that this dominance of the interface resistance is not the consequence of the specific, potentially weak, chemical interactions between nodes and linkers. Rather, it is inherent to the framework structures of the MOFs. These findings improve our understanding of heat transport in MOFs and will help in tailoring the thermal conductivities of MOFs for specific applications. |
| first_indexed | 2024-03-09T12:42:31Z |
| format | Article |
| id | doaj.art-180abce8710846bdac09a165e0da66e8 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T12:42:31Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-180abce8710846bdac09a165e0da66e82023-11-30T22:15:54ZengMDPI AGNanomaterials2079-49912022-06-011213214210.3390/nano12132142Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic FrameworksSandro Wieser0Tomas Kamencek1Rochus Schmid2Natalia Bedoya-Martínez3Egbert Zojer4Institute of Solid State Physics, NAWI Graz, Graz University of Technology, 8010 Graz, AustriaInstitute of Solid State Physics, NAWI Graz, Graz University of Technology, 8010 Graz, AustriaComputational Materials Chemistry Group, Faculty of Chemistry and Biochemistry, Ruhr-University Bochum, 44801 Bochum, GermanyMaterials Center Leoben, 8700 Leoben, AustriaInstitute of Solid State Physics, NAWI Graz, Graz University of Technology, 8010 Graz, AustriaMetal–organic frameworks (MOFs) are a highly versatile group of porous materials suitable for a broad range of applications, which often crucially depend on the MOFs’ heat transport properties. Nevertheless, detailed relationships between the chemical structure of MOFs and their thermal conductivities are still largely missing. To lay the foundations for developing such relationships, we performed non-equilibrium molecular dynamics simulations to analyze heat transport in a selected set of materials. In particular, we focus on the impact of organic linkers, the inorganic nodes and the interfaces between them. To obtain reliable data, great care was taken to generate and thoroughly benchmark system-specific force fields building on ab-initio-based reference data. To systematically separate the different factors arising from the complex structures of MOF, we also studied a series of suitably designed model systems. Notably, besides the expected trend that longer linkers lead to a reduction in thermal conductivity due to an increase in porosity, they also cause an increase in the interface resistance between the different building blocks of the MOFs. This is relevant insofar as the interface resistance dominates the total thermal resistance of the MOF. Employing suitably designed model systems, it can be shown that this dominance of the interface resistance is not the consequence of the specific, potentially weak, chemical interactions between nodes and linkers. Rather, it is inherent to the framework structures of the MOFs. These findings improve our understanding of heat transport in MOFs and will help in tailoring the thermal conductivities of MOFs for specific applications.https://www.mdpi.com/2079-4991/12/13/2142metal–organic frameworksheat transportthermal conductivitystructure-to-propertymolecular dynamicsforce field |
| spellingShingle | Sandro Wieser Tomas Kamencek Rochus Schmid Natalia Bedoya-Martínez Egbert Zojer Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks Nanomaterials metal–organic frameworks heat transport thermal conductivity structure-to-property molecular dynamics force field |
| title | Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks |
| title_full | Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks |
| title_fullStr | Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks |
| title_full_unstemmed | Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks |
| title_short | Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks |
| title_sort | exploring the impact of the linker length on heat transport in metal organic frameworks |
| topic | metal–organic frameworks heat transport thermal conductivity structure-to-property molecular dynamics force field |
| url | https://www.mdpi.com/2079-4991/12/13/2142 |
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