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- W4317569428 abstract "Abstract Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure-property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large-scale computational screening of thermal conductivity k in MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm −3 ), small pores (< 10 Å), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m −1 K −1 ), which is primarily due to having extremely large pores (~65 Å). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (> 10 W m −1 K −1 ), the structures of which we describe in additional detail." @default.
- W4317569428 created "2023-01-21" @default.
- W4317569428 creator A5014826801 @default.
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- W4317569428 date "2023-01-20" @default.
- W4317569428 modified "2023-10-18" @default.
- W4317569428 title "High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity" @default.
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- W4317569428 doi "https://doi.org/10.1038/s41524-022-00961-x" @default.
- W4317569428 hasPublicationYear "2023" @default.
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