Wieme, JelleVandenbrande, StevenLamaire, AranKapil, VenkatVanduyfhuys, LouisVan Speybroeck, Veronique2019-11-102019-11-102019-11-102019-10-2310.1021/acsami.9b12533https://infoscience.epfl.ch/handle/20.500.14299/162806WOS:000492802100035Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundamental understanding of the structural and chemical features underpinning their intrinsic thermal properties is highly sought-after. Herein, we investigate the nanoscale behavior of a diverse set of frameworks using molecular simulation techniques and critically compare properties such as thermal conductivity, heat capacity, and thermal expansion with other classes of materials. Furthermore, we propose a hypothetical thermodynamic cycle to estimate the temperature rise associated with adsorption for the most important greenhouse and energy-related gases (CO2 and CH4). This macroscopic response on the heat of adsorption connects the intrinsic thermal properties with the adsorption properties and allows us to evaluate their importance.Nanoscience & NanotechnologyMaterials Science, MultidisciplinaryScience & Technology - Other TopicsMaterials Sciencemetal-organic frameworksheat capacitythermal conductivitythermal expansiongas adsorptionmolecular simulationsthermal engineeringhigh h-2 adsorptionmethane storagegas-storageforce-fieldirreversible-processeshydrogen storagethin-filmpore-sizepart iiconductivitytext::journal::journal article::research article