Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

J Wieme and S Vandenbrande and A Lamaire and V Kapil and L Vanduyfhuys and V Van Speybroeck, ACS APPLIED MATERIALS & INTERFACES, 11, 38697-38707 (2019).

DOI: 10.1021/acsami.9b12533

Thermal 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.

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