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

J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck
ACS Applied Materials & Interfaces


Thermal engineering of metal-organic frameworks (MOFs) for adsorption-based applications is very topical in view of their industrial potential, especially 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 material classes. 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.