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

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.