In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

[Image: see text] A computational screening of 2930 experimentally synthesized metal–organic frameworks (MOFs) is carried out to find the best-performing structures for adsorption-driven cooling (AC) applications with methanol and ethanol as working fluids. The screening methodology consists of four subsequent screening steps for each adsorbate. At the end of each step, the most promising MOFs for AC application are selected for further investigation. In the first step, the structures are selected on the basis of physical properties (pore limiting diameter). In each following step, points of the adsorption isotherms of the selected structures are calculated from Monte Carlo simulations in the grand-canonical ensemble. The most promising MOFs are selected on the basis of the working capacity of the structures and the location of the adsorption step (if present), which can be related to the applicable operational conditions in AC. Because of the possibility of reversible pore condensation (first-order phase transition), the mid-density scheme is used to efficiently and accurately determine the location of the adsorption step. At the end of the screening procedure, six MOFs with high deliverable working capacities (∼0.6 mL working fluid in 1 mL structure) and diverse adsorption step locations are selected for both adsorbates from the original 2930 structures. Because the highest experimentally measured deliverable working capacity to date for MOFs with methanol is ca. 0.45 mL mL(–1), the selected six structures show the potential to improve the efficiency of ACs.