Computer-aided molecular refrigerant design for adsorption chillers based on classical density functional theory and PC-SAFT

Adsorption chillers are a promising technology for sustainable cooling. The performance of adsorption chillers is highly influenced by the selection of the refrigerant. Still, systematic selection of refrigerants is challenging because evaluating adsorption properties requires significant experimental or simulation efforts. Thus, refrigerant design options are often limited. Here, we propose a systematic refrigerant design method for adsorption chillers assessing refrigerants based on their process performance. Our method quantifies adsorption isotherms by 1 -dimensional classical density functional theory (DFT) based on the PC-SAFT equation of state. The method is used to screen over 1800 refrigerants based on their coefficient of performance (COP). We identify refrigerants with higher COPs than commonly used refrigerants and highlight the advantage of a process-based objective function over materialbased heuristic selection criteria. Finally, we advance from screening to computer-aided molecular design of the refrigerant, leveraging the efficiency of the DFT model to explore the molecular design space systematically.