(478f) Exploring MOF and Refrigerant Fluid Combinations for Adsorption Cooling Via Computational Screening

Adsorption cooling technology has become increasingly popular due to its potential as an energy-efficient and eco-friendly cooling solution. In recent years, metal-organic frameworks (MOFs) have gained prominence as a versatile class of porous materials with potential applications in adsorption cooling systems [1]. By altering the metal ions and organic linkers utilized in their architecture, MOFs can be customized to suit specific needs. Our research focused on identifying the optimal MOF-fluid combinations for use in these systems through molecular simulations.

We conducted grand canonical Monte Carlo (GCMC) simulations to analyze the adsorption of propane and isobutane in various MOFs. The U.S. Environmental Protection Agency recommended these alkanes as sustainable alternatives to the chlorofluorocarbon (CFC)-12 and the hydrochlorofluorocarbon (HCFC)-22 for use in household and retail food refrigeration systems to minimize ozone layer depletion. Our high-throughput GCMC simulations enabled the screening of over 400 MOFs, leading to the identification of top-performing candidates.

The simulations demonstrated that MOFs exhibit promising adsorption cooling properties with propane and isobutane. When compared to previously reported frameworks and alternative adsorbents such as activated carbon and zeolites, some MOFs displayed significantly greater cooling capacities across various applications, including ice production, refrigeration, and air conditioning. This study serves as a critical step in determining suitable MOF-fluid combinations for eco-friendly adsorption cooling applications. Further investigation is needed to validate the simulated findings experimentally and fine-tune the frameworks' structural and chemical properties to optimize performance.

1. de Lange, M. F., Verouden, K. J. F. M., Vlugt, T. J. H., Gascon, J., & Kapteijn, F. (2015). Adsorption-Driven Heat Pumps: The Potential of Metal-Organic Frameworks. Chemical Reviews, 115(22), 12205–12250.