(62d) Freezing the Carbon Footprint: Exploring Metal-Organic Frameworks for Sustainable Adsorption Cooling through Molecular Simulations

Adsorption cooling technology has become increasingly popular due to its potential as an energy-efficient and sustainable cooling solution. In recent years, metal-organic frameworks (MOFs) have attracted attention as a versatile class of porous materials with potential applications in adsorption cooling systems. By modifying the metal ions and organic linkers in their structure, MOFs can be tailored for specific applications. This 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. Experimental validation identified stability challenges in frameworks with large pores, which can be addressed by synthesis optimization. This study serves as an important step in determining suitable MOF-fluid combinations for sustainable adsorption cooling application and identifies the structural and chemical properties of MOFs for performance optimization.