Adsorption and Self-Diffusion of R32/R1234yf in MOF-200 Nanoparticles by Molecular Dynamics Simulation

Abstract

The thermophysical properties of a refrigerant can be modified via adding metal organic frameworks (MOF) to it. Understanding the adsorption–diffusion process of the mixture in MOFs at the molecular level is important to further improve the efficiency of the organic Rankine cycle. The adsorption and diffusion of R32/R1234yf in MOF-200 was investigated by molecular dynamics simulation in the present work. The results show that the number of adsorbed molecules of R32 in MOF-200 per unit mass is higher than that of R1234yf in the pure fluid adsorption system. The adsorption capacity of the mixture is lower than that of a pure working medium due to competitive adsorption. For both pure and mixed refrigerants, the adsorption heat of R32 in MOF-200 is smaller than that of R1234yf. Compared with R1234yf, the self-diffusion coefficient of R32 in MOF-200 is larger because of the lower diffusion activation energy.