Molecular simulation of energy storage properties of R32, R134A and R1234YF in MOF-5 AND MOF-177

The addition of porous nanomaterials is promising to enhance the thermal energy property of the organic working fluid. In this paper, molecular dynamics (MD) and grand canonical Monte Carlo simulations are employed to investigate the adsorption and energy storage properties of R32, R134a and R1234yf in MOF-5 and MOF-177. The results showed that the working fluid with small molecular size is easier to absorb and desorb in MOF structure. Besides, the MOF with larger specific surface area and pore size can absorb more organic working fluids, which can result in the larger enhancement of energy storage.