Adsorption of difluoromethane (HFC-32) and pentafluoroethane (HFC-125) and their mixtures in silicalite-1: An experimental and Monte Carlo simulation study

Hydrofluorocarbons are a class of fluorinated molecules used extensively in residential and industrial refrigeration systems. This study examines the potential of using adsorption processes with the silicalite-1 zeolite to separate a mixture of difluoromethane (CH2F2, HFC-32) and pentafluoroethane (CF3CF2H, HFC-125) at various concentrations. Pure adsorption data were measured using a XEMIS gravimetric microbalance, whereas binary data were determined using the Integral Mass Balance method. Grand canonical Monte Carlo molecular simulations were performed with the Cassandra package. We found that the results from molecular simulations are in satisfactory agreement with experimental loading measurements. Moreover, we show that ideal adsorbed solution theory could not quantitatively match the experimental or computational measurements of binary adsorption or selectivity. Molecular simulations show that refrigerant molecules do not have a uniform distribution in the zeolite framework.