Molecular dynamic and structural studies of the interactions of HFC-134 and CFC-13 with the faujasite framework

Molecular simulation and structural studies based upon single crystal and powder x-ray diffraction data have been used to explore the interactions of CFC-13 (CF₃Cl) and HFC-134 (CF₂HCF₂H) with the Na-exchanged faujasite framework. Calculations of the isotherm for the adsorption of CFC-13 on zeolite Y match the observed isotherm closely, especially at low pressures. This result suggests simulation will be an efficient and cost effective aid in screening potentially useful molecular sieves for separations applications. The on-going structural investigations suggest that although the sorbed molecules are partially disordered within the pore space, there is evidence for preferred sorption to the Na-sites.