(2) the potential parameters proposed by Emami et al. for use with PCFF (labelled PCFF/Emami throughout this work). As is standard for PCFF and COMPASS, a 9-6 form of the Lennard-Jones potential was used, and 6 th -power combination rules were employed to compute parameters representing interactions between non-identical atom types. PCFF parameters have been used in previous studies addressing the adsorption and diffusion of CEs in zeolites. Charges and LJ parameters are compiled in Table .