A computational investigation of zeolite-chlorofluorocarbon interactions

We apply a combination of Monte Carlo and molecular dynamic techniques to investigate the sorption of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) into zeolitic structures, We report binding energies and also investigate The differences in conformation between these sorbed species and the isolated molecule, Our calculations indicate that a unidimensional channel zeolite topology (such as that of mordenite) may be favored over a large cavity type structure (for example zeolite Y) for efficient sorption of CFCs and HCFCs. We propose, on the basis of this investigation, that mordenite represents a suitable zeolite host structure for the sorption of these heavily halogenated molecules. We predict significant changes in the substrate conformation upon inclusion into the zeolite substructure. (C) Elsevier Science Inc. 1996