We apply a combination of Monte Carlo and molecular dynamic techniques
to investigate the sorption of chlorofluorocarbons (CFCs) and hydroch
lorofluorocarbons (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 indic
ate that a unidimensional channel zeolite topology (such as that of mo
rdenite) may be favored over a large cavity type structure (for exampl
e 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 m
olecules. We predict significant changes in the substrate conformation
upon inclusion into the zeolite substructure. (C) Elsevier Science In
c. 1996