Abstract
This chapter presents the study of the cation mobility and the sorption of chloroform in zeolite NaY. Molecular dynamics simulations at temperatures of 270 K, 330 K, and 390 K have been carried out to address the question of cation migration upon chloroform sorption in zeolite NaY. The results show that the cations located in different sites exhibit different types of mobility. These include SII cations migrate toward the centre of the supercage upon sorption because of interactions with the polar sorbate molecules, SI’ cations migrate from the sodalite cage into the supercage to fill vacant SII sites, and SI cations are able to migrate across double six rings and sodalite cages to fill another vacant SI’ site. SI’ cations can also migrate to fill another vacant SI’ site.
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