Cation Mobility and the Sorption of Chloroform in Zeolite NaY: A Molecular Dynamics Study

摘要

Molecular dynamics simulations at temperatures of 270K, 330K and 390K have beencarried out in order to address the question of cation migration upon chloroform sorption insodium zeolite-Y. The results show that the cations located in different sites exhibitdifferent types of mobility. These may be summarised as follows: 1. SII cations migratetowards the centre of the supercage upon sorption, due to interactions with the polarsorbate molecules. 2. SI’ cations migrate from the sodalite cage into the supercage to fillvacant SII sites. 3. Concerted motion of the SI and SI’ cations. SI’ cations are able todiffuse across a sodalite cage and fill a vacant SI’ site. The SI cations are also able tomigrate across double six rings and sodalite cages in order to fill vacant SI’ sites. Thesecations may then further migrate into the supercage to a SII site.