Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experiments

Classical molecular dynamics simulations have been employed to study the exchange of Na+ for Hg2+ in zeolite Na-A, with a Si/Al ratio 1, and Na-Y, ratios 2 5, dry hydrated conditions within temperature range 330 – 360 K, understand factors underpinning performance zeolites water decontamination. A classical forcefield based on DFT energies has developed interaction between ions O atoms. In terms diffusion, Na-A shows lowest calculated diffusivity, followed by Na-Y (Si/Al=2) (Si/Al=5), as consequence differing pore dimensions extra-framework ion loadings. absence speciation anions, are consistently adsorbed at supercage windows both LTA FAU framework types. The reduced size leads an average hydration number per ¡1.0, whilst wider Y exerts less steric hindrance, thus reaches values 1.0 2.0 Y. These observations might indicate that more strongly immobilized than Preliminary measurements mercury removal using these zeolites, synthesized from bauxite kaolin, seem support findings.