摘要: Classical energy minimisation techniques have been employed to model the effect of hydration on adsorption behaviour extra-framework cations Na+, Cs+, Ca2+, Ba2+, Cd2+ and Sr2+ in zeolite A. The experimental structure CaNa-A (Si/Al = 1) is reproduced accurately, while energetically preferred position for water molecules calculated be inside α-cage, agreement with experiment. preferential locations sodium calcium ions hydrated A are governed by siliceous β-cages (S6R position) Na+ (S6R′ positions) Ca2+. These findings structures, but not previously calculated for position.
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