The exchange mechanism of alkaline and alkaline-earth ions in zeolite N

Monireh Khosravi, Vinuthaa Murthy, Ian D.R. Mackinnon

    Research output: Contribution to journalArticlepeer-review

    20 Downloads (Pure)

    Abstract

    Zeolite N is a synthetic zeolite of the EDI framework family from the more than 200 known zeolite types. Previous experimental laboratory and field data show that zeolite N has a high capacity for exchange of ions. Computational modelling and simulation techniques are effective tools that help explain the atomic-scale behaviour of zeolites under different processing conditions and allow comparison with experiment. In this study, the ion exchange behaviour of synthetic zeolite N in an aqueous environment is investigated by molecular dynamics simulations. The exchange mechanism of K+ extra-framework cations with alkaline and alkaline-earth cations NH4 +, Li+, Na+, Rb+, Cs+, Mg2+ and Ca2+ is explored in different crystallographic directions inside the zeolite N structure. Moreover, the effect of different framework partial charges on MD simulation results obtained from different DFT calculations are examined. The results show that the diffusion and exchange of cations in zeolite N are affected by shape and size of channels controlling the ion exchange flow as well as the nature of cation, ionic size and charge density.

    Original languageEnglish
    Article number3652
    Pages (from-to)1-17
    Number of pages17
    JournalMolecules
    Volume24
    Issue number20
    DOIs
    Publication statusPublished - 10 Oct 2019

    Cite this