沸石
碱土金属
化学
离子交换
水溶液
扩散
离子
无机化学
离子键合
分子动力学
碱金属
化学物理
物理化学
计算化学
催化作用
热力学
有机化学
物理
作者
Monireh Khosravi,Vinuthaa Murthy,Ian D.R. Mackinnon
出处
期刊:Molecules
[MDPI AG]
日期:2019-10-10
卷期号:24 (20): 3652-3652
被引量:4
标识
DOI:10.3390/molecules24203652
摘要
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.
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