Absorption characteristics of anions (I−, Br−, and Te2−) into zeolite in molten LiCl–KCl eutectic salt

Molecular Dynamics Study on Absorption Characteristics of Anions (Br– and I–) in Type-A Zeolite in Molten LiCl–KCl Eutectic Salt

“…In contrast, the differences in the enthalpies in the Cl–Br mixture system are almost zero considering the range of the error bars, meaning that Br – is not selectively absorbed in the type-A zeolite from the viewpoint of the change in enthalpy. Hence, these MD calculation results are consistent with the experimental results …”

“…In our previous study, the total amount of Cl and I absorbed in the zeolite ranged roughly between nine and 12 atoms per zeolite cage depending on the amount of I . Accordingly, the formation enthalpies of the type-A zeolite containing nine to 12 alkali halides per zeolite cage were calculated.…”

“…In this study, the absorption behavior of each anion was evaluated using the separation factor versus Cl – , which is defined as S F A / Cl = C false( A false) zeolite C false( A false) salt Here SF A/Cl is the separation factor of anion A versus Cl – ; C ( A ) zeolite = ( n [ A n – ])/( n [ A n – ] + [Cl – ]) is the equivalent molar ratio in zeolite phase in equilibrium state; C ( A ) salt = ( n [ A n – ])/( n [ A n – ] + [Cl – ]) is the equivalent molar ratio in salt phase in equilibrium state; n – is the valence of anion A . It was revealed that I – in molten LiCl–KCl–KI salt exhibited greater absorption in the zeolite than Cl – and that its separation factor ranged between 4.3 and 9.6 . However, Br – in molten LiCl–KCl–KBr salt did not exhibit such absorption behavior and its separation factor versus Cl – ranged between 0.6 and 2.1 …”

“…It was revealed that I – in molten LiCl–KCl–KI salt exhibited greater absorption in the zeolite than Cl – and that its separation factor ranged between 4.3 and 9.6 . However, Br – in molten LiCl–KCl–KBr salt did not exhibit such absorption behavior and its separation factor versus Cl – ranged between 0.6 and 2.1 …”

“…In the present study, a molecular dynamics (MD) calculation method was applied to understand and reproduce the experimental results, i.e., I – in LiCl–KCl molten salt exhibited greater absorption in type-A zeolite than Cl – , while Br – in LiCl–KCl molten salt did not . Since MD calculation is conducted independently from the experiments, the reproduction of the experimental results leads to understanding the anion absorption behavior in atomic scale.…”