Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions

AA Glushak and EV Tararushkin and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 748-750 (2022).

DOI: 10.1134/S0036024422040094

Results are presented from atomistic computer modeling of hydrocalumite (cement AFm-phase) with Cl- and I- anions in the interlayer space as a potential adsorbent of radionuclides Cl-36, I-129, Cs-137. Properties of the crystals themselves and the interaction between aqueous solutions of CsCl and CsI and surfaces of crystalline phases are studied. It is shown the adsorption of Cl- is stronger than that of I- on surfaces of hydrocalumite, which can be explained by the difference in ionic radii of hydrated anions.

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