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

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 36 Cl, 129 I, 137 Cs. 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.