Journal
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
Volume 96, Issue 4, Pages 748-750Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036024422040094
Keywords
hydrocalumite; aqueous solutions of CsCl and CsI; molecular dynamics; adsorption
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In this study, atomistic computer modeling was used to investigate hydrocalumite with Cl- and I- anions. It was found that the adsorption of Cl- on hydrocalumite surfaces is stronger than that of I-, which can be attributed to the difference in ionic radii of hydrated anions.
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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