Effect of layer charge on the structural and dynamic properties of Cs plus in montmorillonite: A molecular dynamics study

ZC Chen and JQ Liang and LF Gao and J Zhang and YL Zhao and YQ Wang and CX Yu and YF Wu and T Wu, COMPUTATIONAL MATERIALS SCIENCE, 258, 114112 (2025).

DOI: 10.1016/j.commatsci.2025.114112

Bentonite plays an important role in retarding the migration of radionuclides for deep geological repository. In present work, the molecular dynamics simulations are performed to investigate the effect of layer charge density and charge location on the adsorption and diffusion behavior of Cs+ in montmorillonite (the main component of bentonite). The obtained results demonstrate that increasing charge density is more conducive to the immobilization of Cs+ compared with charge position. With increasing charge density, Cs+ tends to locate in the ditrigonal cavity as inner-sphere surface complex, and the adsorption percentage rises obviously. The diffusion coefficient of Cs+ varies inversely with charge density, while is less affected by charge position. The research might bring new insight into the retardation mechanism of cesium in bentonite.

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