Potential Parameterization for Calculation of Interatomic Forces in Selenium Oxyanions

Student: Artem Glushak

Faculty: HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE)

Educational Programme: Systems Analysis and Mathematical Technologies (Master)

Final Grade: 9

Year of Graduation: 2024

Selenium is one of the health-important natural occurring elements. 79Se radioac- tive isotopes are considered as a major dose-determining radionuclide which can af- fect the biosphere over geological timescale. They are highly solvable in water and, therefore, highly mobile. There are many experimental studies on selenium oxyanions adsorption and solubility. At same time, computational atomistic studies are limited, as there are no well-known classical forcefields developed for these molecules and mostly ab initio methods were previously applied to these molecules. In this study a classical forcefield for SeO4, SeO3 oxyanions was developed. This potential will allow to better study selenium mobility in aqueous solutions, as well as better understand selenium oxides interaction with sorbents at the nano-scale.

Full text (added May 16, 2024)

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