A classical force field for selenium oxyanions in aqueous solutions and minerals

28 August 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Selenium species are highly soluble in water and also occur in cement structures. In this study, we develop a classical force field for selenate (SeO42−) and selenite (SeO32−) oxyanions. The force field is fitted to the ab initio calculations, including the hydrated properties and equilibrium geometries. It allows to study mobility of selenium ions in aqueous solutions and mineral nanopores using classical molecular dynamics.

Keywords

molecular dynamics
selenate
selenite
interatomic potential
hydration energy

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