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

28 August 2024, Version 1
Working Paper
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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Version History

Aug 28, 2024 Version 1

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The content is available under CC BY NC 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2024-dwwwj
D O I: 10.26434/chemrxiv-2024-dwwwj [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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