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Solvation of alkali metal ions in liquid hydrogen fluoride and water: A combined ab initio and molecular dynamics study

Research Abstract

Despite its high toxicity and corrosivity, hydrogen fluoride (HF) is widely used in industrial processes such as fluorine compound synthesis, aluminum production, and gasoline refining. As the only weak hydrohalic acid, HF may exist in its molecular, undissociated form in some aqueous and biological environments. HF has similar polarity to H₂O, and both liquids exhibit hydrogen bond-driven molecular associations. However, their electrostatic potential surfaces differ: the oxygen atom in H₂O carries a more negative potential than the fluorine atom in HF, while the hydrogen atom in HF carries a more positive potential than in H₂O. 

Research Authors
AbdelRahman AbdelMonem Dahy Ahmed
Research Date
Research Department
Research Journal
Journal of Molecular Liquids
Research Pages
128637
Research Year
2025