ArticleThe journal of physical chemistry. B2025
Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The dynamics of hydrogen fluoride in aqueous solutions at the atomic scale cannot easily be analyzed experimentally and computationally because of the high reactivity of hydrogen fluoride (HF). To elucidate the behavior and growth process of HF aqueous solutions, this study investigated geometric and energetic properties using molecular dynamics simulations with a reactive force field. First, we examined that the previously proposed reactive force field operates properly in bulk HF aqueous solution systems in terms of bond lengths, vibrational frequencies, and dissociation states. Furthermore, the dimer and trimer structures of the HF molecules corresponded to a stable structure with HF parallel shape, reported using ab initio calculations in an isolated environment. Although large clusters grew in combinations based on the parallel geometry of (HF)
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