Molecular simulations of liquid aliphatic carboxylic acids (C1-C6) using the 3D-RISM-KH molecular solvation theory
| Autor: | Dipankar Roy, Andriy Kovalenko |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2024 |
| Předmět: |
aqueous mixture
molecular solvation theory aliphatic carboxylic acids three-dimensional reference interaction Materials Chemistry Physical and Theoretical Chemistry Condensed Matter Physics Spectroscopy Atomic and Molecular Physics and Optics site model molecular dynamics density functional theory Electronic Optical and Magnetic Materials |
| Popis: | The liquid structures of short straight chain aliphatic carboxylic acids (C1-C6) and halogenated acetic acids (trifluoro and trichloro) are analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theory calculations. The neat acids are found to exist in multimeric ordered form consisting of both open chain and cyclic oligomers. Introduction of water breaks the hydrogen bonding networks between adjacent acetic acid molecules by inserting water as a bridging molecule. The electronic structure calculations confirm the formation of chain and ring type structures in the liquid state. |
| Databáze: | OpenAIRE |
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