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DOI | Resolve DOI: https://doi.org/10.1016/j.molliq.2022.120825 |
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Author | Search for: Roy, Dipankar; Search for: Kovalenko, Andriy1 |
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Affiliation | - National Research Council of Canada. Nanotechnology
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Funder | Search for: Consortium canadien en neurodégénérescence associée au vieillissement; Search for: Natural Sciences and Engineering Research Council of Canada |
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Format | Text, Article |
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Subject | aliphatic carboxylic acids; aqueous mixture; molecular solvation theory; three-dimensional reference interaction; site model; molecular dynamics; density functional theory |
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Abstract | 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. |
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Publication date | 2022-11-19 |
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Publisher | Elsevier |
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In | |
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Language | English |
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Peer reviewed | Yes |
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Identifier | S0167732222023649 |
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NRC number | NRC-NANO-216 |
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Export citation | Export as RIS |
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Report a correction | Report a correction (opens in a new tab) |
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Record identifier | acf38e77-2017-4961-b75e-9fdd2440d295 |
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Record created | 2023-02-07 |
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Record modified | 2023-02-10 |
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