Investigation of liquor microstructure (ethanol-water clusters): Molecular dynamics simulation and density functional theory.

Autor: Hu X; School of Mechanical Engineering, Sichuan University of Science and Engineering, Zigong, 643000, China; Key Laboratory of Brewing Biotechnology and Application of Sichuan Province, Yibin, 644000, China. Electronic address: xjhu@suse.edu.com., Yu J; Organic Fluorine Material Key Laboratory of Sichuan Province, Zhonghao Chengguang Chemical Industry Research Institute Co., Ltd., Zigong, 643000, China., Jiang M; School of Mechanical Engineering, Sichuan University of Science and Engineering, Zigong, 643000, China., Tian J; School of Mechanical Engineering, Sichuan University of Science and Engineering, Zigong, 643000, China., Chen M; School of Mechanical Engineering, Sichuan University of Science and Engineering, Zigong, 643000, China. Electronic address: cmj919826@163.com., Huang D; Key Laboratory of Brewing Biotechnology and Application of Sichuan Province, Yibin, 644000, China.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Dec; Vol. 133, pp. 108864. Date of Electronic Publication: 2024 Sep 12.
DOI: 10.1016/j.jmgm.2024.108864
Abstrakt: Ethanol and water are the primary components of liquor. In this study, molecular dynamics (MD) simulations and density functional theory (DFT) were used to model ethanol-water clusters and infer possible structures of ethanol-water solutions. Nuclear magnetic resonance (NMR) and density of states analysis were employed to confirm the existence of clusters and further describe their properties. By comparing binding energies and calculating coordination numbers, we found that the ethanol-water solution with a molecular ratio of 1:2 forms three stable clusters. Under ideal conditions, the cluster ratio is approximately 1:1:6. Generally, the clusters undergo continuous splitting and recombination.
Competing Interests: Declaration of competing interest The authors declare that they do not have any conflict of financial interest.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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