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Article Abstract
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.
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| http://dx.doi.org/10.1016/j.jmgm.2024.108864 | DOI Listing |
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Article Synopsis
- Ethanol and water are the main ingredients in liquor, and researchers used advanced simulations (MD and DFT) to study how they interact in solutions.
- Techniques like NMR and density of states were used to confirm the presence of ethanol-water clusters and explore their characteristics.
- The study discovered that a 1:2 ratio of ethanol to water forms three stable clusters, with an ideal ratio of 1:1:6, and these clusters continually split and recombine.
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