分子动力学
微观结构
密度泛函理论
乙醇
动力学(音乐)
化学物理
材料科学
计算化学
统计物理学
化学
物理
复合材料
有机化学
声学
作者
Xinjun Hu,Jinlong Yu,Man Jiang,Xinjun Hu,Manjiao Chen,Dan Huang
标识
DOI:10.1016/j.jmgm.2024.108864
摘要
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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