文献类型：期刊文献

英文题名：Molecular Dynamics Study of Flavor Molecules Diffusion in Ethanol-Water Mixtures: A Key to Unlocking the Secrets of Whisky's Flavor

作者：Wang, Qing[1,2];Zhang, Rui[3];Zhao, Manman[4];Yang, Jida[1,2];Zhao, Tianpeng[4];Zheng, Xiaobai[4];Hu, Yingjie[3];Wu, Hao[4];Lian, Cheng[1,2,3];Liu, Honglai[1,2,3]

机构：[1]East China Univ Sci & Technol, Frontiers Sci Ctr Materiobiol & Dynam Chem, State Key Lab Chem Engn & Low Carbon Technol, Shanghai Engn Res Ctr Hierarch Nanomat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[4]Shanghai Bacchus Liquor Co Ltd, Shanghai 201314, Peoples R China

年份：2026

卷号：65

期号：25

起止页码：13100

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20262721029349);WOS:【SCI-EXPANDED(收录号:WOS:001798434000001)】；

基金：This work was sponsored by the National Key Research and Development Program of China (No. 2022YFA1503501), the National Natural Science Foundation of China (No. 22278127, 12447149, 22378112), the State Key Laboratory of Clean Energy Utilization (Open Fund Project No. ZJUCEU2021005), the Fundamental Research Funds for the Central Universities (No. 2022ZFJH004) and 21C Innovation Laboratory, Contemporary Amperex Technology Ltd by project No. 21C-368 OP-202312.

语种：英文

外文关键词：Alcoholic beverages - Density functional theory - Diffusion - Flavor compounds - Molecular dynamics - Molecular polarity - Molecular structure - Molecules

摘要：The flavor perception of whisky arises from the intricate interactions among ethanol, water, and diverse flavor molecules. However, the molecular scale mechanisms governing flavor release under different alcohol concentrations remain poorly understood. In this study, molecular dynamics (MD) simulations combined with density functional theory (DFT) calculations were employed to investigate the diffusion behaviors and interaction mechanisms of 11 representative whisky flavor compounds in ethanol-water mixtures. Furthermore, we developed a theoretical model that links microscopic molecular dynamics parameters to flavor perception, which provides a theoretical foundation for the molecular simulations. We reveal the transition from water dominated to ethanol dominated microstructures with increasing ethanol content. Diffusion coefficients of individual flavor molecules exhibited a non monotonic dependence on alcohol concentration, strongly modulated by molecular polarity, size, and functional groups. These findings provide molecular level insights into the interplay between ethanol concentration and flavor molecule properties.