Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies.

• Tác giả: Tian Jianping, Yu Jinlong, Chen Manjiao, Jiang Qianxi, Hu Xinjun, Lin Zhoujun
• Ngôn ngữ: eng
• Ký hiệu phân loại: 003.209 Historical, geographic, persons treatment of forecasting as a discipline
• Thông tin xuất bản: United States : Journal of molecular graphics & modelling , 2025
• Bộ sưu tập: NCBI
• ID: 726620
• Chủ đề: 1. Effect; 2. Of; 3. Metal

Tóm tắt

Metal ions in Baijiu play an important role in the formation of liquor flavor, but their molecular mechanism has not been studied yet. In this study, molecular dynamics was used to calculate the radial distribution function (RDF), coordination number, and mean square displacement (MSD) of K