Promoting research into vegetable oils by molecular simulation: recent progress and perspective

Abstract The interactions and chemical reactions among substances in oil systems are key to the quality and processing of vegetable oils. However, these are difficult to accurately elucidate by traditional methods. Molecular simulation is a powerful computational approach that provides opportunities to interpret experimental observations and reveal the molecular mechanisms underlying these phenomena. This paper provides a comprehensive summary of molecular simulation techniques applied in vegetable oil research, focusing on the mechanisms that affect quality and processing. Molecular simulation techniques can reveal the parameters that determine the quality of vegetable oils at the atomic/molecular level. The molecular interactions and changes of chemical bonds in molecular conformation can be visualized. These insights provide significant scientific support for improving the quality of vegetable oils, optimizing their processing and ensuring food safety. It is foreseeable that molecular simulation will be an increasingly useful choice for the study of vegetable oils. © 2025 Society of Chemical Industry.