【摘要】 低共熔溶剂（Deep eutectic solvent,DES）具有制备简单、绿色安全、溶解性能优异等特点，在金属加工、有机反应、分离萃取等领域具有重要应用价值。苦参碱（Matrine,Mat）和脂肪酸（Fatty acid,FA）因其丰富的生物活性而被广泛用于药物和化妆品领域。该研究结合实验与分子动力学模拟，构建了苦参碱-脂肪酸型DES，并在分子水平上系统研究了DES形成的微观机制。结果表明，DES中存在多种相互作用的竞争机制，包括Mat和FA之间的相互作用（Mat-FA），以及Mat(Mat-Mat)和FA(FA-FA)自缔合的相互作用。当Mat-FA相互作用占据主导时，体系中的苦参碱和脂肪酸分子均匀分布，形成熔点低于25℃的DES。值得注意的是，脂肪酸自缔合相互作用更弱时，苦参碱可以与更高浓度的脂肪酸形成DES。该研究在分子水平分析了苦参碱-脂肪酸DES的形成机制，为新型DES体系的开发与应用提供了理论支持。更多还原

【Abstract】 Deep eutectic solvents(DESs)have great significance for application in the fields of metal processing, organic reactions, and extraction, due to their advantages in ease of preparation, eco-friendliness, safety, and excellent solubility.Matrine(Mat)and fatty acids(FAs)have been widely used in pharmaceuticals and cosmetics because of their biological activities. In this work, the DESs formed by Mat and FAs(Mat-FA DES)were obtained and the microscopic mechanism for formation of DES was systematically investigated at molecular level by experiments and molecular dynamics(MD)simulation. The results showed that there was competition between those interactions in such DESs, including the interaction between Mat and FA(Mat-FA), the self-association of Mat(Mat-Mat)and the self-association of FA(FA-FA). When the Mat-FA interaction dominated, the Mat and FA molecules would be uniformly distributed at molecular level and thus a stable DES was formed with a melting point below 25 ℃. It should be noted that, when the interaction of FA-FA was weaker in the system, the DES could be formed at higher FA concentration. The present work provided a theoretical support for understanding the formation of Mat-FA DES, which could extend the potential applications of DES systems.更多还原