苦参碱-脂肪酸型低共熔溶剂的微观形成机制研究OA

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.