摘要
采用分子动力学方法,基于径向分布函数对杨梅素在14种常见溶剂中的溶解性质进行了模拟。对溶质-溶剂间相互作用力进行了分析,将模拟结果与杨梅素溶解度实验数据进行了对比。结果发现,采用溶质溶剂OMY-OSolvent的径向分布函数来预测溶质在不同溶剂中的溶解性具有指导意义。
The solubility of myricetin in 14 kinds of conventional solvents was simulated based on radial distribution function with the method of molecular dynamics.The interaction force between solute and solvent was calculated and compared with the experimental data.The results show that,the radial distribution function of O MY -O Solvent between the solute and solvent is of guiding significance to the solubility prediction of myricetin.
作者
孙芸芸
刘玉智
李剑
陈立宗
陈辉
郝翠
程燕
李赛钰
Sun Yunyun;Liu Yuzhi;Li Jian;Chen Lizong;Chen Hui;Hao Cui;Cheng Yan;Li Saiyu(Shandong Bluetown Analysis and Test Co.,Ltd.,Jinan 250102,China;Shandong Analysis and Test Center,Qilu University of Technology (Shandong Academy of Science),Jinan 250014, China)
出处
《山东化工》
CAS
2019年第16期25-26,28,共3页
Shandong Chemical Industry
基金
国家自然科学基金(21703126)
山东省重点研发计划(2018GSF117006,2019GSF109063)
关键词
分子动力学模拟
径向分布函数
溶解性
杨梅素
molecular dynamics simulation
radial distributionfunction
solubility
myricetin
