布洛芬-乙醇-水混合物相分离机制的分子模拟研究  

Phase separation mechanism of ibuprofen-ethanol-water mixtures explored by molecular dynamics simulation

作　　者：吉远辉 黄谊平 张茂 程龙 Yuanhui Ji;Yiping Huang;Mao Zhang;Long Cheng(Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research,School of Chemistry and Chemical Engineering,Southeast University,Nanjing 211100,China)

机构地区：[1]东南大学化学化工学院,江苏省生物药物高技术研究重点实验室,南京211100

出　　处：《中国科学：化学》2021年第12期1671-1679,共9页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金面上项目(编号:21776046,21978047);中央高校基本科研专项资金(编号:2242019K40145)资助项目。

摘　　要：本文通过分子模拟研究了水含量的变化对布洛芬-乙醇-水混合物相分离机制的影响,系统分析了溶剂化结构性质、相互作用能以及分子间作用.模拟发现,当水的摩尔分数大于70%时,布洛芬-乙醇-水混合物形成了两个互不相溶的相:一相为富含布洛芬的相,另一相则为富含乙醇和水的溶剂相.当水的摩尔分数极低时,布洛芬通过氢键作用优先被乙醇溶剂化,并逐渐在其周围形成富含乙醇聚集体的溶剂化层结构.随着水的含量升高,布洛芬与溶剂之间的相互作用被削弱,溶剂的极性增加,乙醇分子与水分子之间形成强的氢键作用,而布洛芬之间通过范德华作用形成聚集体.本工作研究的相分离机制将有助于药物提取分离过程中溶剂的设计和选择.Molecular dynamics simulations were conducted in this work to explore the effect of water content on the phase separation of ibuprofen-ethanol-water mixtures based on the analysis of solvation structure, interaction energies and molecular-level interactions. Our simulation results showed that when the mole fraction of water was more than70%, two immiscible phases were formed in ibuprofen-ethanol-water mixtures, consisting of one phase rich in ibuprofen and the other rich in ethanol and water. This phenomenon is mainly caused by the fact that when the mole fraction of water was extremely low, ibuprofen was preferentially solvated by ethanol with the ethanol clusters formed around ibuprofen due to their strong hydrogen bonds. As the water content increased, the interactions between ibuprofen and solvents were weakened and the polarity of solvent increased. This leads to ethanol molecules around ibuprofen turned to interact with water molecules through strong hydrogen bonds until water molecules gradually replaced ibuprofen molecules. More and more ibuprofen molecules formed aggregates through strong van der Waals interactions between themselves. The phase separation mechanism studied in this work will contribute to the design of new separation materials.

关 键 词：布洛芬-乙醇-水混合物 相分离 分子模拟 氢键作用 范德华作用 

分 类 号：TQ460.1[化学工程—制药化工]