布洛芬-乙醇-水混合物相分离机制的分子模拟研究

被引：2

作者：

吉远辉

黄谊平

张茂

程龙

机构：

[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

来源：

中国科学:化学 | 2021年 / 51卷 / 12期

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;

D O I：

暂无

中图分类号：

TQ460.1 [基础理论];

学科分类号：

100705 [微生物与生化药学];

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.

引用

页码：1671 / 1679

页数：9

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