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日用化学工业:2016,Vol.>>Issue(12):671-676
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1,2-丙二醇、水及其混合溶剂体系中AEO9的氢键缔合状态研究
赵刘晨,张辉,王万绪
(中国日用化学工业研究院)
Hydrogen bond association state of AEO9 in 1,2-propylene glycol, water and their mixed solvents
ZHAO Liu-chen,ZHANG Hui,WANG Wan-xu
(China Research Institute of Daily Chemical Industry)
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投稿时间:2016-07-01    
中文摘要: 利用密度泛函理论(DFT)分析了脂肪醇聚氧乙烯醚(AEO9)分别与1,2-丙二醇和水2种溶剂分子间的氢键,探究了它们彼此的缔合状态与体系黏度之间的关系。结果表明,溶剂分子与AEO9亲水头基之间存在弱氢键(CH…O)和强氢键(OH…O) 2种氢键,并与AEO9的疏溶剂效应共同影响体系的黏度。另外,考察了AEO9在1,2-丙二醇/水混合溶剂中的表面张力随1,2-丙二醇质量分数的变化,并结合半经验算法(PM7)进一步分析发现1,2-丙二醇的引入会使得单个水分子形成的氢键数目增多,从而导致三元混合物的性质发生改变。
Abstract:Hydrogen bonding between fatty alcohol polyoxyethylene ether (AEO9) molecule and two separate solvent molecules, 1,2-propylene glycol and H2O was examined by using the Gaussian density functional theory (DFT) in order to explore the relationship between them and the viscosity of the system. Results showed that, there are two kinds of hydrogen bond, the weak bond (CH…O) and strong bond (OH…O) between solvent molecules and the hydrophilic head group of AEO9; and they jointly affect the viscosity of the system with the solvophobic effect of AEO9. In addition, the changes of surface tension of AEO9 in 1,2-propylene glycol/H2O mixed solvent with the content of 1,2-propylene glycol were investigated. And in combination with the semi empirical algorithm PM7 for further analysis, it was found that the introduction of 1,2-propylene glycol will increase the number of hydrogen bonds formed by a single water molecule, which leads to a chemical property change of the three binary mixture systems.
文章编号:     中图分类号:TQ423.2    文献标志码:
基金项目:山西省自然科学基金资助项目(2014011014-1);伽蓝研究基金资助项目(Jala 2015) 山西省自然科学基金资助项目(2014011014-1);伽蓝研究基金资助项目(Jala 2015)
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