Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments

CORC > 化学研究所 > 中国科学院化学研究所 > 胶体、界面与化学热力学实验室

	Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments
	Wu, Yang 1; Wang, Xia 1; Liu, Qiaozhen 1; Ma, Xiaoxue 1,2; Fang, Dawei 1; Jiang, Xuefei 1; Guan, Wei 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017
卷号	19 期号:4 页码:3028-3038
英文摘要	The dynamic phase change between a homogeneous mixture and a liquid-liquid biphase and separation of phases are explored in three-component mixtures composed of 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]), 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]), and water through a classical simulation method and experiment. Different experimental and theoretical tools, including density measurement, dynamic light scattering study, radial distribution, mean square displacement, an interstice model, and statistical function, are used to describe the structural modifications of the ions as a function of solution concentration. An analysis of the relation between the phase and the state of the component ions indicates that the phase separation pattern is governed by the hydrophilicity/ hydrophobicity of anions. We proposed the existence of a critical point, that is, 1 : 3 : 8 for [Bmim][PF6]/[Bmim][BF4]/H2O (mole fraction). Before this critical point, obvious phase separation was seen in the mixtures. The separation phase became homogeneous with the addition of [Bmim][BF4] after this critical point. However, this homogeneous mixed solution was phase separated again upon the addition of [Bmim][PF6] or water. The existing nanostructures were present in the [Bmim][PF6]/[Bmim][BF4]/H2O mixtures, and their size abruptly decreased close to the critical point. We provided evidence of the formation of double salt ionic liquids of [Bmim][PF6](0.25)[BF4](0.75)center dot 2H(2)O and discussed the interactions involved in these systems by examining their physicochemical properties. The ionic phase response of such three-component mixtures could be useful in various applications, especially in the dynamic control of extraction/separation processing.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38167]
专题	化学研究所_胶体、界面与化学热力学实验室
作者单位	1.Liaoning Univ, Coll Chem, Shenyang 110036, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Colloid & Interface & Thermodynam, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Wu, Yang,Wang, Xia,Liu, Qiaozhen,et al. Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(4):3028-3038.
APA	Wu, Yang.,Wang, Xia.,Liu, Qiaozhen.,Ma, Xiaoxue.,Fang, Dawei.,...&Guan, Wei.(2017).Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(4),3028-3038.
MLA	Wu, Yang,et al."Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.4(2017):3028-3038.