Theoretical study on the structures and properties of mixtures of urea and choline chloride

	Theoretical study on the structures and properties of mixtures of urea and choline chloride
	Sun, Hui; Li, Yan; Wu, Xue; Li, Guohui
刊名	journal of molecular modeling
	2013-06-01
卷号	19 期号:6 页码:2433-2441
关键词	Deep eutectic solvent Dynamic structure Property Molecular dynamic simulation
通讯作者	李国辉
产权排序	待补充
合作状况	英
英文摘要	in this work, we investigated in detail the structural characteristics of mixtures of choline chloride and urea with different urea contents by performing molecular dynamic (md) simulations, and offer possible explanations for the low melting point of the eutectic mixture of choline chloride and urea with a ratio of 1:2. the insertion of urea molecules was found to change the density distribution of cations and anions around the given cations significantly, disrupting the long-range ordered structure of choline chloride. moreover, with increasing urea concentration, the hydrogen bond interactions between choline cations and cl- anions decreased, while those among urea molecules obviously increased. from the hydrogen bond lifetimes, it was found that a ratio of 1:2 between choline chloride and urea is necessary for a reasonable strength of hydrogen bond interaction to maintain the low melting point of the mixture of choline chloride with urea. in addition, it was also deduced from the interaction energies that a urea content of 67.7 % may make the interactions of cation-anion, cation-urea and anion-urea modest, and thus results in the lower melting point of the eutectic mixture of choline chloride and urea. the present results may offer assistance to some extent for understanding the physicochemical properties of the eutectic mixture of choline chloride and urea, and give valuable information for the further development and application of deep eutectic solvents.
学科主题	物理化学
WOS标题词	science & technology ; life sciences & biomedicine ; physical sciences ; technology
类目[WOS]	biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications
研究领域[WOS]	biochemistry & molecular biology ; biophysics ; chemistry ; computer science
关键词[WOS]	deep-eutectic solvents ; molecular-force field ; particle mesh ewald ; ionic liquids ; dynamics simulation ; physical-chemistry ; imidazolium ; electrochemistry ; gromacs ; design
收录类别	SCI
资助信息	1，1
原文出处	2441
语种	英语
WOS记录号	WOS:000319362500028
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119247]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Sun, Hui,Li, Yan,Wu, Xue,et al. Theoretical study on the structures and properties of mixtures of urea and choline chloride[J]. journal of molecular modeling,2013,19(6):2433-2441.
APA	Sun, Hui,Li, Yan,Wu, Xue,&Li, Guohui.(2013).Theoretical study on the structures and properties of mixtures of urea and choline chloride.journal of molecular modeling,19(6),2433-2441.
MLA	Sun, Hui,et al."Theoretical study on the structures and properties of mixtures of urea and choline chloride".journal of molecular modeling 19.6(2013):2433-2441.