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学科主题物理化学
Theoretical study on the structures and properties of mixtures of urea and choline chloride
Sun, Hui; Li, Yan; Wu, Xue; Li, Guohui; Li GH(李国辉)
关键词Deep Eutectic Solvent Dynamic Structure Property Molecular Dynamic Simulation
刊名JOURNAL OF MOLECULAR MODELING
2013-06-01
DOI10.1007/s00894-013-1791-2
19期:6页:2433-2441
收录类别SCI
合作性质
文章类型Article
部门归属11
项目归属1106
产权排名待补充
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000319362500028
引用统计
被引频次:55[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119247
专题中国科学院大连化学物理研究所
通讯作者Li GH(李国辉)
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,&李国辉.(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.
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