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学科主题: 物理化学
题名: Theoretical study on the structures and properties of mixtures of urea and choline chloride
作者: Sun, Hui1;  Li, Yan1;  Wu, Xue1;  Li, Guohui1
通讯作者: 李国辉
关键词: Deep eutectic solvent ;  Dynamic structure ;  Property ;  Molecular dynamic simulation
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2013-06-01
DOI: 10.1007/s00894-013-1791-2
卷: 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
类目[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry, Multidisciplinary ;  Computer Science, Interdisciplinary Applications
资助者: 1,1
研究领域[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry ;  Computer Science
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.
关键词[WOS]: DEEP-EUTECTIC SOLVENTS ;  MOLECULAR-FORCE FIELD ;  PARTICLE MESH EWALD ;  IONIC LIQUIDS ;  DYNAMICS SIMULATION ;  PHYSICAL-CHEMISTRY ;  IMIDAZOLIUM ;  ELECTROCHEMISTRY ;  GROMACS ;  DESIGN
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000319362500028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119247
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China

Recommended Citation:
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.
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