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题名: Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide
作者: Aoun, Bachir1, 2;  Goldbach, Andreas3;  Kohara, Shinji4;  Wax, Jean-Francois5;  Gonzalez, Miguel A.2;  Saboungi, Marie-Louise1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2010-10-07
DOI: 10.1021/jp1070715
卷: 114, 期:39, 页:12623-12628
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: High-energy X-ray diffraction measurements have been carried out on 1-ethyl-3-methylimidazolium bromide and complemented with molecular-dynamics simulations. Because the structure of the corresponding crystal is known, both the liquid and the crystal phases are simulated numerically. The liquid structure factor is dominated by an intense peak at 1.7 angstrom(-1), associated mainly with the packing of the anions around the large cations, Analysis of the real-space correlations of the liquid shows that the Br(-) ions are distributed more symmetrically around the cation ring and move closer to the ring atoms compared with the crystal. Although the distribution of the anions around the cation in the first coordination shell of the liquid exhibits clear analogies with the crystal, the cation cation partial distribution function of the liquid shows a significant component with lower distances between ring centers, with some pairs coming as close as 3.5 angstrom in either parallel or antiparallel configurations. Finally, the presence of topological short-range order and charge ordering in the liquid is clearly demonstrated.
关键词[WOS]: X-RAY-SCATTERING ;  NEUTRON-DIFFRACTION ;  MOLECULAR-DYNAMICS ;  SALTS ;  SIMULATION
语种: 英语
WOS记录号: WOS:000282209900024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141913
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.Univ Orleans, CNRS, Ctr Rech Matiere Divisee, F-45071 Orleans, France
2.Inst Max Von Laue Paul Langevin, F-38042 Grenoble 9, France
3.Dalian Inst Chem Phys, Dalian 116023, Peoples R China
4.Japan Synchrotron Radiat Res Inst, Sayo, Hyogo 6795198, Japan
5.Univ Paul Verlaine Metz, Lab Phys Milieux Denses, F-57078 Metz 3, France

Recommended Citation:
Aoun, Bachir,Goldbach, Andreas,Kohara, Shinji,et al. Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(39):12623-12628.
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