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Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide
Aoun, Bachir1,2; Goldbach, Andreas3; Kohara, Shinji4; Wax, Jean-Francois5; Gonzalez, Miguel A.2; Saboungi, Marie-Louise1
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2010-10-07
DOI10.1021/jp1070715
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
关键词[WOS]X-RAY-SCATTERING ; NEUTRON-DIFFRACTION ; MOLECULAR-DYNAMICS ; SALTS ; SIMULATION
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.
语种英语
WOS记录号WOS:000282209900024
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被引频次:23[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/321008/141913
专题中国科学院大连化学物理研究所
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
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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.
APA Aoun, Bachir,Goldbach, Andreas,Kohara, Shinji,Wax, Jean-Francois,Gonzalez, Miguel A.,&Saboungi, Marie-Louise.(2010).Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide.JOURNAL OF PHYSICAL CHEMISTRY B,114(39),12623-12628.
MLA Aoun, Bachir,et al."Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide".JOURNAL OF PHYSICAL CHEMISTRY B 114.39(2010):12623-12628.
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