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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2010-10-07
DOI10.1021/jp1070715
Volume114Issue:39Pages:12623-12628
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordX-RAY-SCATTERING ; NEUTRON-DIFFRACTION ; MOLECULAR-DYNAMICS ; SALTS ; SIMULATION
AbstractHigh-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.
Language英语
WOS IDWOS:000282209900024
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141913
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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