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题名: Nanoscale heterogeneity in alkyl-methylimidazolium bromide ionic liquids
作者: Aoun, Bachir1, 2;  Goldbach, Andreas3;  Gonzalez, Miguel A.2;  Kohara, Shinji4;  Price, David L.;  Saboungi, Marie-Louise1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-03-14
DOI: 10.1063/1.3563540
卷: 134, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: High-energy x-ray diffraction measurements and atomistic molecular dynamics (AMD) numerical simulations have been carried out on 1-alkyl-3-methylimidazolium bromide ionic liquids, C(n)mimBr, with n = 2, 4, and 6. Excellent agreement between experiment and simulation is obtained, including the region of the low-Q peak that has proved problematic in previous work in the literature. In the partial structure analysis of the AMD results, a distinct peak develops at the leading edge of the ring-ring pair distribution function and shifts to lower r with increasing alkyl chain length, indicating that the preferential parallel and antiparallel alignment of neighboring cation rings plays a larger role with increasing chain length. The ring-ring, anion-anion, and ring-anion partial structure factors are dominated by strong charge-ordering peaks around 1.1 angstrom(-1), corresponding to a distance between neighboring polar entities of D(2) = 5.7 angstrom. In contrast, the tail-tail S(Q) is dominated by the low-Q peak that rises and moves to lower Q with increasing chain length; the length scale of this structural heterogeneity D(1) increases from about 10 angstrom in C(2)mimBr to 14.3 angstrom in C(4)mimBr and 18.8 angstrom in C(6)mimBr. Both the length scale of the structural heterogeneity and its anomalous temperature dependence in the C(n)mimBr liquids studied here show considerable similarity to results in the literature for C(n)mimPF(6) liquids, indicating a remarkable insensitivity to the form and size of the anion. Our results are consistent with the concept of nanoscale heterogeneity with small, crystal-like moieties. (C) 2011 American Institute of Physics. [doi:10.1063/1.3563540]
关键词[WOS]: NANOSTRUCTURAL ORGANIZATION ;  CHAIN-LENGTH ;  FORCE-FIELD ;  SALTS ;  SIMULATIONS ;  DYNAMICS ;  TETRACHLOROALUMINATE ;  DENSITIES ;  CATION
语种: 英语
WOS记录号: WOS:000288395400031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142484
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, Div Mat, F-45071 Orleans 2, 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

Recommended Citation:
Aoun, Bachir,Goldbach, Andreas,Gonzalez, Miguel A.,et al. Nanoscale heterogeneity in alkyl-methylimidazolium bromide ionic liquids[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(10).
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