Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle X-ray scattering experiment and molecular dynamics simulations

Kanzaki, Ryo; Mitsugi, Takushi; Fukuda, Sho; Fujii, Kenta; Takeuchi, Munetaka; Soejima, Yasufumi; Takamuku, Toshiyuki; Yamaguchi, Toshio; Umebayashi, Yasuhiro; Ishiguro, Shin‐ichi

doi:10.1016/j.molliq.2008.10.003

Cited by 54 publications

(55 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…[26][27][28][29][30][31][32][33][34][35][36][37][38][39] In common with the high-temperature molten salts, 16 the RTILs show a strong signature of charge-ordering. 22,40 In addition to the charge-ordering that is found to be in common between molten salts and RTILs, both types of liquids can display a first sharp diffraction peak (FSDP) in the structure function for low values of the scattering vector q.…”

Section: Introductionmentioning

confidence: 99%

Temperature-dependent structure of ionic liquids: X-ray scattering and simulations

et al. 2012

View full text Add to dashboard Cite

In this article we determine the temperature-dependent structure of the tetradecyltrihexylphosphonium bis(trifluoromethylsulfonyl)amide ionic liquid using a combination of X-ray scattering and molecular dynamics simulations. As in many other room-temperature ionic liquids three characteristic intermolecular peaks can be detected in the structure function S(q). A prepeak or first sharp diffraction peak is observed at about q = 0.42 A(-1). Long range anion-anion correlations are the most important contributors to this peak. In all systems we have studied to date, this prepeak is a signature of solvation asymmetry. The peak in S(q) near q = 0.75 A(-1) is the signature of ionic alternation and arises from the charge ordered separation of ions of the same charge. The most intense diffraction peak near q = 1.37 A(-1) arises from short-range separation between ions of opposite charge combined with a significant contribution from cationic carbon-carbon interactions, indicating that cationic hydrophobic tails have significant contacts.

show abstract

Section: Introductionmentioning

confidence: 99%

Temperature-dependent structure of ionic liquids: X-ray scattering and simulations

et al. 2012

View full text Add to dashboard Cite

show abstract

“…Moreover, such ordering is determined by the parts of the ions where most of the charge (either positive or negative) is concentrated. [29][30][31] In the ionic liquid under discussion, the negative charge of the anions is mainly distributed among the oxygen atoms of the sulfate -OSO 3 group, 28 whereas the positive charge of the cation is located in the imidazolium ring. 27 Figure 2 depicts the RDF for the distances between the The Journal of Physical Chemistry B ARTICLE centers of mass of those two groups and shows that the corresponding first coordination shell ends at approximately 7 Å (dashed line).…”

Section: ' Introductionmentioning

confidence: 99%

The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water

2011

View full text Add to dashboard Cite

Several structural features of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate were analyzed in the entire concentration range using molecular dynamics simulation results. Different analysis tools developed in-house were applied to describe the size and connectivity of different water and ion aggregates as a function of the solution concentration. Four concentration ranges-x(H(2)O)<0.5, 0.50.95-with four distinct structural regimes--isolated water molecules, chain-like water aggregates, bicontinuous system, and isolated ions or small ion clusters--were identified and discussed, including two different percolation limits: that of water in the ionic liquid network (around x(H(2)O)=0.8) and that of the ionic liquid in water (around x(H(2)O)=0.95).

show abstract

“…This concept is supported by the results of IR (Dieter et al, 1988;Ozawa et al, 2003;Talaty et al, 2004), Raman (Katayanagi et al, 2004;Talaty et al, 2004), neutron diffraction analysis (Deetlefs et al, 2006;Hardacre et al, 2003), X-ray reflectivity experiment (Carmichael et al, 2001), small-angle X-ray diffraction analysis (Bradley et al, 2002) and large-angle X-ray scattering experiment (Kanzaki et al, 2009), indicating that 1,3-dialkylimidazolium ILs have analogous structural patterns in the solid and liquid phases. It is the long-range Coulomb interactions in ILs that can lead to longer spatial correlations than those in comparable classic van der Waals organic liquids (Cang et al, 2003).…”

Section: Supramolecular Structures In Liquid Phasementioning

confidence: 71%

Supramolecular Structures in the Presence of Ionic Liquids

Shen¹,

Chen²,

Zhang³

et al. 2011

Ionic Liquids: Theory, Properties, New Approaches

View full text Add to dashboard Cite

Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle X-ray scattering experiment and molecular dynamics simulations

Cited by 54 publications

References 44 publications

Temperature-dependent structure of ionic liquids: X-ray scattering and simulations

Temperature-dependent structure of ionic liquids: X-ray scattering and simulations

The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water

Supramolecular Structures in the Presence of Ionic Liquids

Contact Info

Product

Resources

About