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Anion Enhancement at the Liquid–Vacuum Interface of an Ionic Liquid Mixture

Cite this: J. Phys. Chem. C 2018, 122, 48, 27392–27401
Publication Date (Web):November 5, 2018
Copyright © 2018 American Chemical Society

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    Abstract Image

    The liquid–vacuum interface was investigated for a ionic liquid (IL) mixture containing 1-ethyl-3-methylimidazolium acetate, [C2MIM][OAc], and 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, [C2MIM][TFSI]. Herein, we detail a quantitative connection between molecular simulations and angle-resolved X-ray photoemission spectroscopy for an IL–vacuum interface. Results show that for a mixture with a low concentration of [TFSI], the anion [OAc] is slightly depleted from the interface, whereas the [TFSI] anion is significantly enhanced relative to the bulk. Both experiments and simulations reveal that the mole fraction of [TFSI] increases significantly from the bulk value in the top 17 Å. Furthermore, simulations show that [TFSI] has a preferred orientation at the liquid–vacuum interface.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b07995.

    • Optimized structure of each ion and derived partial atomic charges; snapshot of the experimental substrate containing the IL mixture and angle-resolved module; survey spectra at both 0 and 80°; high-resolution C 1s of the IL mixture; overlay of four different high-resolution spectra of the components of IL mixture; summary tables of individual spots and average mole ratios and fractions (PDF)

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    Cited By

    This article is cited by 20 publications.

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    15. Qin Huang, Yiping Huang, Yi Luo, Li Li, Guobing Zhou, Xiangshu Chen, Zhen Yang. Molecular-level insights into the structures, dynamics, and hydrogen bonds of ethylammonium nitrate protic ionic liquid at the liquid–vacuum interface. Physical Chemistry Chemical Physics 2020, 22 (24) , 13780-13789.
    16. Zeynab Khaknejad, Nargess Mehdipour, Hossein Eslami. Molecular Dynamics Simulation of the Ionic Liquid 1‐ n ‐Butyl‐3‐Methylimidazolium Methylsulfate [Bmim][MeSO 4 ]: Interfacial Properties at the Silica and Vacuum Interfaces. ChemPhysChem 2020, 21 (11) , 1134-1145.
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