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

被引：22

作者：

Zhang, Yong ^{[1
]}

Khalifa, Yehia ^{[2
]}

Maginn, Edward J. ^{[1
]}

Newberg, John T. ^{[2
]}

机构：

[1] Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 USA

[2] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2018年 / 122卷 / 48期

关键词：

RAY PHOTOELECTRON-SPECTROSCOPY; ELECTRONIC ENVIRONMENT; MOLECULAR-DYNAMICS; SURFACE-COMPOSITION; INITIAL CONFIGURATIONS; BINARY-MIXTURES; ATOMIC CHARGES; WATER; SUBSTITUENTS; SIMULATIONS;

D O I：

10.1021/acs.jpcc.8b07995

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The liquid vacuum interface was investigated for a ionic liquid (IL) mixture containing 1-ethyl-3-methylimidazolium acetate, [C2MIM] [OAc], and 1ethyl-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 angstrom. Furthermore, simulations show that [TFSI](-) has a preferred orientation at the liquid-vacuum interface.

引用

页码：27392 / 27401

页数：10

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