Surface structure of ionic liquids under an external electric field |
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Authors: | Rui Shi Yanting Wang |
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Institution: | 1. Department of Fundamental Engineering, Institute of Industrial Science, University of Tokyo, Tokyo, Japan.;2. CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing, China.rshi@iis.u-tokyo.ac.jp;4. CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing, China.;5. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China. |
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Abstract: | AbstractSurface structure and properties play an important role in many applications of ionic liquids (ILs). ILs can form unique surface structures that are very different from the bulk. In imidazolium-based ILs, for example, polar groups form ordered layer structure, while cationic alkyl chains are bundled together and point out from the surface. In many applications, ILs work under an external electric field. However, the effect of external electric field on the surface structure of ILs is still not clear. Here by using coarse-grained molecular dynamics simulation, we found that an electric field as strong as 1 V/nm is required to alter the surface structure of 1-dodecyl-3-methylimidazolium nitrate. Under a strong external electric field, layered structure disappears, and instead a sparser, more homogeneous and less orientationally ordered surface develops. |
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Keywords: | Ionic liquids surface molecular dynamics simulation electric field |
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