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Structure of a Mixture of Graphene Plates and Ionic Liquid 1-Octyl-3-methylimidazolium Hexafluoroborate

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Abstract

We reported a molecular dynamics simulation study of a mixture of 1-octyl-3-methylimidazolium hexafluoroborate([C8MIN]+[PF6]‒), an ionic liquid, and pristine graphene. Our simulations were performed under various conditions, including several temperatures and distances between graphene plates. By studying the liquid structure of the ionic-liquid graphene mixture, we found that the transition for the ionic liquids entering the middle of two graphene plates should occur within 1.00 and 1.50 nm in the temperature range studied(300―600 K). We also studied the pair correlations between the graphene plates and the head and tail of the cation and the anion. Our study at the molecular level can aid in understanding the detailed molecular structure of the mixture.

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Authors and Affiliations

  1. State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun, 130012, P. R. China

    Siyan Chen

  2. State Key Laboratory of Automotive Simulation and Control, Jilin University, Changchun, 130025, P. R. China

    Zhenhai Gao

Authors
  1. Siyan Chen
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  2. Zhenhai Gao
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Correspondence to Zhenhai Gao.

Additional information

Supported by the National Natural Science Foundation of China(No.4021522304).

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Chen, S., Gao, Z. Structure of a Mixture of Graphene Plates and Ionic Liquid 1-Octyl-3-methylimidazolium Hexafluoroborate. Chem. Res. Chin. Univ. 34, 598–603 (2018). https://doi.org/10.1007/s40242-018-8109-y

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  • DOI: https://doi.org/10.1007/s40242-018-8109-y

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