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

doi:10.1007/s40242-018-8109-y

Abstract

Abstract: We reported a molecular dynamics simulation study of a mixture of 1-octyl-3-methylimidazolium hexa-fluoroborate([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.

Key words: Nanofluid, Graphene, Ionic liquid, Molecular dynamic

CHEN Siyan, GAO Zhenhai. Structure of a Mixture of Graphene Plates and Ionic Liquid 1-Octyl-3-methylimidazolium Hexafluoroborate[J]. Chemical Research in Chinese Universities, 2018, 34(4): 598-603.

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