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The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid

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Abstract

Viologen-based ionic liquids can form various microscopic structures at different temperatures. In this work, the dynamics of dimethyl-viologen bis-(tetrafluoroborate) ([VIO2+][Tf2N−]2) ionic liquid within 400–800 K has been exploited by molecular dynamics simulations. [VIO2+][Tf2N−]2 exhibits a supercooled liquid analogous diffusion and structural relaxation even at temperature T = 400 K, and behaves more like simple liquids as temperature increases. The variation of the diffusion constant and structural relaxation time with temperature follows a super-Arrhenius law; both can be fitted by two Arrhenius laws with a crossover temperature or fitted by a VFT law. [VIO2+][Tf2N−]2 behaves as a fragile glass former. The decoupling of diffusion and relaxation is observed in [VIO2+] but not in [Tf2N−]. The variation of dynamics with temperature is attributed to the time differences of the persistence in ion cage and exchange out of ion cage.

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Acknowledgments

The author Gan Ren thanks Yanting Wang (Institute of Theoretical Physics, Chinese Academy of Science) for suggestions.

Funding

This work was supported by the Science Foundation of Civil Aviation Flight University of China (Nos. J2019-059 and JG2019-19).

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  1. Departments of Physics & Key Laboratory of Photonic and Optical Detection in Civil Aviation, Civil Aviation Flight University of China, Guanghan, 618307, China

    Shikai Tian, Yi Luo, Zhongqin Zhao, Nan Deng & Gan Ren

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  1. Shikai Tian
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Tian, S., Luo, Y., Zhao, Z. et al. The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid. J Mol Model 26, 55 (2020). https://doi.org/10.1007/s00894-020-4317-8

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