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Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry

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Abstract

The viscosity is one of the most important properties of ionic liquids (ILs). To uncover the relationship between structure and viscosity from the molecular level is beneficial to designing the ILs with desired viscosity by choice of different cation and anion. The influence of hydrogen bonds on the viscosity for five pyridine-based ILs, [EPy][OTf], [EPy][NTf2], [BPy][OTf], [BPy][NTf2], and [BPy][BF4], is theoretically studied by combination of molecular dynamics and quantum chemistry. Effect of different alkyl chain lengths, cations, and anions on the viscosity is compared to find the critical item. Besides the molecular structure, the roles of hydrogen bond played in the viscosity are analyzed by various factors.

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Acknowledgements

We thank the National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center) for providing computational resources and softwares. This work was supported by the National Natural Science Foundation of China (21376063, 21476061, 21503069, 21676071), Program for He’nan Innovative Research Team in University (15IRTSTHN005).

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Henan University, Kaifeng, 475004, Henan, People’s Republic of China

    Yuan Ma, Huiqing Yang, Jiayi Guo, Li Wang & Jinglai Zhang

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  1. Yuan Ma
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  2. Huiqing Yang
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  3. Jiayi Guo
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  4. Li Wang
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  5. Jinglai Zhang
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Correspondence to Li Wang or Jinglai Zhang.

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Ma, Y., Yang, H., Guo, J. et al. Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry. Theor Chem Acc 136, 110 (2017). https://doi.org/10.1007/s00214-017-2138-3

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