3 years ago

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

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


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.

Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2138-3

DOI: 10.1007/s00214-017-2138-3

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