Abstract
We utilize all-atom molecular dynamics simulations to explore the intermolecular structure, dynamics and thermodynamic properties of Zn2+ ions in water-in-ionic liquid. Two ionic liquid systems featuring the same cation 1-ethyl-3-methyl-imidazolium [EMIM]+ and distinct anions tetrafluoroborate [BF4]− and hexafluorophosphate [PF6]− are considered. We consider the water (H2O) mole fractions (x) varying from 0.33 to 0.71. We observe a significant interactions of Zn2+ ions with water in the case of [BF4]− when compared to [PF6]−. On the other hand Zn2+ ions mobility rises more in [EMIM]+[BF4]− as compared to [EMIM]+[PF6]− with x. Higher self-diffusion (D) of Zn2+ ions is seen in the case of [EMIM]+[BF4]−. The ionic conductivity (σ) of [EMIM]+[BF4]− is greater compared to [EMIM]+[PF6]− with the rise in x. Overall, this article furnishes in-depth molecular-level insights into the behaviour of Zn2+ ions in the presence of water mixed ionic liquid electrolytes.
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