Molecular simulations of understanding the Zn2+ ion structure, dynamics and thermodynamic properties in water in ionic liquids

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-08-15 DOI:10.1016/j.chemphys.2024.112424

Raunak Katiyar, Praveenkumar Sappidi

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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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通过分子模拟了解离子液体中 Zn2+ 离子在水中的结构、动力学和热力学性质

我们利用全原子分子动力学模拟来探索水包离子液体中 Zn2+ 离子的分子间结构、动力学和热力学性质。我们考虑了两个离子液体体系，它们具有相同的阳离子 1-ethyl-3-methyl-imidazolium [EMIM]+ 和不同的阴离子四氟硼酸盐 [BF4]- 和六氟磷酸盐 [PF6]-。我们考虑的水（H2O）摩尔分数（x）从 0.33 到 0.71 不等。我们观察到，与 [PF6]- 相比，[BF4]- 的 Zn2+ 离子与水有明显的相互作用。另一方面，[EMIM]+[BF4]- 与[EMIM]+[PF6]- 相比，Zn2+ 离子的迁移率随 x 的增加而增加。总之，本文从分子层面深入探讨了 Zn2+ 离子在水混合离子液体电解质中的行为。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.