二元和三元咪唑离子液体混合物中Na+离子的分子性质

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-08-06 DOI:10.1016/j.molliq.2025.128241

Atul Kumar Singh, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi

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引用次数: 0

摘要

采用全原子分子动力学模拟研究了水中离子液体（ILs）混合物中Na+离子的分子间结构、动力学和热力学性质。我们考虑了五种不同的二元和两种三元组合的IL混合物，它们具有[EMIM]+作为公共阳离子和四种不同的阴离子，如苯甲酸盐[BEZ]−，硝酸盐[NO3]−，六氟磷酸盐[PF6]−和四氟硼酸盐[BF4]−。研究了几种结构、动力学和热力学性质，包括径向分布函数（RDF）、离子自扩散系数、离子电导率和溶剂化自由能。与其他IL混合物相比，[EMIM][BF4]和[EMIM][NO3]混合物中Na+离子的自扩散系数明显更高。这进一步表明，由[EMIM][BF4]和[EMIM][NO3]组成的IL混合物在有水存在时具有更高的离子电导率。相应的Na+离子的无溶剂能（ΔGNa）也与观察到的结构转变一致。在所有体系中，三元混合物表现出比二元体系更高的离子电导率。总的来说，本文介绍了IL混合物（二元与三元）溶剂化行为的基本行为及其在水存在下对Na+离子的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Molecular insights of Na+ ion in binary and ternary imidazolium ionic liquid mixtures

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Molecular insights of Na+ ion in binary and ternary imidazolium ionic liquid mixtures

We employ all-atom molecular dynamics simulations to investigate the intermolecular structure, dynamics, and thermodynamic properties of Na⁺ ions in ionic liquids (ILs) mixture in water. We have considered five different binary and two ternary combinations of IL mixtures having [EMIM]⁺ as a common cation and four different anions, such as Benzoate [BEZ]⁻, Nitrate [NO₃]⁻, Hexafluorophosphate [PF₆]⁻, and Tetrafluoroborate [BF₄]⁻. Several structural, dynamic, and thermodynamic properties are examined, which include radial distribution functions (RDF), ion self-diffusion coefficients, ionic conductivity, and solvation free energy. The values of the self-diffusion coefficient for Na⁺ ions are significantly higher in the [EMIM][BF₄] and [EMIM][NO₃] mixtures when compared to other IL mixtures. This further presents that the IL mixture comprising [EMIM][BF₄] along with [EMIM][NO₃] has a higher ionic conductivity in the presence of water. The corresponding solvation-free energy of Na⁺ ions (ΔG_Na) also aligns with the observed structural transition. Among all the systems, the ternary mixtures show higher ionic conductivity than the binary system. Overall, this manuscript presents a fundamental behavior of IL mixture (binary vs. ternary) solvation behavior and its influence on the Na⁺ ion in the presence of water.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.