Exploring cation size effects in eutectic solvents: An experimental and molecular dynamics approach

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-02-13 DOI:10.1016/j.molliq.2025.127150

Mariana H. Moreira , Aimone J.C. Duarte , Luís C. Branco , Isabel M. Marrucho , Luís F.G. Martins

引用次数: 0

Abstract

Eutectic solvents (ES) represent a promising class of environmentally friendly solvents, yet many aspects of their structural characteristics remain poorly understood. In this study, we have used molecular dynamics (MD) simulations in combination with experimental data to investigate the molecular structure and physicochemical properties of eutectic systems formed by combining carboxylic salts of sodium, potassium, and lithium with fatty acids. Our results highlight the key role of the cation in molecular arrangement, with the analysis revealing that metal cations promote interactions between salt and acid molecules. In addition, we observed that the size of the ionic radius significantly influences the eutectic point, to the extent that the eutectic may not be detected depending on the metal selected.

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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.