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arXiv · 2412.19103

The role of potential energy landscape research in the development of new electrolyte solutions

Vitaly V. Chaban
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Abstract

The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy landscape (PEL) plays an important role in this process, providing information about the interactions between solution components at the molecular level. In this work, we review the practice of applying PEL research methods based on classical and quantum-chemical algorithms to analyze the structure, dynamics, and thermodynamic properties of electrolyte solutions. Intermolecular and ion-molecular interactions at the microscopic level, which determine the macroscopic properties of the electrolyte solution, are considered in detail. The importance of identifying stable configurations of ions and their solvates is emphasized. PEL analysis allows for the systematic determination of the most probable structures and complexes formed in solution, which is important for understanding ion transport mechanisms. The study of the PEL allows for the determination of the energy barriers that must be overcome for ion migration, which is related to the conductivity of the electrolyte. The application of PEL research methods in combination with experimental data opens up new possibilities for the rational design of electrolyte solutions with desired physicochemical properties.

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Vitaly V. Chaban. 2024-12-26. The role of potential energy landscape research in the development of new electrolyte solutions. https://arxiv.org/abs/2412.19103

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