Ionic fluids, such as electrolyte solutions, room-temperature ionic liquids, molten salts, polyelectrolytes, surfactants, and others have garnered considerable attention from researchers and chemical engineers due to their diverse applications. These applications span various fields, including batteries, fuel cells, supercapacitors, lipid membranes, ion exchange resins, and others. In all of these examples, the behavior of ionic fluids is greatly influenced by their interaction with charged surfaces, such as membranes, macromolecules, colloids, or electrode surfaces, or when they are confined within electrified nanopores. Consequently, these systems exhibit strong inhomogeneity. To fully understand and describe the properties of ionic fluids, researchers have employed sophisticated theoretical methods. These methods include molecular dynamics simulations, classical density functional theory (DFT), mean-field theory, and even cutting-edge techniques like machine learning and artificial intelligence. By utilizing these theoretical approaches, researchers can gain valuable insights into the thermodynamic, structural, and transport properties of inhomogeneous ionic fluids. These theoretical methods are invaluable in expanding our knowledge of ionic fluids and their behavior in complex environments. They provide a deeper understanding of the intricate interplay between the ions and the surrounding surfaces, helping to optimize their use in various technological applications.

This Research Topic aims to demonstrate the practical applications of computational methods and algorithms, including molecular dynamics simulations, classical density functional theory (DFT), mean-field theory, machine learning, and artificial intelligence. It focuses on showcasing the advancements and potential of these theoretical tools in understanding ionic fluids, specifically those found on electrified interfaces or confined within nanopores of porous materials used in modern electrochemical devices. Researchers will provide specific examples offering analytical or numerical descriptions of various ionic fluids in both thermodynamic equilibrium and beyond. By deepening our understanding of and ability to manipulate these systems, this research will contribute to the development of electrochemical applications such as batteries, supercapacitors, fuel cells, porous electrodes, separators, and membranes.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Innovative techniques for studying room temperature ionic liquids and their mixtures with organic solvents on charged interfaces and under confinement of charged pores in supercapacitors.
• Advancements in understanding the behavior of polyelectrolytes on charged interfaces and confined within charged pores through theory and simulations.
• Exploring the properties of electrolyte solutions in bulk and under nanoconfinement using theoretical models and simulations.
• Investigating the electrochemical applications of zwitterionic liquids and their mixtures with electrolytes through theory and simulations.
• Advancing the understanding of protic ionic liquids for applications in fuel cells using computational simulations.
• Simulating and analyzing processes in electrochemical devices including batteries, fuel cells, and supercapacitors.
• Utilizing data-driven approaches to gain insights into the behavior of ionic fluids in various electrochemical applications.

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Frontiers in Chemistry

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