About this Research Topic
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.
Keywords: Room temperature ionic liquids, electrolytes, polyelectrolytes, zwitterionic liquids, molecular dynamics, classical DFT, mean field, machine learning, electrochemical devices.
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.