The electrode-electrolyte interphase is a fundamental component of rechargeable batteries, governing charge transfer, ion transport, electrochemical stability, and the formation of the solidelectrolyte interphase (SEI) and cathode-electrolyte interphase (CEI). Understanding the molecularlevel processes occurring at this nanoscale interface is essential for the rational design of nextgeneration battery electrolytes with improved performance, safety, and cycle life. However, accurately describing interfacial phenomena remains a significant challenge due to the complex interplay between electrostatic interactions, ion solvation, interfacial structuring, and dynamic chemical environments. Molecular dynamics (MD) simulations provide an atomistic framework for investigating these processes, enabling  characterization of electric double layer (EDL) formation, ion distribution, and electrolyte organization near electrode surfaces. Despite these capabilities, the accuracy of MD simulations depends critically on several factors, including the treatment of long-range electrostatic interactions and the choice of simulation cell dimensions. In particular, insufficient system volumes can introduce finite-size effects, artificial periodic correlations, and nonphysical ion distributions, leading to inaccurate predictions of interfacial structure, transport properties, and electrochemical behavior. This presentation discusses the key challenges associated with modeling electrode–electrolyte interphases, with particular emphasis on the influence of system model volume on nanoscale interfacial properties. Addressing these challenges is essential for developing reliable methodologies that can guide the design of electrolyte systems, including conventional organic electrolytes, ionic liquids, and deep eutectic solvents, thereby accelerating the development of highperformance and long-lasting electrochemical energy storage technologies.

Speaker:

Dr. Devargya Chakraborty is a Postdoctoral Researcher at the University of São Paulo, Brazil, specializing in computational materials science and molecular simulations of electrolyte-electrode interfaces for next-generation sodium-ion batteries. He received his Ph.D. in Chemical Engineering from the Indian Institute of Technology (IIT) Patna, where his research focused on the wetting behavior and interfacial dynamics of ionic liquids and deep eutectic solvents using molecular dynamics simulations. His research interests include molecular dynamics, machine learning for materials discovery, electrochemical interfaces, ionic liquids, and deep eutectic solvents. He has authored several peer-reviewed publications in leading journals, including Chemical Engineering Science, Physical Chemistry Chemical Physics etc.. His current work integrates molecular simulations with machine learning to accelerate the design of advanced electrolyte materials for sustainable energy storage systems.

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