A Perspective on Computer Simulation of Liquid Electrolytes for Energy Storage

In this perspective we look at the status and goals of computational modelling approaches for the simulation of liquid electrolyte systems. The recently developed capabilities of advanced simulation techniques offer a fundamental complement to face the complex challenges of electrolyte materials design. We discuss the current strengths and limitations of commonly used methods, ranging from classical molecular dynamics to ab initio and machine learning-based techniques, emphasizing the main challenges inherent to capturing the complex interplay of structure, dynamics, and reactivity in electrolytes. We outline emerging trends, such as multi-scale modeling and data-driven frameworks, and propose key directions for future research aimed at achieving predictive accuracy, transferability, and integration with experimental efforts.