Our research centers on molecular-scale simulations of soft matters for energy storage and conversion, with the goal of advancing fundamental understanding of transport phenomena involving ions, small molecules, macromolecules, and nano-/micro-scale fluids. We specialize in classical MD simulations, including all-atom and coarse-grained models, as well as state-of-the-art protocols such as AIMD and DeepMD. We also build molecular-level predictive models to enhance simulation efficiency and leverage an ion solvation-based framework for rational electrolyte design. Our modeling research are closely integrated with experimentations, either to illustrate molecular underpinnings or to validate simulation predictions.