National Cheng Kung University
Molecules to Materials. Insight to Impact
Molecular Simulations
· Li ion batteries
· Zn ion aqueous batteries
· Solvation structures
· Ion transport
Interfacial Simulations
· Electric double layers
· Interfacial ion distributions
· Potential-dependent behavior
Electrochemical Reactions
· Reaction pathways
· Kinetics
· Stability
· Selectivity
Data-Driven Electrolyte Design
· Data-driven modeling
· Physical descriptors
· Electrolyte optimization
About Us
Our lab explores electrochemical energy systems through molecular simulations, interfacial modeling, and reaction mechanism analysis. By combining molecular dynamics (MD) simulations and density functional theory (DFT) calculations with data-driven strategies, we aim to accelerate electrolyte design and advance next-generation energy storage technologies.
Open Positions
Master’s Students
We are currently accepting Master’s students with interests in molecular-scale modeling of battery electrolytes and interfaces, aiming to uncover how solvation structures, ion transport, and interfacial reactions govern electrochemical performance and stability.
Undergraduate Research
We welcome undergraduate students interested in conducting research projects related to materials modeling, molecular dynamics simulations, and DFT calculations.