National Cheng Kung University
Molecules to Materials. Insight to Impact
Welcome to the Lin Research Group at NCKU! Our lab explores electrochemical energy systems through a combination of molecular simulations, interfacial modeling, and reaction mechanism analysis. By integrating 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.
Recent News
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2026/8/26: Our new paper on LiPF6–glyme electrolytes was published in Energy & Environmental Science. (This work was conducted in collaboration with Professor Yuzhang Li’s group at UCLA.)
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2026/8/01: Our collaborative work with Professor Min‐Hsin Yeh’s group at NTUST on Graphene Quantum Dot for High‐Current Hydrogen Evolution Reaction was published in Advanced Functional Materials.
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2026/7/28: Our collaborative work with Professor Yuzhang Li’s group at UCLA on solubility-inverted regimes to enable PF6-glyme electrolytes was published in JACS.
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2026/2/02: Our collaborative work with Professor Zhenan Bao’s group at Stanford on Anode-Protecting Self-Segregated Trilayer Polymer Electrolyte was published in JACS.
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2026/1/09: Our new paper on residual SEI-driven failure in lithium metal batteries Double-Layer Design Enables Independent Kinetic Modulation in CO2 Electrolysis was published in ACS Energy Letters.
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
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.