Details
Focus
This topic investigates phenomena across multiple spatial and temporal scales, from atomic interactions and microstructural evolution to macroscopic responses and device-level performance. It also examines how coupled mechanical, thermal, chemical, electrical, electrochemical, and interfacial phenomena influence materials and devices. By integrating simulations with experimental observations, we seek to establish practical design principles for energy, electronic, and functional materials systems.
Methods
- Multiscale Modeling: Use first-principles calculations, molecular dynamics simulations, and continuum-level modeling to obtain scale-specific information and transfer relevant parameters between models. Examples include relating atomic energetics to transport, particle interactions during processing to microstructure formation, and local structural features to macroscopic or device-level responses.
- Multiphysics Modeling: Couple governing equations and boundary conditions to represent interacting physical fields within a simulation. Examples include stress-assisted transport, reaction-induced deformation, heat generation, and electromechanical coupling.
- Computational Design Exploration: Systematically explore combinations of material parameters, processing conditions, and device configurations through simulation to identify promising design regions, evaluate trade-offs, and prioritize candidates for further investigation.
What we deliver
- Mechanistic Insights: Clear identification of the dominant mechanisms and interactions responsible for observed phenomena and performance trends.
- Quantitative Predictions: Simulation-based estimates of properties and responses under conditions that are difficult to isolate or measure experimentally.
- Design Guidelines: Practical criteria for selecting compositions, structures, processing conditions, and device configurations to achieve target performance.
Related Papers
- Multiscale insights enable rational design of solvent-free dry electrode processing for advanced battery electrode fabrication (Communications Materials, 2026)
- A versatile strategy for hybridizing small experimental and large simulation data: A case for ceramic tape-casting process (Materials & Design, 2023)
- Flexoelectric-boosted piezoelectricity of BaTiO3@SrTiO3 core-shell nanostructure determined by multiscale simulations for flexible energy harvesters (Nano Energy, 2021)