​​Our research group focuses on multiscale molecular simulation and modeling of polymer, composite, and nanostructured materials, bridging atomistic insights with macroscopic material behavior. A central research theme is the use of nonequilibrium molecular dynamics (NEMD) to quantitatively elucidate rheological, mechanical, and transport properties of polymer networks and soft materials under realistic deformation and flow conditions.
 
Special emphasis is placed on epoxy-based polymers, dynamic covalent networks (CANs/vitrimers), and polymer composites, with direct relevance to semiconductor packaging and advanced structural materials. Additionally, interfacial and confinement systems are systematically investigated to reveal structure–dynamics–property relationships across multiple length scales. In parallel, density functional theory (DFT) is employed to analyze reaction mechanisms, ion/molecule transport, and energy landscapes at solid–liquid and solid–gas interfaces.
 
These approaches are further extended to energy, electronic, and cementitious materials, enabling predictive, physics-based materials design through tightly coupled simulation frameworks.