나노재료이론 및 컴퓨터시뮬레이션 연구실

Our laboratory TCSM(Theoretical and Computational Soft Matters laboratory) studies how the microscopic structures and interactions of molecules influence macroscopic system behavior. To achieve this, we develop and apply advanced statistical mechanical theories, numerical methods, and simulations to uncover molecular-level phenomena and their properties. Our research helps analyze mechanisms in microscopic systems that are experimentally challenging to observe and predicts material properties for designing new materials, such as through surface modification. Physical property analysis of polymers using Molecular Dynamics (MD). Reaction system modeling and property calculation via Density Functional Theory (DFT). Building Machine Learning Force Fields (MLFF) to enable computational analysis with an emphasis on both cost and efficiency.