RESEARCHES
◆ Understanding structure-interaction property relations
◆ Developing thories or numerical methods
- Molecular Dynamics (MD) or Monte Carlo (MC) approach
- Self-Consistent Field Theory (SCFT)
- Density Functional Theory (DFT)
- Continuum simulations (CFD, FEM)
◆ our recent works (Click the following links)
- Formation of specific self-assembled structure using Polyelectrolyte.
- The Analysis of Wrinkle to Fold transition.
- Efficient approach for phase separation of copolymers using MD simulation.
- Density functional theory of Thermoelectric materials.
- Identifying Electrocatalytic mechanisms using Density functional theory
◆ our previous works (Click the following links)
- MD study of diffusion behavior of CO2 and N2 confined to uni-directional zeolitic structure.
- Grand-canonical Monte-Carlo simulation of carbon capture process.
- Theoretical modeling of Block copolymers using SCFT.
- The study on crack phenomena caused by stress localization on the TiO2 paste using FEM analysis.