Our group focuses on computer modeling in material sciences. Using quantum chemistry methods, molecular force fields, molecular dynamics and Monte Carlo simulation methods, we predict physical and chemical properties of materials.
Most of our works are based on force field technologies. We develope a transferable, extensible, accurate and module (TEAM) force field, investigate ways to make coarse grained force field from TEAM force field, and develope reactive force fields in ReaxFF framework.
In order to obtain reliable simulation data, we develop enhanced sampling techniques such as aMD and REMD. This is very important for simulation of chemcial reacitons in solution and surfactants/polymers self-assembly.
The properties we concern are: Thermodynamic properties of complex fluids such as surfactant, polymers and ionic liquids; chemical reactions in condense phases; adsorption, diffusion and separation of small gas molecules in porous materials such as zeolites and MOFs.