Introduction
Our group focuses on computer modeling in material sciences. Using quantum chemistry calculation methods, molecular mechanics force fields, molecular dynamics and Monte Carlo simulation techniques, we predict physical and chemical properties of advanced materials in multiple length and time scales.In
the list of properties we are interested, the concentrated areas are 1) adsorption, diffusion and separation of small gas molecules in porous materials such as zeolites and metal organic frameworks (MOFs), 2) thermodynamic properties of complex fluids such as surfactant mixtures and ionic liquids, and 3) chemical reactions in condense phases.Most
of our works are based on force field technologies. We are developing new transferable, extensible, accurate and module (TEAM) force field, investigating effective ways to handle polarization effects in complex fluids, and exploring approaches to model chemical reactions in condense phases.
Tel:+86 21 5474 8987, Email: huaisun@sjtu.edu.cn