MMSL

To design new potential porous materials for adsorption and separation of liquids and gases, and to understand interfacial structure and dynamics of molecules and nanoparticles, we use multiscale simulation approach. In this approach, to simulate molecular interactions at multiple time and length scales we do quantum mechanical calculations to obtain the electronic structure, and further we perform Monte Carlo and molecular dynamics simulations. We also use dissipative particle dynamics (DPD) simulations and continuum scale modeling to simulate materials at larger length and time scale.