The application of molecular simulations in chemical engineering

Applications of multiscale simulation in chemical engineering were reviewed. The quantum chemistry methods could be used to study the surface and interface activity and its effect on catalytic reaction on microscale. Molecular dynamics simulations were readily used to study the behavior of confined fluids. As an indispensable part of multi-scale simulation, coarse-grained simulations were used to study mesoscopic structures. Finally, a new approach of reactive force field simulation which covering reaction and transportation was introduced. With the advances in parallel simulation technology and the developments in simulation theory, the results of molecular simulation will be in good agreements with that of experiments. Molecular simulation will play an important role in chemical process and product design for chemical industry.