Abstract: This article reviews the applications of molecular dynamics(MD) simulation in chemical engineering,,especially in new technique researches.Examples of applying MDsimulation to new technique researches cover topics as surface and interface,complex fluids,supercritical fluids and membranes.The principles and future of MD simulation are alsodiscussed.It can be concluded that MD simulation has created many opportunities for the developments of chemical engineering,and it will play a much more important role in the future.