Abstract: With the increasing sophistication in flotation researches and the constant development in computer technology, molecular dynamics simulation has become an important tool for mechanism exploration of flotation. The classical molecular dynamics simulation can be used to reveal the interaction at mineral interface at molecular and atomic level. The phenomenon at mineral surface and interface could be illustrated thoroughly. As a result, deep studies in mineral flotation could be realized. Moreover, classical molecular dynamics simulation can provide theoretical bases for the selection and the molecular design of the flotation reagents. The main fields where molecular dynamics simulation plays its role include: the simulations in surface structure of the mineral, the interaction between mineral and flotation reagent, as well as the screening and the molecular design of the flotation reagents.