Abstract: Flotation is the main method to improve the quality and reduce the impurity of calcium magnesium phosphate ore. However, the similar surface physical and chemical properties of dolomite and fluorapatite make it difficult to separate efficiently. With the development of quantum mechanics and computational chemistry, molecular simulation has gradually become an effective tool for studying the flotation of calcium magnesium phosphate ore. It provides a new method for studying the crystal chemical properties of the main minerals in calcium-magnesium phosphate ore and the interaction between mineral interfaces. On the basis of reviewing the research, especially the wettability, surface electricity and surface adsorption characteristics, this paper summarizes the methods of molecular simulation, and the application of density functional theory(DFT)and molecular dynamics simulation(MDS)in the flotation separation of fluorapatite and dolomite, including the chemical properties of crystals, the interaction of water molecules and reagents with mineral surfaces. In addition, the application prospects of molecular simulation in phosphate ore flotation research are also discussed.