Abstract: Molecular dynamics simulation (MD) has become an indispensable means to study the adsorption mechanism of dispersants/surfactants on the surface of coal particles. In this paper, the basic principle of MD is described in terms of force field, geometry optimization, Newton equation of motion, periodic boundary condition, ensemble, temperature and pressure control method, step size and step number. At present, there are three methods for constructing coal macromolecules: classical model, self-constructing model, the graphene layer modified by oxygen-containing functional groups. In the results of MD, the image information of adsorption configuration can directly observe the adsorption status and adsorption process, and the quantitative results, including density distribution curve, root mean square displacement of water, and adsorption energy, can reveal the adsorption mode of dispersant/surfactant. MD combined with experimental methods can shed light on the adsorption mechanism of dispersants/surfactants on the surface of coal particles from both microscopic and macroscopic perspectives, which will provide important theoretical support for the development and application of the dispersant and flotation agent.