Flotation is the one of the most used techniques for the mineral separation of non-ferrous ores worldwide. However, the increase of the complexness along with the decrease of ores liberation sizes ought to become important challenges for mineral processing, including flotation. It now appears necessary to better understand the fundamentals of the flotation process, particularly the adsorption of flotation reagents at the liquid/mineral interfaces, to propose further improvements. Flotation relies on different phenomena: surfactants adsorption, on one hand, and collision, adhesion, and transport of particles with bubbles, on the other hand. For acknowledging the reagents adsorption mechanisms, molecular modelling tools borrowed from chemical and material sciences, are increasingly used. Atomistic simulations were successfully applied to study the flotation reagents interaction with various mineral surfaces, eg of two common minerals from iron ores, kaolinite, and magnetite surfaces, or with fluorite surface, a tungsten ores common gangue mineral.