Molecular simulation in surface hydration of clay minerals: a review of theory and applications

Clay minerals, which are prevalent gangue minerals, are found in tailings and beneficiation effluent after the extraction of valuable minerals. The surface of clay mineral particles is easy to hydrate, which makes it the main factor restricting tailings separation and wastewater treatment. However, the microscopic mechanism of clay mineral particle surface hydration is not yet systematic. In recent years, with the development of molecular simulation theory and the improvement of computational efficiency, density functional theory (DFT) and molecular dynamics (MD) have gradually become a powerful tool for studying the surface hydration of clay mineral particles, which provides new insight into the interaction between the crystal structures of clay minerals and the interfacial interaction in surface hydration of clay mineral particles at the molecular or atomic levels. This article first reviews the basic theory of DFT and MD, then reviews the research progress on clay mineral surface hydration. From the perspective of molecular simulation, a comprehensive discussion of the clay mineral phase structure, the establishment of the supercell surface model, the clay-water interface interaction and the limitations of molecular simulation was conducted. Water molecules can adsorb with different mineral surfaces in slime water through hydrogen bond, which is the basis of surface hydration mechanism. The hydration layer is composed of three water layers with different densities, with a thickness of about 8-10 Å. Water and ions form hydrate cations, which are adsorbed on the surface of clay minerals, change the structure of water layer on the surface of minerals. This article ends with a brief discussion of conclusions and perspectives.