Large system study of chalcopyrite and pyrite flotation surfaces based on SCC-DFTB parameterization method

• Developed a new SCC-DFTB parameter set (CuFeOrg) for accurate and efficient simulations of large-scale chalcopyrite and pyrite flotation systems. • CuFeOrg achieves DFT-level accuracy in bulk modulus, band structure, surface relaxation, and adsorption tests while significantly reducing computational cost. • Large-scale simulations incorporating hydration and flotation reagents more realistically reproduce the flotation environment, with dynamic analysis matching contact angle experiments. • The parameter set enables future studies of complex flotation surface systems, potentially aiding in the development of more efficient copper ore processing methods.