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

Abstract

In recent years, the study of chalcopyrite and pyrite flotation surfaces using computational chemistry methods has made significant progress. However, current computational methods are limited by the small size of their systems and insufficient consideration of hydration and temperature effects, making it difficult to fully replicate the real flotation environment of chalcopyrite and pyrite. In this study, we employed the self-consistent charge density functional tight-binding (SCC-DFTB) parameterization method to develop a parameter set, CuFeOrg, which includes the interactions between Cu-Fe-C-H-O-N-S-P-Zn elements, to investigate the surface interactions in large-scale flotation systems of chalcopyrite and pyrite. The results of bulk modulus, atomic displacement, band structure, surface relaxation, surface Mulliken charge distribution, and adsorption tests of typical flotation reagents on mineral surfaces demonstrate that CuFeOrg achieves DFT-level accuracy while significantly outperforming DFT in computational efficiency. By constructing large-scale hydration systems of mineral surfaces, as well as large-scale systems incorporating the combined interactions of mineral surfaces, flotation reagents, and hydration, we more realistically reproduce the actual flotation environment. Furthermore, the dynamic analysis results are consistent with mineral surface contact angle experiments. Additionally, CuFeOrg lays the foundation for future studies of more complex and diverse chalcopyrite and pyrite flotation surface systems.

Keywords

SCC-DFTB / Parameterization / Chalcopyrite / Pyrite / Flotation surface / Large-scale system

Acknowledgments

This research was supported by the National Natural Science Foundation of China (No. 52374264), the National Key Technolo-gies Research and Development Program of China (No. 2024YFC2909600), and the Major Science and Technology Projects in Yunnan Province (No. 202402AB080010).

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