Structural Analysis and Molecular Dynamics Simulations on the Surface Extraction Process of Copper from Sulfide Ores: A Case Study of Experimental and Theoretical Results

• achieving a remarkable copper recovery rate of approximately 90% at temperatures exceeding 35°C. • Significant effect of using combined collectors and pH adjustment. • Optimized flotation conditions by using Central Composite Design method. • Using two collectors improves coverage, recovery, and process stability. This study examines copper processing through experimental tests and molecular dynamics (MD) simulations of sulfide copper ore to provide a robust and reproducible analysis of flotation performance. Mineral identification was conducted using optical microscopy, XRD, and XRF, confirming quartz and goethite as the dominant silicate and oxide phases, respectively. A CCD experimental design was employed to minimize the number of experiments enabling optimization of flotation conditions. Under optimized parameters, copper recovery reached approximately 90% at temperatures above 35q°C, indicating process stability and reproducibility across repeated trials and suggesting practical viability for potential industrial deployment. The adsorption behavior and interactions of collectors with mineral phases were investigated using molecular dynamics (MD) simulations. Results indicate that at 35°C, adsorption energies are relatively insensitive to temperature changes, while electrostatic forces remain the primary contributor to interaction energetics. Furthermore, findings support the potential use of multiple collectors to increase particle coverage and hydrophobicity, thereby improving overall recovery without compromising stability. This study highlights electrostatic bond energies as a key structural factor governing flotation performance and provides a stable framework for selecting collector schemes under varying thermal conditions. Support of approximately $400 from the Iranian Scientific and Industrial Research Organization (IROST) to facilitate this research (Financial Grant: 046048)