Molecular Simulation in Phosphate Ore Interfacial Separation: Research Progress, Innovations, and Industrial Prospects

Phosphate ore is essential for global food security and industry. However, the depletion of high-grade deposits necessitates processing complex low-grade ores, posing significant separation challenges. Flotation, the main beneficiation method, exploits minor differences in surface properties, yet conventional approaches offer limited molecular-level insight, resulting in inefficiency, high reagent use, and pollution. Molecular simulation has emerged as a transformative solution, integrating quantum chemistry, molecular dynamics, and mesoscale modeling to accurately predict electronic structures and optimize flotation systems. This review systematically examines its applications in phosphate ore processing, highlighting four key advances: a multi-scale framework linking atomic mechanisms to macro-performance; structure–activity models for rational reagent design; insights into interfacial micro-environments for intelligent control; and machine learning integration for high-throughput screening. Key challenges such as force field accuracy and simulation scalability are addressed, along with emerging directions like in situ dynamic simulation and integration with process engineering. This review aims to support the development of efficient, sustainable, and intelligently optimized phosphate beneficiation technologies.