Molecular Dynamics Simulations and Free Energy Calculations of Selective Magnetic Coating of Mineral Surfaces

• Molecular dynamics and free energy simulations were used to explore the mechanisms behind Selective Magnetic Coating process;
• The mineral surface hydration structure poses a main hindering role for the nanoparticle adhesion;
• Hydrophobic coating of both the nanoparticles and the iron oxide surfaces is essential for selective adhesion;
• Tuning the degree of surface coverage by oleate can lead to better nanoparticle-surface interactions;
• Magnetic separation experiments of iron ore ultrafines validated the molecular-level analyses meeting experiment-theory nexus.