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

Vol 2, 2023 - 165182
Pôster / Poster
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Abstract

• 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.

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Institutions
  • 1 Centro de Tecnologia Mineral (CETEM)
  • 2 CETEM - Centro de Tecnologia Mineral
  • 3 Vale S.A.
Track
  • Solids and Surfaces
Keywords
Magnetic nanoparticles; Selective Magnetic Coating; molecular dynamics; Free Energy Calculations