Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics

Molecular dynamic simulations of polyacrylic acid polyelectrolyte (PAA) analyzed its interaction with the main minerals that make up characteristic tailings mining industry, in this case, quartz, kaolinite, and montmorillonite. The were carried out package Gromacs 2020.3. potentials used General AMBER Force Field (GAFF) for PAA CLAYFF-MOH mineral surfaces. SPC/E model described water molecules Lennard-Jones 12-6 parameters adjusted Na+ Cl− ions. studied systems at pH 7, obtaining stable adsorption between Interestingly, strongest adsorptions montmorillonite both low high salt concentrations. effect salinity differs according to system, finding it impairs absorption polymer on However, a saline medium favors quartz kaolinite. This is explained because has lower surface charge density greater capacity adsorb facilitated PAA. It was possible identify by which adsorbed through hydroxyl COO−Na+ complexes. dynamics allows us advance understanding interactions define behavior promising reagent as an alternative sustainable treatment complex highly environments.