Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite

Abstract

Process water used in mineral processing operations corresponds to water recovered from the thickeners and tailings dams, containing residual reagents such as hydrolyzed polyacrylamides (HPAMs). These polymers depress the flotation of different minerals, and their effect on molybdenite has been experimentally demonstrated. The objective of this work was to study the interactions between a segment of a HPAM with the face and edge of molybdenite. The sigma profile, the radial distribution functions of the HPAM, and the orientation and atomic density profiles of water molecules on the face and edge surfaces of molybdenite were calculated. The results obtained from molecular dynamics simulations showed that the interactions between the HPAM and molybdenite are mainly explained by the interactions of the amide group with the faces and edges of the mineral. Molecular dynamics simulations also showed that the HPAM molecule rearranges in such a way that the amide group moves towards the molybdenite face or edge, and the carboxylate group moves away from the mineral surface. The results obtained in the simulations showed that the interactions of the HPAM with the molybdenite edge are slightly stronger than the interaction of this molecule with the mineral face. Simulations demonstrated that the presence of the sodium and hydroxide ions reduces the concentration of HPAM around the face and edge surfaces, which is expected to affect HPAM adsorption on molybdenite. The conclusions obtained through molecular dynamics simulations are in line with the results obtained in previous studies carried out at a macroscopic scale, which reported that HPAMs adsorb onto molybdenite particles and reduce their hydrophobicity.