Effect of collector molecular structure on the wettability of gold for froth flotation

Highlights: • Molecular dynamics simulations of the collector adsorption on the gold surface. • Gold hydrophobicity alteration by collector adsorption. • Water contact angle on gold surfaces without and with collectors coating. - Abstract: Molecular dynamics simulations were conducted to evaluate the alteration of the hydrophilic state of gold surfaces caused by the adsorption of collectors with different molecular structures, using the contact angle of water droplets as an evaluation parameter. Four collectors were evaluated: SDS (with twelve hydrogenated carbon atoms), PAX (with five hydrogenated carbon atoms), DTP (with two branched aliphatic chains) and MBT (with an aromatic ring). The contact angle was evaluated for coatings of a monolayer (ML) and for surface densities of 2.89 μmol/m² for each collector. For a ML, the hydrophobic effect generated by the aromatic ring of the MBT collector is comparable with the effect of the non-polar short chain of the PAX collector. The increase in hydrophobicity for the gold surfaces achieved by collectors with aliphatic chains is because the water-collector interaction energy is significantly higher (repulsive) than the water-gold interactions (attractive). The lowest increase in hydrophobicity was achieved with the MBT collector, since the carbon-water interaction energy of the aromatic ring is stronger than the interaction with the carbon atoms in the aliphatic chains. The calculated contact angles of the water droplets deviated less than 4% with respect to the experimental values.