Adsorption of cationic collectors and water on muscovite (0 0 1) surface: A molecular dynamics simulation study

•Cationic collectors adsorb on the surface through electrostatic interactions.•The MD results reproduce the hydration energies of water molecules on muscovite (0 0 1) surface.•Ammonium ions have thermodynamic advantages to resist the hydration layer.

A series of molecular dynamics simulations have been performed employing PCFF_phyllosilicates force field. The interaction energies between water molecules/ammonium ions and the muscovite (0 0 1) surface are computed. Results drawn from the calculation show that ammonium ions have thermodynamic advantages to resist the hydration layer sufficiently for effective flotation to occur. Adsorption sites of water molecules and amine ions have also been considered in detail.

Graphical abstractTop view of density fields (the lowest energy of system) of K+ (all positioned in cavities) and O atoms of water molecules on (0 0 1) surface, where 90 water molecules adsorb at basal surface. S1–S3 (Odelius et al., 1997) denote the adsorption sites for water molecules. For clarity, some atoms are hidden. Densities are expressed in amu/Å.Figure optionsDownload full-size imageDownload as PowerPoint slide