Prediction of Hydrophobic Reagent for Flotation Process Using Molecular Modeling

[Image: see text] The interaction or nonbonded energies of base organic ions and water molecules during the flotation process of minerals have important meanings for organizing hydrophobic and stable collectors. Furthermore, the interaction, cross-term, and valence energies of optimized structures are important for understanding the properties and structures of selective collectors. The simulation of pure scheelite mineral (PSM) surfaces with four different negative ions, using an adsorption locator module is demonstrated. The interaction energies for base organic ions and water molecules were resolved and detected by shaping the best hydrophobic interaction and the most stable suspension over the PSM surface (112) and (101). The adsorption locator results for base organic ions and water molecules on PSM surfaces (112) and (101) using buffer width 0.5 Å and temperature range from 318.15 to 283.15 K confirmed the results obtain from Forcite calculations. The results have demonstrated that the possibilities of using consistent valence force field implemented by Forcite and adsorption locator modules in the selection of flotation reagents are cost saving. Furthermore, hydrophobicity of the main negative ions in soaps were solved by the simulation methods and results are in a good agreement with the experimental methods that proved that mustard soap is more selective on the mineral surfaces than sunflower soap when used as a collector. Increasing the molecular weight of negative ions increases the interaction energy between base collector ions and PSM surfaces (112) and (101) significantly.