ao8b00413_si_001.pdf (695.83 kB)
Prediction of Hydrophobic Reagent for Flotation Process Using Molecular Modeling
journal contribution
posted on 2018-06-18, 11:37 authored by Mohamed A. M. Abdalla, Huiqing Peng, Di Wu, Lenna Abusin, Tawum J. MbahThe 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.