Density functional calculations of amines on the (1 0 1) face of quartz

Abstract

This study illustrates a density functional theory (DFT) based approach to design the amine collectors with regards to their interaction with the quartz surface. Mechanism of interaction of primary aliphatic amines and their ether and ester derivatives with the quartz surface has been established. Hydrogen bond geometries and adsorption energies as calculated using DFT reveal that ester amines are stronger surfactants compared to the ether amines and primary alkyl amines. Simulation studies carried out for the different amines with number of carbon atoms varying from 10 to 18 suggest that increasing the number of carbon atoms in the alkyl chain enhances the interaction, but not beyond C14 for primary amines and C16 for its ether and ester derivatives. Presence of both ether and ester group in the alkyl chain facilitates its interaction strength. Adsorption strength of C12 amine containing both ether and ester amine is almost equivalent to that of C16 ester amine.