Atomistic simulations on the adsorption of water, methanoic acid and methylamine on pure and hydroxylated quartz

• The atomistic simulation code METADISE was used to construct and describe the predominant quartz surfaces at atomic level by static energy minimisation procedure. The surface energies were calculated and unsaturated surface sites are identified. Hydroxylation of quartz surfaces was performed in order to satisfy full coordination of surface sites. The surfaces became most stabilised when they adsorb water in dissociated form justifying hydroxylated quartz surface prevalence in nature. Water, methanoic acid, and methylamine adsorption calculations were carried out on both pure and hydroxylated quartz surfaces. Relative adsorption energies suggest that both methanoic acid and methylamine adsorb preferably than water on pure quartz surface. On hydroxylated quartz surfaces, methylamine adsorption is preferred than water and methanoic acid, which match quartz flotation practice with cationic amine collectors. These simulations have given an insight into interactions at the atomic level which indicate that modelling techniques should be capable of predicting adsorption behaviour and designing mineral specific collector molecules.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

Nyckelord

Mineral Processing

Mineralteknik

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