Atomistic simulations on the adsorption of water, methanoic acid and methylamine on pure and hydroxylated quartz
2006 (English)In: Proceedings of the XXIII International Mineral Processing Congress: Istanbul, Turkey 3 - 8 September 2006 / [ed] Güven Önal, Istanbul: IMPC , 2006, 1729-1735 p.Conference paper (Refereed)
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.
Place, publisher, year, edition, pages
Istanbul: IMPC , 2006. 1729-1735 p.
Research subject Mineral Processing
IdentifiersURN: urn:nbn:se:ltu:diva-39822Local ID: eb6511ac-e758-4558-85b9-8baa72f6f0a9OAI: oai:DiVA.org:ltu-39822DiVA: diva2:1013340
International Mineral Processing Congress : 03/09/2006 - 08/09/2006
Godkänd; 2006; 20131119 (andbra)2016-10-032016-10-03Bibliographically approved