A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

• Published in: Minerals engineering 2019-11, Vol.143, p.106020, Article 106020
• Main Authors: Foucaud, Y., Badawi, M., Filippov, L., Filippova, I., Lebègue, S.
• Format: Article
• Language: English
• Subjects: Ab initio; Adsorption; Density functional theory; Engineering Sciences; Mineral; Molecular dynamics
• ISSN: 0892-6875; 1872-9444
• DOI: 10.1016/j.mineng.2019.106020

•Atomistic simulations allow to gain understanding in the flotation fundamentals.•DFT determines the structure and energy of a system with high accuracy.•Molecular dynamics (MD) take into account atoms motion due to temperature.•DFT calculation of forces in MD is mandatory to correctly describe surface reactivity. The froth flotation method, which is used for the processing of most non-ferrous ores, involves the adsorption of both organic and inorganic reagents at the mineral/water interface. Understanding the adsorption mechanisms of flotation reagents is a key step to enhance the flotation. New depressants and collectors formulations, more efficient, selective, and environmental friendly can be suggested. At the moment, few experimental methods can show surface molecular mechanisms with accuracy and confidence. Therefore, atomistic simulations allow to gain understanding in the mechanisms involved in the reagents adsorption. Nowadays, atomistic simulations can be applied to describe the solid/liquid interface and the adsorption mechanisms. Depending on the method, the interactions between atoms are described on the basis of density functional theory (DFT) or force-fields. They give access to various levels of accuracy, parameters consideration, sampling times, system sizes, and reactivity description, depending on the method used. In particular, ab initio molecular dynamics allows to investigate adsorption processes at liquid-solid interfaces at finite temperature with accuracy.