Article Dans Une Revue Minerals Engineering Année : 2024

Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper

Y. Foucaud
Josué Mesquita
  • Fonction : Auteur
  • PersonId : 1489282
Henrique Turrer
  • Fonction : Auteur
  • PersonId : 1489283

Résumé

The recovery of valuable minerals in froth flotation industry relies on finding inexpensive and environmentally friendly reagents that selectively adsorb upon surfaces and interfaces. Computer simulations, especially when extended, provide access to detailed mechanistic information on solvent configurations and may ascertain crucial dynamical events over the adsorption process. Further, in silico throughput screening can prevent both the high cost of experiments and the related risks to the environment. Yet, a better compromise between accuracy and computational cost must be met. Machine learning (ML) simulations may ease the latter and suggest solidophilic reagents able to improve the flotation efficiency, shedding new light on discerning descriptors able to accurately capture the nature of the molecule-surface interaction. In this work, our recent advancements in modeling of new accurate mineral-water interfaces based on active learning of ab initio molecular dynamics trajectories have been introduced. The case of some habitual oxides and minerals liberated in mining industry will be taken as examples

Domaines

Chimie
Fichier sous embargo
Fichier sous embargo
0 2 20
Année Mois Jours
Avant la publication
jeudi 10 avril 2025
Fichier sous embargo
jeudi 10 avril 2025
Connectez-vous pour demander l'accès au fichier

Dates et versions

hal-04884885 , version 1 (13-01-2025)

Licence

Identifiants

Citer

David Dell'Angelo, Y. Foucaud, Josué Mesquita, Juliette Lainé, Henrique Turrer, et al.. Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper. Minerals Engineering, 2024, 218, pp.109016. ⟨10.1016/j.mineng.2024.109016⟩. ⟨hal-04884885⟩
0 Consultations
0 Téléchargements

Altmetric

Partager

More