Emerging trends of computational chemistry and molecular modeling in froth flotation: A Review

A Alizadeh Sahraei, D Azizi, AH Mokarizadeh… - ACS Engineering …, 2023 - ACS Publications
Froth flotation is the most versatile process in mineral beneficiation, extensively used to
concentrate a wide range of minerals. This process comprises mixtures of more or less …

[HTML][HTML] Hydration mechanisms of smithsonite from DFT-D calculations and MD simulations

Y Luo, L Ou, J Chen, G Zhang, Y Xia, B Zhu… - International Journal of …, 2022 - Elsevier
Investigation on the mineral− water interactions is crucial for understanding the subsequent
interfacial reactions. Currently, the hydration mechanisms of smithsonite are still obscure. In …

Mechanisms of gas-phase mercury immobilized by metal sulfides from combustion flue gas: a mini review

H Li, H Zu, Y Deng, W He, Z Yang, J Yang, S Zhao… - Energy & …, 2022 - ACS Publications
Atmospheric mercury (Hg) pollution has attracted global attention as a result of its great
harm to the ecosystem. By virtue of abundant surface Hg-philic sulfur sites, metal sulfides …

Influence of pyrite surface defects on xanthate adsorption: A density functional theory perspective

Y Miao, G Ye, B Li, H Zheng, G Zhang - Colloids and Surfaces A …, 2024 - Elsevier
Many scholars have studied the adsorption behavior of various ions and agent molecules on
pyrite surfaces based on density functional theory (DFT) calculations, however, the …

DFT and ab-initio molecular dynamics of pyrochlore surface dissolution in aqueous media–Effect of cleavage plane and surface atomic vacancies

AA Sahraei, F Larachi - Applied Surface Science, 2023 - Elsevier
Pyrochlore, as a complex oxide mineral containing the critical niobium element, offers a rich
diversity of surface chemical compositions in different cleavage directions. Hence, very little …

Electronic simulations of alanine and water coadsorption over Defect-free and Sulfur-depleted sphalerite surfaces

AA Sahraei, F Larachi - Applied Surface Science, 2022 - Elsevier
Understanding the interactions of amino acids with minerals is crucial for selecting the
peptide-based reagents of interest in environmentally friendly ore separation applications …

Water sorption on pyrochlore–Niobium hydration and calcium susceptibility to leaching unraveled by DFT simulations

F Moosakazemi, AA Sahraei, J Bouchard… - Journal of Physics and …, 2023 - Elsevier
Hydration of pyrochlore is a preponderant step during its flotation well before any other
surface-reagent interaction to take place. Water adsorption on low-index pyrochlore surfaces …

The solvent-driven impurity migration over graphene in the presence of electric field

M Alihosseini, F Khoeini, M Neek-Amal - Applied Surface Science, 2023 - Elsevier
The spontaneous migration and interconversion of oxygen functional groups over graphene
sheet have promising high-tech applications. There is a remarkable activation energy barrier …

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H2S and the FeS(001) Surface

J Liang, X Wen, S Wei, S Zheng - ACS omega, 2021 - ACS Publications
Vacancy defects are inherent point defects in materials. In this study, we investigate the role
of Fe vacancy (VFe) and S vacancy (VS) in the interaction (adsorption, dissociation, and …

Interfacial Adsorption Mechanism of Diethyldithiocarbamate in High-Sulfur Residue Flotation

H Liu, J He, T Luo, J Dai, S Cao, S Yang, C Tang… - Processes, 2023 - mdpi.com
Diethyldithiocarbamate (DDTC) is employed in the sulfide ore flotation process due to its
excellent collection performance. Herein, we investigated the interfacial adsorption behavior …