Abstract
Molecular dynamics of the interaction between four metal oxides (ZnO, Fe2O3, Al2O3, and CaO) present in zinc-bearing dust sludge and choline chloride (ChCl)-malonic acid (MA)(1:2) was studied in this work using Materials Studio software. The interaction mechanism was revealed by analyzing the interaction energy and radial distribution function from the perspective of quantum mechanics, and the simulation results were verified by single factor leaching experiments. The calculation results show that the complete cleavage surface of the four metal oxides is the (001) surface, and ChCl-2MA forms a stable structure with multiple intermolecular hydrogen bonds centered on the chlorine atom. The dynamic simulation of the interaction model shows that strength of interaction between ChCl-2MA and the four metal oxides follows the order: ZnO > Fe2O3 > Al2O3 > CaO. ChCl-2MA mainly interacts with ZnO by chemical adsorption, while ChCl-2MA mainly interacts with Fe2O3, Al2O3, and CaO by physical adsorption. The radial distribution function shows that Cl in ChCl-2MA and C=O in MA form chemical bonds with Zn in ZnO, and the choline cation (Ch+) forms C-H···O with ZnO. Among these bonds, the Cl-Zn bond energy is stronger. During the interaction between ChCl-2MA and Fe2O3 and Al2O3, O-H···O and C-H···O are formed and interact with CaO by van der Waals force. Single factor leaching experiments show that, under the same leaching conditions, the leaching rate of ZnO by ChCl-2MA is greater than 90%, while the leaching rate of Fe2O3, Al2O3, and CaO is about 10%. These results indicate good selectivity of ChCl-2MA for ZnO in the zinc-bearing dust sludge. The above conclusions have important theoretical significance and provide an in-depth understanding of the leaching mechanisms of zinc-bearing dust sludge in deep eutectic solvents.
Highlights
Zinc is an important strategic base material, which is often used in alloy production, medical industry, chemical industry, high-tech applications, and certain other fields
With the rapid economic development and social progress, the demand for crude steel has increased significantly, and a large amount of zinc-bearing dust sludge is produced in the production of crude steel [2]
The four metal oxides (ZnO, Fe2O3, Al2O3, and CaO) and choline chloride (ChCl)-2MA were subjected to molecular dynamics simulation, followed by experimental verification of the proposed model
Summary
Zinc is an important strategic base material, which is often used in alloy production, medical industry, chemical industry, high-tech applications, and certain other fields. Deep eutectic solvents have been introduced as novel solvents in the field of wet zinc extraction technology These solvents can be used to leach zinc-bearing dust sludge and are gradually replacing the traditional acid leaching and ammonia leaching processes. Lei [14] used choline chloride-urea (ChCl-urea) as deep eutectic solvent and added 0.1 mol/L ammonia triacetic acid to leach up to 87% of zinc in the zinc-bearing dust sludge. Choline-based deep eutectic solvents have demonstrated good progress in the leaching of zinc-bearing dust sludge, the molecular analysis of the interaction mechanism between the four metal oxides and a 1:2-mixture of choline chloride and malonic acid (ChCl-2MA) has not yet been reported. The four metal oxides (ZnO, Fe2O3, Al2O3, and CaO) and ChCl-2MA were subjected to molecular dynamics simulation, followed by experimental verification of the proposed model
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