Molecular Dynamics Study on the Leaching of Zinc-Bearing Dust Sludge by Choline Chloride-Malonic Acid

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.

Molecular Dynamics Calculation of the Coordination Behavior of Yb (III) in Sodium Carbonate Solution

“…Figure 3 shows, in the YbCl aqueous solution in model a, that there are 9.0 H O molecules coordinated with Yb (III) in the first shell [35]. In addition, the coordination mode of H O molecules to cations is that the O atoms interact with the central atom or ion [36], which is a generally accepted notion. From Figure 3, it can also be observed that the RDF intensity of Cl to Yb is zero, and the coordination behavior between Yb and Cl did not occur.…”

Synthesis of biofuel precursors from benzaldehyde and cyclopentanone via aldehyde–ketone condensation in a deep eutectic solvent system

“…38 Compared to DES ChCl/Fa, the catalytic system ChCl/Fa-SnCl 4 was found to be a more robust structure with TE, DE and ZPVE of −9048.69 Ha, −56.73 kcal mol −1 and 149.23 kcal mol −1 , respectively due to the feasible interaction structures among the ChCl, Fa and SnCl 4 , which were primarily formed by coordination bonds, electrostatic interactions and Hbonds. 38,39 A charge transfer was conducted from chloride ion (Cl − ) to choline ion (Ch + ) in DES and tin ion (Sn 4+ ) in SnCl 4 . 38 The coupling Cl − in ChCl and H + in Fa was capable of forming a strong H-bond (H/Cl) similar to hydrogen chloride.…”