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Article

Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics

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Water Research Center for Agriculture and Mining (CRHIAM), Concepción 4030000, Chile
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Faculty of Engineering and Architecture, Universidad Arturo Prat, Iquique 1100000, Chile
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Escuela de Ingeniería Química, Pontificia Universidad Católica de Valparaíso, Valparaíso 2340000, Chile
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Escuela de Ingeniería Civil en Minas, Facultad de Ingeniería, Universidad de Talca, Curicó 3340000, Chile
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Departamento de Ingeniería Metalúrgica y Minas, Universidad Católica del Norte, Antofagasta 1270709, Chile
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Departamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Antofagasta 1240000, Chile
*
Authors to whom correspondence should be addressed.
Academic Editor: Felix A. Lopez
Metals 2021, 11(6), 987; https://doi.org/10.3390/met11060987
Received: 24 May 2021 / Revised: 5 June 2021 / Accepted: 10 June 2021 / Published: 21 June 2021
(This article belongs to the Special Issue Flotation and Leaching Processes in Metallurgy)
Molecular dynamic simulations of polyacrylic acid polyelectrolyte (PAA) analyzed its interaction with the main minerals that make up characteristic tailings of the mining industry, in this case, quartz, kaolinite, and montmorillonite. The simulations were carried out with the package Gromacs 2020.3. The interaction potentials used were General AMBER Force Field (GAFF) for PAA and CLAYFF-MOH for mineral surfaces. The SPC/E model described water molecules and Lennard-Jones 12-6 parameters adjusted for SPC/E model were used for Na+ and Cl ions. The studied systems were carried out at pH 7, obtaining stable adsorption between the PAA and the studied surfaces. Interestingly, the strongest adsorptions were for montmorillonite at both low and high salt concentrations. The effect of salinity differs according to the system, finding that it impairs the absorption of the polymer on montmorillonite surfaces. However, a saline medium favors the interaction with quartz and kaolinite. This is explained because montmorillonite has a lower surface charge density and a greater capacity to adsorb ions. This facilitated the adsorption of PAA. It was possible to identify that the main interaction by which the polymer is adsorbed is through the hydroxyl of the mineral surface and the COONa+ complexes. Molecular dynamics allows us to advance in the understanding of interactions that define the behavior of this promising reagent as an alternative for sustainable treatment of complex tailings in highly saline environments. View Full-Text
Keywords: polyacrylic acid; clays; adsorption; molecular dynamic simulation; saline environment polyacrylic acid; clays; adsorption; molecular dynamic simulation; saline environment
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MDPI and ACS Style

Quezada, G.R.; Piceros, E.; Robles, P.; Moraga, C.; Gálvez, E.; Nieto, S.; Jeldres, R.I. Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics. Metals 2021, 11, 987. https://doi.org/10.3390/met11060987

AMA Style

Quezada GR, Piceros E, Robles P, Moraga C, Gálvez E, Nieto S, Jeldres RI. Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics. Metals. 2021; 11(6):987. https://doi.org/10.3390/met11060987

Chicago/Turabian Style

Quezada, Gonzalo R., Eder Piceros, Pedro Robles, Carlos Moraga, Edelmira Gálvez, Steven Nieto, and Ricardo I. Jeldres 2021. "Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics" Metals 11, no. 6: 987. https://doi.org/10.3390/met11060987

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