Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics
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....
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| Format: | Article |
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MDPI AG
2021-06-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/11/6/987 |
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| author | Gonzalo R. Quezada Eder Piceros Pedro Robles Carlos Moraga Edelmira Gálvez Steven Nieto Ricardo I. Jeldres |
| author_facet | Gonzalo R. Quezada Eder Piceros Pedro Robles Carlos Moraga Edelmira Gálvez Steven Nieto Ricardo I. Jeldres |
| author_sort | Gonzalo R. Quezada |
| collection | DOAJ |
| description | 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<sup>+</sup> and Cl<sup>−</sup> 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 COO<sup>−</sup>Na<sup>+</sup> 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. |
| first_indexed | 2024-03-10T10:14:08Z |
| format | Article |
| id | doaj.art-e1583b337d1a4de8aeaad1b0a3d85145 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T10:14:08Z |
| publishDate | 2021-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-e1583b337d1a4de8aeaad1b0a3d851452023-11-22T00:58:46ZengMDPI AGMetals2075-47012021-06-0111698710.3390/met11060987Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular DynamicsGonzalo R. Quezada0Eder Piceros1Pedro Robles2Carlos Moraga3Edelmira Gálvez4Steven Nieto5Ricardo I. Jeldres6Water Research Center for Agriculture and Mining (CRHIAM), Concepción 4030000, ChileFaculty of Engineering and Architecture, Universidad Arturo Prat, Iquique 1100000, ChileEscuela de Ingeniería Química, Pontificia Universidad Católica de Valparaíso, Valparaíso 2340000, ChileEscuela de Ingeniería Civil en Minas, Facultad de Ingeniería, Universidad de Talca, Curicó 3340000, ChileDepartamento de Ingeniería Metalúrgica y Minas, Universidad Católica del Norte, Antofagasta 1270709, ChileDepartamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Antofagasta 1240000, ChileDepartamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Antofagasta 1240000, ChileMolecular 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<sup>+</sup> and Cl<sup>−</sup> 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 COO<sup>−</sup>Na<sup>+</sup> 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.https://www.mdpi.com/2075-4701/11/6/987polyacrylic acidclaysadsorptionmolecular dynamic simulationsaline environment |
| spellingShingle | Gonzalo R. Quezada Eder Piceros Pedro Robles Carlos Moraga Edelmira Gálvez Steven Nieto Ricardo I. Jeldres Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics Metals polyacrylic acid clays adsorption molecular dynamic simulation saline environment |
| title | Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics |
| title_full | Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics |
| title_fullStr | Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics |
| title_full_unstemmed | Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics |
| title_short | Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics |
| title_sort | polyacrylic acid to improve flotation tailings management understanding the chemical interactions through molecular dynamics |
| topic | polyacrylic acid clays adsorption molecular dynamic simulation saline environment |
| url | https://www.mdpi.com/2075-4701/11/6/987 |
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