Polymer affinity with quartz (1 0 1) surface in saline solutions: A molecular dynamics study

Quezada, Gonzalo R.; Piceros, Eder; Saavedra, Jorge H.; Robles, Pedro; Jeldres, Ricardo I.

doi:10.1016/j.mineng.2022.107750

Cited by 6 publications

(7 citation statements)

References 62 publications

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“…These results are consistent with what has already been observed in a previous study that analyzed quartz surfaces [31]. Figure 2 compares these results.…”

Section: Total Polymer Interactions With the Surfacesupporting

confidence: 92%

“…The results indicate that interactions by HC atoms are frequent, as seen in previous work [31]. This group acts similarly to a charged group shielded by cations, thus allowing an attraction that is neither HB nor CB, which could be called hydrophobic due to the nature of the polymer atom that binds with the surface.…”

Section: Insight Of the Adsorptionsupporting

confidence: 72%

“…Six polymers were previously characterized in salt water [30] and subsequently analyzed for their interaction with quartz surfaces [31], a mineral with low surface charge density. The chosen polymers included the neutral polymers polyacrylamide (PAM), polyethylene oxide (PEO), and guar gum (GUAR).…”

Section: Polymersmentioning

confidence: 99%

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A Molecular Dynamics Simulation of Polymers’ Interactions with Kaolinite (010) Surfaces in Saline Solutions

et al. 2022

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The search for polymers that meet the demands of the water recovery process in mining is a contingent challenge. Both the presence of clays and saline waters can impair water recovery from tailings when conventional flocculants are used. In this work, the adsorption of polyacrylamide (PAM), hydrolyzed polyacrylamide (HPAM), poly(2-acrylamido-2-methyl-1-propane sulfonic acid) (PAMPS), polyacrylic acid (PAA), polyethylene oxide (PEO), and guar gum (GUAR) on a kaolinite surface (010) was investigated using classical molecular dynamics. The results show that the presence of sodium chloride modifies the affinities of the polymers with kaolinite (010). At low salt concentrations, the PAM and GUAR polymers generally show higher adsorption due to the formation of hydrogen bridges. However, the highest adsorptions occur in salt solutions in the presence of HPAM by cationic bridging with sodium ions as a mediator. This high affinity of HPAM is not efficient for flocculation because it re-disperses the particles, but it is promising for the design of new additives produced by grafting HPAM groups onto advanced polymers.

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“…These results are consistent with what has already been observed in a previous study that analyzed quartz surfaces [31]. Figure 2 compares these results.…”

Section: Total Polymer Interactions With the Surfacesupporting

confidence: 92%

Section: Insight Of the Adsorptionsupporting

confidence: 72%

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A Molecular Dynamics Simulation of Polymers’ Interactions with Kaolinite (010) Surfaces in Saline Solutions

et al. 2022

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“…Molecular simulations were primarily conducted using Material Studio 2019 software, with a focus on the Dmol3 module. The collector molecule was chosen to adsorb on the (101) surface of quartz, referencing the existing literature [21][22][23][24][25][26]. In the Forcite module, an extended optimized surface unit cell of 2 × 3 × 1 was established, based on the COMPASS force field, with a vacuum layer thickness of 30 Å.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Application and Mechanism of Mixed Anionic/Cationic Collectors on Reverse Flotation of Hematite

Wang,

Lu,

Han

2024

Minerals

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In order to enhance the reverse flotation effect of hematite, dodecyl trimethyl ammonium chloride (DTAC) and a mixed anionic/cationic collector of DTAC and tall oil were selected for flotation studies on quartz and hematite. Surface tension tests, FT-IR, XPS analysis, and molecular dynamics (MD) simulations were also conducted in order to investigate the interaction mechanism of the mixed collector on the quartz surface. The results revealed that, at a natural pH (approximately 7.0) and 298 K, and with a dosage of 20 mg/L for the mixed collector (mDTAC:mtall oil = 3:1) and 4 mg/L for causticized starch, the recovery rates of quartz and hematite were 94.67% and 8.69%, respectively. Compared to the use of a single DTAC, the mixed DTAC/tail oil collector enhanced the flotation effect under constant variables. Additionally, a comparison of temperature and surface tension for monomineral flotation and artificially mixed ore flotation tests showed that the mixed collector was less influenced by temperature, compared to the single DTAC, and exhibited good resistance and more effective separation of quartz and hematite at lower temperatures. The analysis of FT-IR, XPS, and MD simulations revealed that the single DTAC collector primarily adsorbed onto quartz through physical adsorption and hydrogen bonding, while the combination of tall oil and DTAC enhanced the adsorption of the collector on the quartz surface.

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“…Our own code was utilized to compute the hydrogen bond (HB) and cationic bridge (CB) interactions [56]. In the case of HB interactions, associations between electronegative groups, mediated by a hydrogen atom bonded to one of the two groups, were quantified within a distance range of 0.24 to 0.3 nm.…”

Section: Data Processingmentioning

confidence: 99%

Understanding the Behavior of Sodium Polyacrylate in Suspensions of Silica and Monovalent Salts

Quezada,

Retamal,

Jeldres

et al. 2023

Polymers

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This study investigated the interaction of monovalent cations with different sizes on quartz surfaces and the rheological impact that this causes in concentrated suspensions when subjected to the action of a rheological modifier, in this case, sodium polyacrylate (NaPA). Yield stress was determined using a rheometer with a vane-in-cup configuration to establish the relationship between shear stress and strain. Experiments were carried out in LiCl, NaCl, KCl, and CsCl solutions. The results show that the yield stress increases following the order Li < Na < K < Cs in the absence of PAA. However, the addition of NaPA significantly reduced the yield stress in all cases. This reduction was more noticeable in the LiCl and NaCl solutions than in the KCl and CsCl solutions, suggesting a more pronounced effect of PA in maker salts. We conducted molecular dynamics simulations to understand how PA interacts with dissolved salts on the quartz surface. Our results showed that Li had the highest adsorption, followed by Na, K, and Cs. As the salt concentration increased, so did the adsorption. We validated these simulation results with rheological experiments, which helped us understand the observed differences. The molecular interactions indicate that, in the lithium system, cationic bridges and the synergy between hydrogen bridges and hydrophobic bridges predominate mainly. This tendency decreases as the type of cation is changed due to the decrease in the electrical density of the cation in the following order: Li < Na < K < Cs. This reduces bridging with the quartz surface and, therefore, directly impacts the system’s rheological properties.

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Polymer affinity with quartz (1 0 1) surface in saline solutions: A molecular dynamics study

Cited by 6 publications

References 62 publications

A Molecular Dynamics Simulation of Polymers’ Interactions with Kaolinite (010) Surfaces in Saline Solutions

A Molecular Dynamics Simulation of Polymers’ Interactions with Kaolinite (010) Surfaces in Saline Solutions

Application and Mechanism of Mixed Anionic/Cationic Collectors on Reverse Flotation of Hematite

Understanding the Behavior of Sodium Polyacrylate in Suspensions of Silica and Monovalent Salts

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