Quantum chemical calculations and molecular dynamics simulations of amine collector adsorption on quartz (0 0 1) surface in the aqueous solution

Liu, An; Fan, Jinchuan; Fan, Minguang

doi:10.1016/j.minpro.2014.11.001

Cited by 75 publications

(20 citation statements)

References 37 publications

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“…6 Decreased toughness and weldability [4] S (%) ≤0.50 ≤0. 30 Increased brittleness of steel and decreased weldability and corrosion resistance [5] P (%) ≤0.10 ≤0.10 Increased hardness and brittleness and decreased ductility [6] Al (%) ≤1.1 ≤0.8 Decreased creep resistance [7] The amount of high grade and easy-to-process iron ores are in continual decline and beneficiation of iron ores is in increasing demand. A challenge is to upgrade the low-grade iron ores with complex mineralogy and fine grain size, which require the beneficiation to be carried out at fine or ultrafine size fractions [8].…”

Section: Elements Magnetite Concentrate Hematite Concentrate Detrimenmentioning

confidence: 99%

“…At pHs 11-12, the oleate ions cannot, however, directly adsorb onto the quartz surface. At this pH range, the quartz surface is negatively charged [30], so the adsorption of oleate ions on the quartz surface would be resisted by the electrostatic repulsion. The quartz needs to be firstly activated by adsorption of multivalent ions to reverse its surface charge from negative to positive.…”

Section: Anionic Collectorsmentioning

confidence: 99%

“…The zeta potential of quartz in aqueous solution is pH-dependent. Quartz hydrolyses in aqueous solution to form hydroxyl at the surface [30]. The surface hydroxylation achieves a maximum at the isoelectric point (IEP) [46], a pH value at which the net charge at the surface is zero.…”

Section: Cationic Collectorsmentioning

confidence: 99%

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Collecting Agent–Mineral Interactions in the Reverse Flotation of Iron Ore: A Brief Review

et al. 2020

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Froth flotation has been widely used in upgrading iron ores. Iron ore flotation can be performed in two technical routes: direct flotation of iron oxides and reverse flotation of gangue minerals with depression of iron oxides. Nowadays, reverse flotation is the most commonly used route in iron ore flotation. This review is focused on the reverse flotation of iron ores, consisting of reverse cationic flotation and reverse anionic flotation. It covers different types of collecting agents used in reverse iron ore flotation, the surface characteristics of minerals commonly present in iron ores (e.g., iron oxides, quartz, alumina-bearing minerals, phosphorus-bearing minerals, iron-bearing carbonates, and iron-bearing silicates), and the adsorption mechanisms of the collecting agents at the mineral surface. The implications of collecting agent–mineral interactions for improving iron ore flotation are discussed.

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Section: Elements Magnetite Concentrate Hematite Concentrate Detrimenmentioning

confidence: 99%

Section: Anionic Collectorsmentioning

confidence: 99%

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Collecting Agent–Mineral Interactions in the Reverse Flotation of Iron Ore: A Brief Review

et al. 2020

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“…In recent years, with the rapid developments of theoretical and computational chemistry, more effective methods can be adopted to visually investigate the interaction mechanisms between reagents and minerals at a microscopic level. Density functional theory (DFT) calculation is a kind of simulation method whose application in mineral processing is relatively mature [12,23] and it has great potential to provide novel and microcosmic insights into the flotation process [24,25] which cannot be obtained in conventional experimental studies. For example, Zhu et al [12] intensively studied the interaction mechanism between collector α-Bromolauric acid and Ca 2+ -activated quartz (101) surface, and concluded that the essence of activation and flotation of quartz was that Ca(OH) + ions served as a bridge between the collector and the mineral surface.…”

Section: Introductionmentioning

confidence: 99%

Novel Insights into the Hydroxylation Behaviors of α-Quartz (101) Surface and its Effects on the Adsorption of Sodium Oleate

Zhang

Hu$^{

et al. 2019

Minerals

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A scientific and rigorous study on the adsorption behavior and molecular mechanism of collector sodium oleate (NaOL) on a Ca2+-activated hydroxylated α-quartz surface was performed through experiments and density functional theory (DFT) simulations. The rarely reported hydroxylation behaviors of water molecules on the α-quartz (101) surface were first innovatively and systematically studied by DFT calculations. Both experimental and computational results consistently demonstrated that the adsorbed calcium species onto the hydroxylated structure can significantly enhance the adsorption of oleate ions, resulting in a higher quartz recovery. The calculated adsorption energies confirmed that the adsorbed hydrated Ca2+ in the form of Ca(H2O)3(OH)+ can greatly promote the adsorption of OL− on hydroxylated quartz (101). In addition, Mulliken population analysis together with electron density difference analysis intuitively illustrated the process of electron transfer and the Ca-bridge phenomenon between the hydroxylated surface and OL− ions. This work may offer new insights into the interaction mechanisms existing among oxidized minerals, aqueous medium, and flotation reagents.

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“…Yan et al (2016) simulated the interactions between PVA and poly(methyl methacrylate) (PMMA) on α-quartz surface by MD. Liu et al (2015) studied the adsorption of DDA, ether amine, and AC1210 on α-quartz at different acidity and alkalinity by a universal force field (UFF) in MD simulations. MD simulation has been used in the design of composite molecular sieve materials.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Implantation of b-Oriented ZSM-5 Film Modified α-Quartz Substrate Surface With Different Modifiers

Meng

Chu

et al. 2019

Front. Chem.

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In this study, we investigated the structure–absorption relationship of common surface modifiers of chitosan (CTS), polyvinyl acetate (PVA), and titanium dioxide (TiO2) with α-quartz surface using molecular dynamics simulation. And the orientations and combinations derived from structures between modified α-quartz and ZSM-5 crystallites were also investigated. The results show that PVA is a non-linear organic macromolecule with a large amount of hydroxyl groups on its surface, which easily adhere to the surface of the substrate and agglomerate. CTS is a straight-chain structure containing a large number of hydroxyl and amino groups, which easily accumulate and spread on the surface of the substrate. TiO2 not only forms hydrogen bonds and complexes with the substrate but also interacts with each other to form a dense modifier layer. We observed that a large number of stable Ti–O–Si chemical bonds formed between the modified layer of inorganic small-molecule TiO2 and the surface of α-quartz, which compacted and stabilized the attached ZSM-5 film. Moreover, the orientation angle of the ZSM-5 nanocrystalline nucleus on the modified α-quartz was computed, which confirmed that the b-axis orientation of the ZSM-5 nanocrystalline nucleus was the highest on the surface of the substrate modified by TiO2. We discussed the influence of the modified temperature of modifiers in the constructed materials, and we have observed the adsorption state differences of TiO2 at different modified temperatures. We also discussed the catalytic properties of the materials prepared by the corresponding methods in conversion of methanol-to-aromatics (MTA) reaction. These results agree with our previous experimental data. By employing molecular dynamics simulation, we have obtained more precise conclusive information of the b-oriented growth of ZSM-5 crystallites, which highly depends on the surface modifiers.

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Quantum chemical calculations and molecular dynamics simulations of amine collector adsorption on quartz (0 0 1) surface in the aqueous solution

Cited by 75 publications

References 37 publications

Collecting Agent–Mineral Interactions in the Reverse Flotation of Iron Ore: A Brief Review

Collecting Agent–Mineral Interactions in the Reverse Flotation of Iron Ore: A Brief Review

Novel Insights into the Hydroxylation Behaviors of α-Quartz (101) Surface and its Effects on the Adsorption of Sodium Oleate

Molecular Dynamics Simulation of the Implantation of b-Oriented ZSM-5 Film Modified α-Quartz Substrate Surface With Different Modifiers

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