Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface

Liu, Bingxin; Dai, Min; Ali, Imran; Li, Shuai; Lin, Sun; Peng, Changsheng

doi:10.1080/08927022.2021.1943385

Cited by 8 publications

(1 citation statement)

References 44 publications

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“…e element composition of different surfaces of kaolinite is different, and the interaction between different reagents and different surfaces of the kaolinite can be well understood through molecular dynamics simulation, so as to explain the difference of the flotation efficiency between reagents [16][17][18][19][20][21]. Kaolinite is widely used in clay minerals.…”

Section: Introductionmentioning

confidence: 99%

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

Chen

Hao

et al. 2022

Scientific Programming

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In coal mines, process management is related with planning and flow of coal minerals from their mining points to journey’s end. The process is dependent on the operational decisions, which should be completed during coal production. In these systems, simulation modelling is assumed a powerful tool for decision making. The simulation modelling can further be enhanced through applying artificial intelligence (AI) and machine learning (ML) methods. The communication of water with clay minerals upholds the water adsorption on the clay surface, which makes them complex systems. Therefore, evading the water absorption from the clay turns out to be a hard job. The computational trainings of clay minerals are needed to comprehend the dynamics of water distribution. Tradition of coal slurry treatment is completed by adding medicament of its mineral flocculation sedimentation. As a result of coal, slime water contains a lot of clay minerals that are rich in kaolinite versatility and it is difficult to settle. The flotation will be one of the kaolinite recycling. In this paper, clay minerals containing a variety of minerals were taken as samples, and sodium dodecyl sulfate and sodium oleate were used as collectors to explore the flotation effect through test and molecular dynamics simulation. A machine learning based intelligent decision support system is designed to improve the outputs of the simulation model. The results show that when the pH value is 8 and the amount of collector and sec-octanol are 150 g/t and 250 g/t, respectively, the flotation rate of fine mineral can reach 63.25%. According to the molecular dynamics simulation results, the addition of the collector can reduce the hydrophilicity of the kaolinite surface, and the physical adsorption of SDS only occurs on the (001) surface.

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Section: Introductionmentioning

confidence: 99%

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

Chen

Hao

et al. 2022

Scientific Programming

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Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Shao,

Peng,

Wang

et al. 2024

Asia-Pacific J Chem Eng

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The adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces was investigated by using molecular dynamics (MD) simulations, considering the factors such as ion concentration, NH4+/Mg2+ mixing ratio, and layer charge of kaolinite. The results showed that the increase in ion concentration did not affect the adsorption modes of NH4+ and Mg2+ ions but promote the increase in the adsorption capacity. The total adsorption capacities of Mg2+ and NH4+ were 3.25 × 10−6 and 2.85 × 10−6 μmol·mm−2 at the ion concentration of 1.5 mol·L−1, respectively. When NH4+ and Mg2+ were co‐adsorbed, they could inhibit the adsorption of each other at the surface of kaolinite, except that the inner‐sphere (IS) adsorption of NH4+ at aluminum hydroxyl (Al–OH) surface could be enhanced by the presence of Mg2+. Both NH4+ and Mg2+ tended to adsorb at the siloxane (Si–O) surface of kaolinite rather than Al–OH surface. When layer charge occurred in kaolinite, a small number of Mg2+ began to adsorb in the IS complexes at 1.7 and 2.3 Å above the Al and O atoms of the lattice‐substituted tetrahedra of the Si–O surface, and at 1.7 Å above the hexahedra of the Al–OH surface. However, most of NH4+ were adsorbed in IS complexes at 1.7 Å above the center of the oxygen six‐membered ring of the Si–O surface and above the hexahedron of the Al–OH surface. The adsorption capacity of Mg2+ changed little with the increase of layer charge density, while the IS and total adsorption capacity of NH4+ increased significantly.

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Adsorption of different valence metal cations on kaolinite: Results from experiments and molecular dynamics simulations

Chang

Fan

et al. 2023

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface

Cited by 8 publications

References 44 publications

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Adsorption of different valence metal cations on kaolinite: Results from experiments and molecular dynamics simulations

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Molecular insights on the influence of temperature and metal ions on the hydration of kaolinite (001) surface

Cited by 8 publications

References 44 publications

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

A Machine Learning Based Intelligent Decision Support System for Flotation Dynamics in Simulation of Clay Minerals

Adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces: Effect of the ion concentration, NH4+/Mg2+ mixing ratio, and layer charge

Adsorption of different valence metal cations on kaolinite: Results from experiments and molecular dynamics simulations

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Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge