Effects of defects and impurities on the adsorption of H2O on smithsonite (101) surfaces: Insight from DFT-D and MD

Luo, Yi; Ou, Leming; Chen, Jianhua; Zhang, Guofan; Xia, Yuqin; Zhu, Bo; Zhou, Hao

doi:10.1016/j.colsurfa.2021.127300

Cited by 23 publications

(6 citation statements)

References 78 publications

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“…Real minerals almost always contain defects in the form of impurities or vacancies in their crystal lattice or surfaces. Quantum-based molecular modeling techniques are able to describe the electronic properties of deficient mineral surfaces. − ,,,− The role of vacancies on the wettability of sphalerite depends on the type of surface vacancies (Zn or S) as demonstrated by DFT calculations integrated with the GCMC method on the (110) cleavage plane of sphalerite (Figure ). − The S (Zn) vacancy produces a hydrophobic (hydrophilic) region around the deficient site, thereby potentially changing the dominant adsorption pattern of a reagent on the surface .…”

Section: Applications Of Molecular Modeling To Froth Flotationmentioning

confidence: 99%

“…More recently, a DFT study further confirmed that the dissociative adsorption of water on the sulfur-deficient pyrite surface is less favorable . Zn-vacancies repressed water adsorption on the smithsonite surface; i.e., pure molecular adsorption on the Zn-deficient surface replaced the energetically more favorable dissociative adsorption of H 2 O on the defect-free surface.…”

Section: Applications Of Molecular Modeling To Froth Flotationmentioning

confidence: 99%

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Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

et al. 2023

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Froth flotation is the most versatile process in mineral beneficiation, extensively used to concentrate a wide range of minerals. This process comprises mixtures of more or less liberated minerals, water, air, and various chemical reagents, involving a series of intermingled multiphase physical and chemical phenomena in the aqueous environment. Today’s main challenge facing the froth flotation process is to gain atomic-level insights into the properties of its inherent phenomena governing the process performance. While it is often challenging to determine these phenomena via trial-and-error experimentations, molecular modeling approaches not only elicit a deeper understanding of froth flotation but can also assist experimental studies in saving time and budget. Thanks to the rapid development of computer science and advances in high-performance computing (HPC) infrastructures, theoretical/computational chemistry has now matured enough to successfully and gainfully apply to tackle the challenges of complex systems. In mineral processing, however, advanced applications of computational chemistry are increasingly gaining ground and demonstrating merit in addressing these challenges. Accordingly, this contribution aims to encourage mineral scientists, especially those interested in rational reagent design, to become familiarized with the necessary concepts of molecular modeling and to apply similar strategies when studying and tailoring properties at the molecular level. This review also strives to deliver the state-of-the-art integration and application of molecular modeling in froth flotation studies to assist either active researchers in this field to disclose new directions for future research or newcomers to the field to initiate innovative works.

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Section: Applications Of Molecular Modeling To Froth Flotationmentioning

confidence: 99%

Section: Applications Of Molecular Modeling To Froth Flotationmentioning

confidence: 99%

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

et al. 2023

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“…41 The van der Waals interaction between the two monolayers was corrected using the DFT-D methodology. [42][43][44] For geometric optimization and energy calculations, a 4 Â 4 Â 1 K-point grid was used in the Brillouin zone using the Monkhorst-Pack method. The plane wave cut-off energy was set to 450 eV.…”

Section: Computational Detailsmentioning

confidence: 99%

First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga₂SSe)/MoS₂(MoSSe) heterojunctions

Li,

Ren,

et al. 2023

J. Mater. Chem. C

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“…Therefore, the molecular formula of M-MMT supercell with M as cation is M x [(MgAl 3 O 8 (OH) 4 )(Si 8 O 12 )] 2 , where x = 2, M represents a univalent basic cation, x = 1, M represents a bivalent basic cation. Lavikainen et al [74] designs the model by calculating the position of magnesium replacement in the octahedral layered structure. The addition of the first magnesium substitution was chosen arbitrarily, and the second substitution was selected at different positions.…”

Section: As Shown In Figurementioning

confidence: 99%

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

Min¹,

Wang²,

Liu³

et al. 2022

Miner Miner Mater

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Clay minerals, which are prevalent gangue minerals, are found in tailings and beneficiation effluent after the extraction of valuable minerals. The surface of clay mineral particles is easy to hydrate, which makes it the main factor restricting tailings separation and wastewater treatment. However, the microscopic mechanism of clay mineral particle surface hydration is not yet systematic. In recent years, with the development of molecular simulation theory and the improvement of computational efficiency, density functional theory (DFT) and molecular dynamics (MD) have gradually become a powerful tool for studying the surface hydration of clay mineral particles, which provides new insight into the interaction between the crystal structures of clay minerals and the interfacial interaction in surface hydration of clay mineral particles at the molecular or atomic levels. This article first reviews the basic theory of DFT and MD, then reviews the research progress on clay mineral surface hydration. From the perspective of molecular simulation, a comprehensive discussion of the clay mineral phase structure, the establishment of the supercell surface model, the clay-water interface interaction and the limitations of molecular simulation was conducted. Water molecules can adsorb with different mineral surfaces in slime water through hydrogen bond, which is the basis of surface hydration mechanism. The hydration layer is composed of three water layers with different densities, with a thickness of about 8-10 Å. Water and ions form hydrate cations, which are adsorbed on the surface of clay minerals, change the structure of water layer on the surface of minerals. This article ends with a brief discussion of conclusions and perspectives.

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Effects of defects and impurities on the adsorption of H2O on smithsonite (101) surfaces: Insight from DFT-D and MD

Cited by 23 publications

References 78 publications

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga₂SSe)/MoS₂(MoSSe) heterojunctions

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

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Effects of defects and impurities on the adsorption of H2O on smithsonite (101) surfaces: Insight from DFT-D and MD

Cited by 23 publications

References 78 publications

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review

First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga2SSe)/MoS2(MoSSe) heterojunctions

Molecular simulation in surface hydration of clay minerals: a review of theory and applications

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First principles calculations of the electronic configuration and photocatalytic performance of GaSe(Ga₂SSe)/MoS₂(MoSSe) heterojunctions