Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite

Nan, Nan; Zhu, Yimin; Han, Yuexin; Liu, Jie

doi:10.3390/min9050278

Cited by 9 publications

(5 citation statements)

References 31 publications

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“…Based on DFT and AIMD calculations and diffuse reflectance infrared Fourier-transform (DRIFT) measurements, Foucaud et al 172,173 examined the adsorption conformations of carboxylate collectors on the fluorite surface. The results indicate that the adsorption of the carboxylate anion takes place through monodentate or bidentate covalent bonds with the fluorite or fluorapatite 174 surface, while the sodium carboxylate counterion plays a role in the adsorption sequence of the collector. These studies demonstrate the power of molecular modeling when combined with experimental analysis to facilitate material characterization and improve the interpretation of experimental observations, ultimately leading to a more complete understanding of the phenomena under study.…”

Section: Principle Features Of Interactionsmentioning

confidence: 98%

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: Principle Features Of Interactionsmentioning

confidence: 98%

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

et al. 2023

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“…However, the aliphatic chain length does not affect the adsorption mechanisms, which are mainly led by the anionic/polar carboxylic group (Foucaud et al, 2018). Many researchers have revealed the adsorption and bonding mechanism of reagents on the mineral surface by analyzing the DOS (Nan et al, 2019;Tang et al, 2021). Fig.…”

Section: Computational Modelsmentioning

confidence: 99%

DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface

Du¹,

Li²,

Zhang³

2023

Physicochem. Probl. Miner. Process.

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The adsorption of fatty acid, kerosene and fatty acid-kerosene on fluorapatite (001) surface were investigated by density functional theory (DFT) calculations. The results showed that the single fatty acid could form stable chemisorption on fluorapatite (001) surface by the O of fatty acids bonding with Ca1 site. The single kerosene could not be stably adsorbed on fluorapatite (001) surface because the H of kerosene did not form hydrogen bond with the O of PO43- on (001) surface (Osurf). For the coadsorption conformation, the chemisorption of fatty acid-kerosene on fluorapatite (001) surface was contributed by the interaction between O of fatty acids and Ca1, the H of kerosene did not bond with the Osurf, but the carbon chain length of kerosene has a large influence on the coadsorption. Compared with the coadsorption of fatty acid-decane, the adsorption of butyric acid-tetradecane and octanoic acid-tetradecane on fluorapatite (001) surface have greater adsorption energies and overlapping region of DOS between O 2p and Ca 4d, indicating that there is a synergistic effect between fatty acid and tetradecane. Meanwhile, the collaborative effects exist between the molecules of fatty acids. The interpenetrating adsorption of fatty acid and kerosene on the fluorapatite surface could improve the adsorption strength and density. The flotation test further confirmed that the single kerosene could not collect fluorapatite, but it could be collected by the single fatty acid. Besides, the synergistic effect between fatty acid and kerosene could increase the flotation recovery of fluorapatite.

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“…It was determined that methyl laurate is a more successful collector to improve the hydrophobicity of the modified coal surface because the water molecule mobility in methyl laurate was greater than in dodecane. Finally, Nan et al [10], using the DFT calculation, studied a flotation collector, N-(carboxymethyl)-N-tetradecylglycine (NCNT), in order to understand the adsorption ability of the collector on a fluorapatite (001) surface. They confirmed that the NCNT collector could be used in the fluorapatite flotation process.…”

Section: Collector/depressor Adsorption On Different Mineral Surfacesmentioning

confidence: 99%

Trends in Modeling, Design, and Optimization of Multiphase Systems in Minerals Processing

2019

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Multiphase systems are important in minerals processing, and usually include solid–solid and solid–fluid systems, such as in wet grinding, flotation, dewatering, and magnetic separation, among several other unit operations. In this paper, the current trends in the process system engineering tasks of modeling, design, and optimization in multiphase systems, are analyzed. Different scales of size and time are included, and therefore, the analysis includes modeling at the molecular level (molecular dynamic modeling) and unit operation level (e.g., computational fluid dynamic, CFD), and the application of optimization for the design of a plant. New strategies for the modeling, design, and optimization of multiphase systems are also included, with a strong focus on the application of artificial intelligence (AI) and the combination of experimentation and modeling with response surface methodology (RSM). The integration of different modeling techniques such as CFD with discrete element simulation (DEM) and response surface methodology (RSM) with artificial neural networks (ANN) is included. The paper finishes with tools to study the uncertainty, both epistemic and stochastic, based on uncertainty and global sensitivity analyses, which is present in all mineral processing operations. It is shown that all of these areas are very active and can help in the understanding, operation, design, and optimization of mineral processing that involves multiphase systems. Future needs, such as meso-scale modeling, are highlighted.

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Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite

Cited by 9 publications

References 31 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

DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface

Trends in Modeling, Design, and Optimization of Multiphase Systems in Minerals Processing

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