Mechanism Associated with Kaolinite Intercalation with Urea: Combination of Infrared Spectroscopy and Molecular Dynamics Simulation Studies

Zhang, Shuai; Liu, Qinfu; Gao, Feng; Li, Xiaoguang; Liu, Cun; Li, Hui; Boyd, Stephen A.; Johnston, Cliff T.; Teppen, Brian J.

doi:10.1021/acs.jpcc.6b10533

Cited by 41 publications

(33 citation statements)

References 51 publications

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“…The enthalpic energy gain through the interactions of intercalated molecules with kaolinite interlayer surfaces plays a considerable role in the intercalation process (Zhang et al, 2017a; Zhang et al, 2017b). Quantifying the enthalpy contribution to the intercalation process can help to understand the driving force that induces the intercalation of guest molecules in kaolinite interlayer.…”

Section: Resultsmentioning

confidence: 99%

“…The free energies involved in transferring DMSO molecule in kaolinite interlayer and the DMSO solution were calculated using the adaptive biasing force (ABF) method. In order to evaluate the enthalpic energy gain through the interactions of guest molecules with kaolinite interlayer surfaces that induces the penetration of guest molecules into kaolinite interlayer (Zhang et al, 2017b), the models of kaolinite interlayer surfaces-DMSO molecules including silica tetrahedral surface-DMSO and alumina octahedral surface-DMSO models were also constructed. For constructing such models, an amorphous slab containing DMSO molecules with the same size of kaolinite supercell in x - and y -axis was created.…”

Section: Models and Simulation Methodsmentioning

confidence: 99%

“…The interaction energies were calculated as a difference between the energies of octahedral/tetrahedral surfaces-DMSO systems and the sum of energies of the isolated octahedral/tetrahedral surfaces and the isolated DMSO molecules using the Eq. (1) (Wang et al, 2014; Zhang et al, 2017b) Einteraction=Eitalicsurface+italicDMSO−false(Esurface+EDMSOfalse)…”

Section: Models and Simulation Methodsmentioning

confidence: 99%

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Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Zhang

Liu

Cheng

et al. 2018

Applied Clay Science

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Intercalation is the promising strategy to expand the interlayer region of kaolinite for their further applications. Herein, the adaptive biasing force (ABF) accelerated molecular dynamics simulations were performed to calculate the free energies involved in the kaolinite intercalation by dimethyl sulfoxide (DMSO). Additionally, the classical all atom molecular dynamics simulations were carried out to calculate the interfacial interactions between kaolinite interlayer surfaces and DMSO with the aim at exploring the underlying force that drives the DMSO to enter the interlayer space. The results showed that the favorable interaction of DMSO with both kaolinite interlayer octahedral surface and tetrahedral surface can help in introducing DMSO enter kaolinite interlayer. The hydroxyl groups on octahedral surface functioned as H-donors attracting the S=O groups of DMSO through hydrogen bonding interaction. The tetrahedral surface featuring hydrophobic property attracted the methyl groups of DMSO through hydrophobic interaction. The results provided a detailed picture of the energetics and interlayer structure of kaolinite-DMSO intercalate.

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Section: Resultsmentioning

confidence: 99%

Section: Models and Simulation Methodsmentioning

confidence: 99%

Section: Models and Simulation Methodsmentioning

confidence: 99%

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Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Zhang

Liu

Cheng

et al. 2018

Applied Clay Science

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“…31 The INTERFACE force field 32 developed specifically for clays, silicates, metal oxides, and other inorganic minerals was used to describe the kaolinite, and OPLS-AA force field 33 for surfactants and methanol. The compatibility of the two force fields and their applicability for inorganic–organic interfaces have been validated in refs 32 , 34 , and 35 . The water molecules were described using the simple point charge (SPC) water model.…”

Section: Simulation Methodsmentioning

confidence: 99%

Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups

et al. 2017

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Intercalation and surface modification of clays with surfactants are the essential process to tailor the clays’ surface chemistry for their extended applications. A full understanding of the interaction mechanism of surfactants with clay surfaces is crucial to engineer clay surfaces for meeting a particular requirement of industrial applications. In this study, the thermodynamic mechanism involved in the intercalation and surface modification of methanol preintercalated kaolinite by three representative alkane surfactants with different head groups, dodecylamine, cetyltrimethylammonium chloride (CTAC), and sodium stearate, were investigated using the adaptive biasing force accelerated molecular dynamics simulations. In addition, the interaction energies of surfactants with an interlayer environment (alumina surface, siloxane surface, and interlayer methanol) of methanol preintercalated kaolinite were also calculated. It was found that the intercalation free energy of CTAC with a cationic head group was relatively larger than that of stearate with an anionic head group and dodecylamine with a neutral head group. The attractive electrostatic and van der Waals interactions of surfactants with an interlayer environment contributed to the intercalation and surface modification process with the electrostatic force playing the significant role. This study revealed the underlying mechanism involved in the intercalation and surface modification process of methanol preintercalated kaolinite by surfactants, which can help in further design of kaolinite-based organic clays with desired properties for specific applications.

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“…State density is always used for the visual analysis of electronic structure, and the adsorption process, variation of electron orbits could also be differentiated by density of states (DOS) and partial density of states (PDOS) [23,26,34].…”

Section: Calculation Of State Densitymentioning

confidence: 99%

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

Huang¹,

Lei²,

He³

et al. 2021

Preprint

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Coal-series kaolin is an associated mineral resource in coal mining process, often contains organic components and other discoloring impurities, which may lower the quality and limit the industrial application. However, the occurrence, stability of organic component and how they affect the surface physical and chemical properties of coal-series kaolin is known little. In this article, several representative organic components have been enrolled for analyzing the interactions with different minerals of the coal-series kaolin. Results shows that the unsaturated double bonds may be easier to adsorb with kaolinite, and the energy on C20H40 is the least among all the compositions. Among the different crystal planes of kaolinite, the (001) surface may possess higher adsorption characteristic on the organic molecules, which may be consistent with the crystal face index of the kaolinite. While the adsorption energy between the organic molecules and the impurities in coal-series kaolin was positive all the time, suggesting that the organic matter could only adsorb with kaolinite compared with the impurities such as pyrite, quartz and anatase. Calculations of state density also showed that the displacement of the energy band for kaolinite may shift to the lower state after adsorbed with different organic matter, also a rearrangement and significant increase of peak values for the state density may occur after adsorption. This study aims to provide a theoretical basis for the occurrence state and stability differences of different organic matters on the coal-series kaolin, also further solve the long-term problems of restricting the whiteness and comprehensive utilization of coal-series kaolin resources.

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Mechanism Associated with Kaolinite Intercalation with Urea: Combination of Infrared Spectroscopy and Molecular Dynamics Simulation Studies

Cited by 41 publications

References 51 publications

Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

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