DFT study of the adsorption of 3-chloro-2-hydroxypropyl trimethylammonium chloride on montmorillonite surfaces in solution

Yang, Zongyi; Liu, Wenli; Zhang, He; Jiang, Xinli; Min, Fanfei

doi:10.1016/j.apsusc.2017.12.011

Cited by 29 publications

(6 citation statements)

References 39 publications

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“…The strengths of the interactions between the adsorbates (water molecules) and the adsorbent (pyrite surface) were expressed by the adsorption energy (E ads ) in the paper [24,25,26,27], defined as:E ads = E X/slab − nE X − E slab , where E ads is the adsorption energy and X is the carbon atoms or water molecules. n is the number of carbon atoms or water molecules.…”

Section: Calculation Methods and Modelmentioning

confidence: 99%

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Peng

Liu

2019

Molecules

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To investigate the effect of carbon defects on the hydrophilicity of the whole surface of the coal pyrite, the adsorption of the single H2O molecule at different sites of the coal pyrite surface was studied with the DFT calculation. It was found that, like the ideal pyrite, the single H2O molecule can stably adsorb at the doping-position, the ortho-position and the meta-position of the coal pyrite. The covalent bond and anti-bond were formed between O (water molecule) and Fe (the coal pyrite) through the Fe 3d orbital and O 2p orbital. Meanwhile, the S–H bond was replaced by the C–H bond. But away from the carbon defect centre, the adsorption of the single H2O molecule increased gradually and the Fe–O covalent bond strength between the single H2O molecule and the pyrite strengthened, which eventually became close to that of the undoped coal pyrite surface.

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Section: Calculation Methods and Modelmentioning

confidence: 99%

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Peng

Liu

2019

Molecules

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“…The iteration routine for minimizing the total energy of electronic system at each step of varying atomic positions continued until an accuracy of 10 −6 eV per atom is achieved; its stability is ensured by mixing the electron density of a series of the last iterations using the conditionally conjugate gradient method with a participation coefficient of 0.5 (Pulay scheme). 56 The contribution of non-covalent forces, such as hydrogen bonds and van der Waals interactions, which are critical in describing the adsorption of molecules on the mineral surface, 57,58 is taken into account in the framework of the hybrid semi-empirical solution as damped atom-pairwise dispersion corrections of the form C 6 R −6 in the DFT formalism according to the Grimme scheme (DFT-D2 correction). 59 …”

Section: Computational Detailsmentioning

confidence: 99%

Atomic-level understanding of interface interactions in a halloysite nanotubes–PLA nanocomposite

et al. 2019

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To understand the nature of the bonding mechanism between poly(lactic acid) (PLA) and halloysite nanotubes (HNT), a first-principles DFT study was performed on the adsorption behavior of the PLA monomer, lactic acid (LA), on the outer, inner, and edge surfaces of the HNT. The role of LA functional groups, and its orientation behavior in the formation of bonds with HNT are systematically studied.Analysis of the adsorption energy, total and partial electron density of states (DOS), electric charge transfer between LA atoms and HNT mineral surfaces shows that van der Waals attraction governs their interaction. The calculations of the most stable adsorption configurations of LA show that the predominant number of hydrogen bonds is determined by the activity of the carboxyl functional group of LA on the hydroxylated surfaces of HNT. The important role of the -OH surface groups in the mechanism of lactic acid binding has been established; their absence on the external siloxane surface significantly reduces the LA affinity for HNT. The binding energy of lactic acid on the hydroxylated internal and edge surfaces of the HNT is much higher (by about 275%) than on the external siloxane surface. Mulliken population analysis showed that the formation of a hydrogen bond with the LA atomic groups leads to a more significant redistribution of charge on the inner and edge surfaces of the HNT in comparison with its outer surface. Van der Waals attraction between the LA and HNTs, as well as hydrogen bonds, is responsible for the formation of the bonding mechanism in halloysite nanotubes-PLA nanocomposite. Our results are in accord with available literature.

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“…The original unit cells were expanded (2 × 1 × 1) and then cut along the surface of (001) to form (001) surfaces with and without Na (Na-001 surface and None-001 surface). A vacuum layer (20 Å) was added to the MMT surface to avoid interaction between the surface and the bottom layer . MMT and its (001) surface-optimized model are shown in Figure a.…”

Section: Simulation Calculation Methodsmentioning

confidence: 99%

Effect of PAM on Surface Hydrophobicity of Montmorillonite and Difference of Interface Adsorption: An Experimental and Simulation Study

Yan,

Meng,

Ammami

et al. 2024

ACS Omega

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How to realize efficient treatment of coal slime generated by a coal washing operation is an urgent problem to be solved in this industry. The presence of clay minerals, especially highly hydrophilic montmorillonite (MMT), is the key to the poor treatment effect of coal slime. Polyacrylamide (PAM) is very popular as a polymer agent to improve the treatment of coal slime. However, when it is used to treat coal slime with a high content of MMT, the selection of PAM type and the mechanism of action are still lacking. In this study, the effects of different types of PAM on the treatment of coal slime water containing MMT are considered by sedimentation and press filtration tests. The interaction mechanism of PAM on the MMT surface is studied by using ζ-potential, Brunauer–Emmett–Teller (BET) analysis, low-field nuclear magnetic resonance, density functional theory (DFT), and molecular dynamics (MD) simulations. The results show that the three PAM can improve the sedimentation and filtration effect of coal slime water, and the performance is CPAM > NPAM > APAM. The ζ-potential of the MMT (001) surface increases under the action of three PAM, and the effect of CPAM is the most significant. The adsorption of PAM on the MMT (001) surface has the ability to neutralize the surface charge of MMT. The flocculation of MMT particles under PAM results in an increase of particle size and a decrease of specific surface area. Meanwhile, the pore volume of MMT decreases, and the average pore size increases. In addition, PAM mainly removes vicinal water on the MMT surface. The active sites of the MMT surface and PAM are calculated by DFT. The adsorption of three PAM structural units on the MMT Na-001 surface and non-001 surface is nonbonding interaction, and the adsorption energy of CPAM is the largest. And the left shift of εp of the O atom on the MMT surface is conducive to the stable adsorption of CPAM. The MD results show that the concentration of water molecules on the surface of MMT Na-001 decreases after PAM is adsorbed on the MMT Na-001 surface, indicating that PAM can keep water molecules away from the surface of MMT, which means that the hydrophobicity of the MMT surface is enhanced. This study has guiding significance for the selection of PAM and the development of new flocculants in the treatment of coal slime with a high content of MMT.

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DFT study of the adsorption of 3-chloro-2-hydroxypropyl trimethylammonium chloride on montmorillonite surfaces in solution

Cited by 29 publications

References 39 publications

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Research on the Effect of Carbon Defects on the Hydrophilicity of Coal Pyrite Surface from the Insight of Quantum Chemistry

Atomic-level understanding of interface interactions in a halloysite nanotubes–PLA nanocomposite

Effect of PAM on Surface Hydrophobicity of Montmorillonite and Difference of Interface Adsorption: An Experimental and Simulation Study

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