Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

Chen, Quan; Wang, Xi; Yi, Peng; Zhang, Peng; Zhang, Lijuan; Wu, Min; Pan, Bo

doi:10.1016/j.apsusc.2020.147757

Cited by 60 publications

(19 citation statements)

References 42 publications

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“…After carbonization, the slightly graphitized protuberances on the surface of loofah contact with antibiotic molecules at first, and the π-π bond accumulation of aromatic rings produces the first stage of adsorption. [66] The second stage represents that the internal diffusion of particles is influenced by the microstructure (eg. pores) of the adsorbent.…”

Section: Resultsmentioning

confidence: 99%

Loofah activated carbon with hierarchical structures for high-efficiency adsorption of multi-level antibiotic pollutants

Wang

et al. 2021

Applied Surface Science

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Section: Resultsmentioning

confidence: 99%

Loofah activated carbon with hierarchical structures for high-efficiency adsorption of multi-level antibiotic pollutants

Wang

et al. 2021

Applied Surface Science

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“…All the density functional theory (DFT) calculations were performed using the Dmol3 program available in the Material-studio 2019 package. 34 The generalized gradient approximation (GGA) with the Perdew–Wang 1991 function was used. 35 The following thresholds were used for the geometry optimization: 1 × 10 –5 Hartree/Å for the maximum energy change, 2 × 10 –3 Hartree/Å for the maximum force, and 5 × 10 –3 Hartree/Å for the maximum displacement.…”

Section: Model Construction and Simulation Detailsmentioning

confidence: 99%

Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation

Lian

Wang

et al. 2022

ACS Omega

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In this work, the isomer mixture of 4,4′-diphenylmethane diisocyanate (MDI) and 2,4′-MDI was separated and purified by dynamic falling film melt crystallization, and 99.3% purity and 50.8% yield of 4,4′-MDI could be obtained under optimized conditions. The separation mechanism was simulated by density functional theory (DFT) and molecular dynamics (MD) simulation. Results showed that compared with 2,4′-MDI, 4,4′-MDI molecules could form a more stable and symmetrical crystal structure due to their stronger charge density symmetry and electrostatic potential energy. Furthermore, the separation phenomenon and the formation of the crystal structure were observed according to the radial distribution function (RDF) and orientation correlation function obtained from MD simulation. Finally, the attachment energy (AE) model was used to observe and compare different crystal surfaces; it was proposed that the aggregation of 4,4′-MDI was attributed to the polar attraction between isocyanate groups according to the results of the orientation correlation function. It was also observed that compared with 2,4′-MDI, 4,4′-MDI molecules on the (110) crystal surface were easier to form crystal structures.

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“…It provided a theoretical basis for drug design of 2D carbon materials. [25] Liu et al studied the mixture of graphyne powder and P3TH and found that the mixture has strong 𝜋-𝜋 stacking interaction. [26] Due to excellent capability of charge transport of graphdiyne, it has been shown that the efficiency of polymer photovoltaic devices was improved by mixing graphdiyne into the active layer.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

Luo

Yin

Jiang

et al. 2022

Macro Theory & Simulations

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Graphyne is a new carbon material with excellent electrical conductivity. It is a research hotspot that using graphyne as polymer filler to enhance the thermal conductivity of composite materials. In this study, the structure, electronic properties, and thermal conductivity of graphyne (GY), polypyrrole (PPy), and graphyne/polypyrrole (GY/PPy) composite materials are studied using density functional theory (DFT), molecular dynamics simulation (MD), and nonequilibrium molecular dynamics simulation (NEMD). It is found that graphyne with approximate aspect ratio has better electronic conductivity. The thermal conductivity of GY/PPy composites with different mass fractions is studied by NEMD. The results show that when 7‐GY‐2 is 20%, the thermal conductivity of GY/PPy composite is about 90% higher than that of pure PPy. In order to further study the interaction of GY/PPy, the electronic properties of the local configuration (GY‐PPy) of the composite are studied. The results show that the strong interaction between graphyne and polypyrrole improves the conductivity of GY‐PPy. This study provides some research ideas and theoretical exploration for improving the electrical conductivity and thermal conductivity of polymer doped with graphyne.

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Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

Cited by 60 publications

References 42 publications

Loofah activated carbon with hierarchical structures for high-efficiency adsorption of multi-level antibiotic pollutants

Loofah activated carbon with hierarchical structures for high-efficiency adsorption of multi-level antibiotic pollutants

Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation

Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

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