Molecular Modeling of the Fluorination Effect on the Penetration of Nanoparticles across Lipid Bilayers

Wang, Min; Ni, Song-Di; Yin, Yue-Wen; Ma, Yu-Qiang; Ding, Hong-Ming

doi:10.1021/acs.langmuir.3c02817

Cited by 4 publications

(1 citation statement)

References 66 publications

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“…Acetonitrile was modeled using a flexible six-site potential model introduced by Kowsari and Tohidifar . The LJ parameters for BnBr, TBA + , and I – were taken from the literature. − The van der Waals interactions of the solute with Au (111) were represented by Lennard-Jones potential described by Heinz et al Several studies have demonstrated that these parameters can qualitatively replicate interactions between the metal surface and the solution interface, ,− while the Lennard-Jones parameters for interactions in solution effectively capture physical phenomena in the bulk.…”

Section: Methodsmentioning

confidence: 99%

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Kramarenko,

Chernyshov,

Pidko

2024

J. Phys. Chem. C

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Electrocatalytic reduction of organic halides and subsequent carboxylation are promising methods for the valorization of CO 2 as a C1 source in synthetic organic chemistry. The reaction mechanism underlying the selectivity and reduction mechanism of benzyl halides is highly dependent on the nature of the electrode material as well as the processes, composition, and structure of the liquid phase at the electrode−solution interface. Herein, we present a computational study on the influence of the electric double layer (EDL) on the activation of benzyl halides at different applied potentials over the Au (111) cathode. Using a multiscale modeling approach, we demonstrate that, under realistic electrocatalytic conditions, the formation of a dense EDL over the cathode hampers the diffusion of benzyl halides toward the electrode surface. A combination of classical molecular dynamics simulations and density functional theory calculations reveals the most favorable benzyl halide electro-carboxylation pathway over the EDL that does not require direct substrate adsorption to the cathode surface. The dense EDL promotes the dissociative reduction of the benzyl halides via the outer-sphere electron transfer from the cathode surface to the electrolyte. Such a reduction mechanism results in a benzyl radical intermediate, which is then converted to benzyl anions in the EDL via an additional electron transfer step.

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Section: Methodsmentioning

confidence: 99%

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Kramarenko,

Chernyshov,

Pidko

2024

J. Phys. Chem. C

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Influence of branched ligand architectures on nanoparticle interactions with lipid bilayers

Huang-Zhu,

Van Lehn

2025

Nanoscale

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Study on the improvement of the insulation performance of polypropylene film by regulating TiO₂–F by liquid phase grafting

Li,

Liu,

Tian

et al. 2024

J. Phys. D: Appl. Phys.

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According to the problem that the performance of film capacitors is limited due to the poor insulation of polypropylene film, a new nano-filler was studied and a polypropylene composite dielectric was fabricated. The breakdown strength of composite dielectrics was measured and the mechanism for improving their insulation properties was analyzed. In this paper, TiO2 with high dielectric constant is plasma-treated and then coated with a layer of polypropylene shell. TiO2 increases the dielectric constant of polypropylene film composite dielectrics, and shell-like polypropylene makes TiO2 more tightly bound to the polypropylene matrix. Compared with pure PP, the breakdown voltage of TiO2-F is increased by 18.7%, and the breakdown voltage of TiO2-F@PP-mah is increased by 40.5%, and the new nano filler greatly improves the insulation performance of PP. The experimental results show that TiO2 introduces a low-density trap, TiO2-F introduces a high-density deep trap, and the modification of PP-mah slows down the dielectric constant conflict, increases the compatibility between the nanoparticles and the matrix, and increases the trap energy level. Based on the analysis of experimental results with different mass fractions, this paper proposes the optimal filling ratio of the new core-shell, which provides a new method for the composite dielectric to improve the insulation performance.

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Molecular Modeling of the Fluorination Effect on the Penetration of Nanoparticles across Lipid Bilayers

Cited by 4 publications

References 66 publications

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Influence of branched ligand architectures on nanoparticle interactions with lipid bilayers

Study on the improvement of the insulation performance of polypropylene film by regulating TiO₂–F by liquid phase grafting

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Molecular Modeling of the Fluorination Effect on the Penetration of Nanoparticles across Lipid Bilayers

Cited by 4 publications

References 66 publications

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Electric Double Layer Effect on the Outer-Sphere Benzyl Halides Electro-Reduction Mechanism

Influence of branched ligand architectures on nanoparticle interactions with lipid bilayers

Study on the improvement of the insulation performance of polypropylene film by regulating TiO2–F by liquid phase grafting

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Product

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Study on the improvement of the insulation performance of polypropylene film by regulating TiO₂–F by liquid phase grafting