Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy

Yang, Z. R.; Zhang, Hui; Zhao, Hong; Han, Baozhong

doi:10.1002/qua.24956

Cited by 6 publications

(2 citation statements)

References 25 publications

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“…In peroxide-crosslinked polyethylene materials, by-products constitute a second family. The role of such in chain effects and residues has been relatively well explored by molecular simulation [13,18,19]. Further candidates are antioxidant and related reaction products [20].…”

Section: The Nature Of Trapmentioning

confidence: 99%

Charge trap spectroscopy in polymer dielectrics: a critical review

Teyssèdre¹,

Zheng²,

Boudou³

et al. 2021

J. Phys. D: Appl. Phys.

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Trapping phenomena are essential features controlling the transport properties of insulating materials. Depending on the energy depth, traps can either assist transport or lead to long-lasting storage of charges. The consequences of charge trapping are non-linear phenomena and electric field distribution distortion in the dielectric bulk. The important characteristics about traps are the nature of the levels, their depth in energy, and their density. In this review, we discuss the different techniques available to probe the energetics of traps, particularly in insulating polymers. The methods implemented for approaching the characteristics of traps range from atomistic simulation based on known physical/chemical defects, identification by spectroscopic techniques, and coupled opticalelectrical or thermal-electrical techniques. The review is focused on methods involving thermal or optical excitation coupled to detection using electrical or luminescence response with questioning about the physical hypotheses behind the analysis and the difference in response obtained through the various approaches. The technical implementation of these methods is described, along with examples of application. The differences in trap depth estimation from optical and thermal methods is discussed as well as the impact of having distributed trap depths. The input of luminescence techniques, which provide a fingerprint of chemical groups involved in charge recombination, is put forward.

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Section: The Nature Of Trapmentioning

confidence: 99%

Charge trap spectroscopy in polymer dielectrics: a critical review

Teyssèdre¹,

Zheng²,

Boudou³

et al. 2021

J. Phys. D: Appl. Phys.

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“…The electronic and structural properties of peptides were computed by optimizing their structures using the B3LYP-D3/6-31+G(d,p) density functional theory level. The HOMO-LUMO energy difference (∆E L-H ) is crucial for assessing the molecule's stability and reactivity [21]. Outstanding molecule inhibitors are capable of accepting and donating free electrons to a vacant orbital, thereby increasing their electron richness and ultimately providing superior inhibition efficiency [22].…”

Section: Frontier Molecular Orbitals Analysismentioning

confidence: 99%

Mechanism Analysis of Antimicrobial Peptide NoPv1 Related to Potato Late Blight through a Computer-Aided Study

Zhou,

Wen,

2024

IJMS

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Phytophthora infestans (Mont.) de Bary, the oomycotic pathogen responsible for potato late blight, is the most devastating disease of potato production. The primary pesticides used to control oomycosis are phenyl amide fungicides, which cause environmental pollution and toxic residues harmful to both human and animal health. To address this, an antimicrobial peptide, NoPv1, has been screened to target Plasmopara viticola cellulose synthase 2 (PvCesA2) to inhibit the growth of Phytophthora infestans (P. infestans). In this study, we employed AlphaFold2 to predict the three-dimensional structure of PvCesA2 along with NoPv peptides. Subsequently, utilizing computational methods, we dissected the interaction mechanism between PvCesA2 and these peptides. Based on this analysis, we performed a saturation mutation of NoPv1 and successfully obtained the double mutants DP1 and DP2 with a higher affinity for PvCesA2. Meanwhile, dynamics simulations revealed that both DP1 and DP2 utilize a mechanism akin to the barrel-stave model for penetrating the cell membrane. Furthermore, the predicted results showed that the antimicrobial activity of DP1 was superior to that of NoPv1 without being toxic to human cells. These findings may offer insights for advancing the development of eco-friendly pesticides targeting various oomycete diseases, including late blight.

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Delocalized aromatic molecules with matched electron‐donating and electron‐withdrawing groups enhancing insulating performance of polyethylene blends

Wei

Liu

et al. 2020

J of Applied Polymer Sci

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Seven delocalized aromatic molecules with electron‐donating and electron‐withdrawing groups are applied as voltage stabilizers to improve the insulation properties of polyethylene blends. Voltage stabilizers 1 wt% are added into the blends (90 wt% low‐density polyethylene and 10 wt% high density polyethylene) by diffusion loading method. Electrical measurements including electrical treeing, space charge distribution, and direct current conductivity are conducted to disclose their effects. The results show that the co‐existence of matched electron‐donating and electron‐withdrawing groups in the molecules is favorable for the insulation properties. A 50% increase of tree initiation voltage is achieved with the addition of 3‐aminobenzoic acid, which is also able to inhibit the space charge and decrease the conductivity at lower temperature. Besides, the grafting sample of the optimal molecule is successfully prepared and displayed enhanced electrical properties. Finally, the common internal mechanism of the delocalized molecules on different electrical properties is revealed.

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Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategy

Cited by 6 publications

References 25 publications

Charge trap spectroscopy in polymer dielectrics: a critical review

Charge trap spectroscopy in polymer dielectrics: a critical review

Mechanism Analysis of Antimicrobial Peptide NoPv1 Related to Potato Late Blight through a Computer-Aided Study

Delocalized aromatic molecules with matched electron‐donating and electron‐withdrawing groups enhancing insulating performance of polyethylene blends

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