Reactive Molecular Dynamics Study of Effects of Small-Molecule Organic Acids on PMIA Thermal Decomposition

Yin, Fei; Tang, Chao; Tang, Yujing; Zhao, Zhongyong

doi:10.1021/acs.jpcb.8b09343

Cited by 14 publications

(3 citation statements)

References 47 publications

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“…In recent years, numerous studies have focused on the thermal aging mechanism of insulation paper. Although the aging process and its mechanism on oil–paper in transformers have been investigated [8,9,10,11,12,13,14,15,16,17,18], the thermal stability of meta-aramid insulation paper in transformers at operating temperature has not been analyzed. Therefore, it remains important to examine the thermal stability and thermal aging mechanism of crystalline and amorphous regions in meta-aramid insulation paper.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation on the Thermal Stability of Meta-Aramid Insulation Paper Fiber at Transformer Operating Temperature

Tang

et al. 2018

Polymers

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The influence of the thermal field of a transformer during operation on the thermal stability of meta-aramid insulation paper was studied through molecular dynamics simulations. Models of the crystalline and amorphous regions of meta-aramid fibers were constructed using known parameters. The model of the crystalline area was verified by comparing X-ray diffraction results with experimental data. The reasonableness of the simulation results was judged by the variation of energy, temperature, density, and cell size in relation to the dynamic time. The molecular dynamics simulations revealed that the modulus values in the crystalline regions were two to three times higher than those in the amorphous regions at various temperatures. In addition, the incompressibility, rigidity, deformation resistance, plasticity, and toughness of the crystalline regions were obviously higher than those of amorphous regions, whereas the toughness of the amorphous regions was better than that of the crystalline regions. The mechanical parameters of both the crystalline and amorphous regions of meta-aramid fibers were affected by temperature, although the amorphous regions were more sensitive to temperature than the crystalline regions. The molecular chain motion in the crystalline regions of meta-aramid fibers increased slightly with temperature, whereas that of the amorphous regions was more sensitive to temperature. Analyzing hydrogen bonding revealed that long-term operation at high temperature may destroy the structure of the crystalline regions of meta-aramid fibers, degrading the performance of meta-aramid insulation paper. Therefore, increasing the crystallinity and lowering the transformer operating temperature may improve the thermal stability of meta-aramid insulation paper. However, it should be noted that increasing the crystallinity of insulation paper may lower its toughness. These study results lay a good foundation for further exploration of the ways to improve the performance of meta-aramid insulation paper.

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Section: Introductionmentioning

confidence: 99%

Molecular Simulation on the Thermal Stability of Meta-Aramid Insulation Paper Fiber at Transformer Operating Temperature

Tang

et al. 2018

Polymers

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“…Hydrocyanic acid, which was produced at high temperatures, could be used to detect thermal faults in PMIA. In another work they published that same year [93], the effects of small organic acids were studied, and formic acid was proved to accelerate the thermal aging of PMIA.…”

Section: Thermal Agingmentioning

confidence: 99%

Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review

Zhang

Yang

2023

Polymers

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Aging has a serious impact on the properties of functional polymers. Therefore, it is necessary to study the aging mechanism to prolong the service and storage life of polymer-based devices and materials. Due to the limitations of traditional experimental methods, more and more studies have adopted molecular simulations to analyze the intrinsic mechanisms of aging. In this paper, recent advances in molecular simulations of the aging of polymers and their composites are reviewed. The characteristics and applications of commonly used simulation methods in the study of the aging mechanisms (traditional molecular dynamics simulation, quantum mechanics, and reactive molecular dynamics simulation) are outlined. The current simulation research progress of physical aging, aging under mechanical stress, thermal aging, hydrothermal aging, thermo-oxidative aging, electric aging, aging under high-energy particle impact, and radiation aging is introduced in detail. Finally, the current research status of the aging simulations of polymers and their composites is summarized, and the future development trend has been prospected.

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“…Reaction molecular dynamics such as Yin F [30] were used to study the atomic-scale mechanism of formic acid-accelerated meta-aramid (PMIA) fiber degradation. The simulation results showed that formic acid promoted the decomposition of PMIA.…”

Section: Aging Properties Of Aramid Fibersmentioning

confidence: 99%

Properties of Aramid Fibers And Their Composites Based on Atomic/Molecular Scale Simulation Technology: A Review

Shu-hu

Guo

et al. 2023

J. Phys.: Conf. Ser.

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Atomic or molecular simulation technology is gradually used in the performance simulation of organic ballistic fibers and their composites, to reveal their various performance mechanisms and evolutionary mechanisms from the molecular point of view. Atomic or molecular simulation technology in the mechanical properties, thermal properties, aging properties, properties of aramid fiber composite fibers, and interface properties of aramid fiber-reinforced composites are summarized in this paper.

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Reactive Molecular Dynamics Study of Effects of Small-Molecule Organic Acids on PMIA Thermal Decomposition

Cited by 14 publications

References 47 publications

Molecular Simulation on the Thermal Stability of Meta-Aramid Insulation Paper Fiber at Transformer Operating Temperature

Molecular Simulation on the Thermal Stability of Meta-Aramid Insulation Paper Fiber at Transformer Operating Temperature

Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review

Properties of Aramid Fibers And Their Composites Based on Atomic/Molecular Scale Simulation Technology: A Review

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