Thermal Decomposition of Epoxy Resin Contained in Printed Circuit Boards from Reactive Dynamics Using the ReaxFF Reactive Force Field

Zhijun, Diao; Yue-min, Zhao; Chen, Bo; Chen, Duan

doi:10.6023/a12070451

Cited by 11 publications

(5 citation statements)

References 19 publications

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“…As studied by Diao et al, 27 during pyrolysis of epoxy resin, the main mechanisms to form H 2 O and H 2 are hydroxyl free radical capture of hydrogen from other radicals and intermolecular dehydrogenation reactions, respectively. Thus, combined with discussions of Fig.…”

Section: Investigation Of Inuence On Reaction Rates Under Microwave ...mentioning

confidence: 99%

“…This causes the numbers of C 1 -C 5 compounds to rocket. Based on research by Diao et al, 27 partial small free radicals obtained during the early stage of epoxy resin decomposition combine into graphene. Acharya et al 28 reported that fullerene fragments were detected during the decomposition of polycyclic aromatic compounds.…”

Section: Analyses Of Temperature-rising Characteristicsmentioning

confidence: 99%

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Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

Zhang

Wang

et al. 2014

RSC Adv.

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To investigate the effects of microwave heating on decomposing epoxy resin, ReaxFF molecular dynamics simulations are performed. As one of its special effects, the thermal runaway phenomenon is studied and compared under microwave heating and under conventional heating. This study shows that this phenomenon results from the enhancement of system absorption of microwave energy, which is caused by the increasing number of small size polar species generated during the pyrolysis of epoxy resin under microwave heating. Meanwhile, non-thermal effects are investigated under microwave heating.Simulations indicate that, at the early stage of decomposition, average generating rates of H 2 O and H 2 obtained under microwave heating are always, or partly, lower than that obtained under conventional heating. To analyze the influence of microwave heating on reaction rates, collision theory is introduced.Further, several simplified collision models are constructed and formulated to study the effectiveness of collision orientations under microwave heating. Analyses illustrate that external microwave heating reduces the effectiveness of collision orientations between polar hydric fragments as well as hydroxyl radicals and polar hydric fragments, thus, decreasing relevant reaction rates.

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Section: Investigation Of Inuence On Reaction Rates Under Microwave ...mentioning

confidence: 99%

Section: Analyses Of Temperature-rising Characteristicsmentioning

confidence: 99%

Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

Zhang

Wang

et al. 2014

RSC Adv.

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“…Reactive force field (ReaxFF) has been used to simulate the thermal decomposition process of noncrosslinked EP copolymers and analyze the chemical reaction path for small molecule products at various temperatures [ 19 , 20 ]. Previous studies have successfully employed reactive molecular dynamics (MD) simulations on reaction rates, species products, and initiation time of polymer decomposition and organic compound combustion at high-pressure and -temperature conditions with an extremely strong electrostatic field that cannot be characterized by high-voltage experiments such as dielectric breakdown and partial discharge for polymeric insulation materials [ 21 , 22 , 23 ].…”

Section: Introductionmentioning

confidence: 99%

A Reactive Molecular Dynamics Study on Crosslinked Epoxy Resin Decomposition under High Electric Field and Thermal Aging Conditions

Sun

Chern²,

Chan

et al. 2023

Polymers

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To reveal the microscopic mechanism of synergetic thermal–electrical degradation during a partial discharge process in epoxy insulation materials, the decomposition of crosslinked epoxy resin is investigated using reactive molecular dynamics simulations under high electric field and thermal degradation conditions. Bond-boost acceleration method is employed in reactive molecular dynamics simulations to successfully establish epoxy polymer models with a crosslink degree of 93%. Active molecular species derived from electrical partial discharges are considered in the current work. Small molecule products and decomposition temperature in the degradation process under an electric field are calculated to elucidate the effect of nitric acid and ozone molecules, being the active products generated by electrical partial discharges, on the synergetic thermal–electrical degradation of epoxy resin. Both nitric acid and ozone exacerbate thermal impact decomposition of crosslinked epoxy polymer by decreasing initial decomposition temperature from 1050 K to 940 K and 820 K, respectively. It is found that these active products can oxidize hydroxyl groups and carbon–nitrogen bridge bonds in epoxy molecular chains, leading to the aggravation of epoxy resin decomposition, as manifested by the significant increase in the decomposed molecular products. In contrast, thermal degradation of the epoxy resin without the active species is not expedited by increasing electric field. These strongly oxidative molecules are easily reduced to negative ions and able to obtain kinetic energies from electric field, which result in chemical corrosion and local temperature increase to accelerate decomposition of epoxy insulation materials.

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“…However, it is difficult to reveal the aging micro-mechanism and degradation cracking process of insulation materials under partial discharge (PD) by experimental research, physical modeling and other methods. Furthermore, the research on simulation analysis at atomic level is mostly limited to the thermal decomposition process of macromolecule materials [15,16]. Few studies have been conducted on the influence mechanism of high-energy particle impact on aging and cracking of epoxy resin materials at atomic level.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Cracking Process of Bisphenol F Epoxy Resin under High-Energy Particle Impact

et al. 2021

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The current lead insulation of high-temperature superconductivity equipment is under the combined action of large temperature gradient field and strong electric field. Compared with a uniform temperature field, its electric field distortion is more serious, and it is easy to induce surface discharge to generate high-energy particles, destroy the insulation surface structure and accelerate insulation degradation. In this paper, the degradation reaction process of bisphenol F epoxy resin under the impact of high-energy particles, such as O3−, HO–, H3O+ and NO+, is calculated based on ReaxFF simulation. According to the different types of high-energy particles under different voltage polarities, the micro-degradation mechanism, pyrolysis degree and pyrolysis products of epoxy resin are analyzed. The results show that in addition to the chemical reaction of high-energy particles with epoxy resin, their kinetic energy will also destroy the molecular structure of the material, causing the cross-linked epoxy resin to pyrolyze, and the impact of positive particles has a more obvious impact on the pyrolysis of epoxy resin.

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Thermal Decomposition of Epoxy Resin Contained in Printed Circuit Boards from Reactive Dynamics Using the ReaxFF Reactive Force Field

Cited by 11 publications

References 19 publications

Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

A Reactive Molecular Dynamics Study on Crosslinked Epoxy Resin Decomposition under High Electric Field and Thermal Aging Conditions

Molecular Dynamics Simulation of Cracking Process of Bisphenol F Epoxy Resin under High-Energy Particle Impact

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