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

Yiming Zhang, Jia-Lin Li, Jian Peng Wang, Xue Song Yang, Wei Shao, Shao Qiu Xiao, Bing Zhong Wang

Research output: Contribution to journalJournal articleResearchpeer-review

10 Citations (Scopus)

Abstract

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 H2O and H2 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.
Original languageEnglish
JournalRSC Advances
Pages (from-to)17083-17090
Number of pages8
ISSN2046-2069
DOIs
Publication statusPublished - Mar 2014
Externally publishedYes

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Epoxy Resins
Microwave heating
Epoxy resins
Molecular dynamics
Decomposition
Computer simulation
Reaction rates
Special effects
Heating
Hydroxyl Radical
Pyrolysis
Microwaves

Cite this

Zhang, Yiming ; Li, Jia-Lin ; Wang, Jian Peng ; Yang, Xue Song ; Shao, Wei ; Xiao, Shao Qiu ; Wang, Bing Zhong . / Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations. In: RSC Advances. 2014 ; pp. 17083-17090 .
@article{6836292339c14ee49f576fdc6f3f20ad,
title = "Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations",
abstract = "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 H2O and H2 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.",
author = "Yiming Zhang and Jia-Lin Li and Wang, {Jian Peng} and Yang, {Xue Song} and Wei Shao and Xiao, {Shao Qiu} and Wang, {Bing Zhong}",
year = "2014",
month = "3",
doi = "10.1039/c4ra00473f",
language = "English",
pages = "17083--17090",
journal = "R S C Advances",
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Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations. / Zhang, Yiming; Li, Jia-Lin; Wang, Jian Peng; Yang, Xue Song; Shao, Wei; Xiao, Shao Qiu; Wang, Bing Zhong .

In: RSC Advances, 03.2014, p. 17083-17090 .

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Research on epoxy resin decomposition under microwave heating by using ReaxFF molecular dynamics simulations

AU - Zhang, Yiming

AU - Li, Jia-Lin

AU - Wang, Jian Peng

AU - Yang, Xue Song

AU - Shao, Wei

AU - Xiao, Shao Qiu

AU - Wang, Bing Zhong

PY - 2014/3

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N2 - 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 H2O and H2 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.

AB - 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 H2O and H2 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.

U2 - 10.1039/c4ra00473f

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JO - R S C Advances

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SN - 2046-2069

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