A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins

Computational and Theoretical Chemistry(2022)

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摘要
•The oligomer-diamine-oligomer type cured epoxy chains with varied diamino curing agents were established.•The un-xlinked epoxy rings at the end of chains are most likely to be attacked in the high-temperature oxygen environment.•CH2O is the dominant product generated from the thermo-oxidative pyrolysis of epoxy resins.•In the initial stage of 1300 K pyrolysis, the crosslinked epoxy matrixes would be destroyed, with carbon backbones stable.•4,4-SDA curing agents encouraged the thermo-oxidation resistance by sacrificing themselves.
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关键词
Epoxy resin,Diamino curing agent,Thermo-oxidative pyrolysis,ReaxFF MD
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