Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures

Chemical Engineering Science(2023)

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摘要
•The effects of crosslinking and branching degree on phenolic pyrolysis were studied.•The bimodal distribution of pyrolysis products was obtained.•The generation activation energy of low-boiling molecules was calculated.•The reaction kinetics path of phenolic pyrolysis was reasonably summarized.
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关键词
Phenolic pyrolysis,Reaction kinetics,Molecular dynamics
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