Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures
Chemical Engineering Science(2023)
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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