Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics

Fuel（2022）

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摘要

•Chemical structure effects on coal pyrolysis were explored by ReaxFF MD.•Pyrolysis temperature mapping of simulations and experiments was first obtained.•Temperature for initial coal decomposition can be anchored by falO parameters.•Role of C-O and C-C bonds for competitive reactions among volatiles was revealed.

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关键词

Chemical structure effects,Large-scale ReaxFF MD,Coal pyrolysis,Temperature mapping,Structure indicator

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