Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics

Mingjie Gao,Xiaoxia Li,Xin Guo,Lei Chen,Laizhi Sun,Shuangxia Yang,Xinping Xie,Dongliang Hua

Journal of Analytical and Applied Pyrolysis（2021）

引用 17|浏览9

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摘要

•Dynamic migration of oxygen during coal pyrolysis was studied by ReaxFF-MD method.•Organic oxygen in Fugu coal migrates preferentially into gas-O during pyrolysis.•Molecules of CO2, H2O, CH2O and CO were found as major O-containing gas products.•Phenolics and carbonyl groups are dominant functionalities in asphaltene and tar.•Transformation pathways of CH2O and O-containing functionalities are revealed.

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关键词

ReaxFF molecular dynamics simulation,Coal pyrolysis,Organic oxygen,Evolution trend,Migration mechanism

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