Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics
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- 作者：Mo Zheng1 ; Ze Wang1 ; Xiaoxia Li ; xxia@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Xianjie Qiao1 ; Wenli Song1 ; Li Guo ; lguo@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：ReaxFF MD ; Cellulose pyrolysis ; Reaction generation ; Product distribution ; Reaction pathway
- 刊名：Fuel
- 出版年：2016
- 出版时间：1 August 2016
- 年：2016
- 卷：177
- 期：Complete
- 页码：130-141
- 全文大小：2854 K
文摘
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Cellulose pyrolysis is simulated with large-scale models by GPU-based ReaxFF MD.
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Chemical mechanisms studied with the unique VARxMD for reaction analysis.
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Overall spectrum of product tendency and underlying detailed reactions revealed.
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Simulated product evolution (500–1400 K) agrees well with Py-GC/MS (673–1073 K).
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A reaction scheme for major pyrolyzates is obtained.