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5. Initial chemical reactions of coal pyrolysis revealed by GPU-enabled reaxFF and cheminformatics anal

Initial chemical reactions of coal pyrolysis revealed by GPU-enabled reaxFF and cheminformatics anal

来源 :The 7th Sino-US Conference of Chemical Engineering(第7届中美化学工程 | 被引量 : 0次 | 上传用户：daiguangying

【摘 要】

：

Mechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilization. However, coal pyrolysis is a complex process involving myriad coupled reaction pathways such t

【作 者】

：

Xiaoxia Li MO Zheng Jian Liu Ze Wang Xiaolong Liu Xiaomin Gong Wenli Song Li Guo 

【机 构】

：

State Key Laboratory of Multiphase Complex Systems,Institute of Process Engineering,Chinese Academy

【出 处】

：

The 7th Sino-US Conference of Chemical Engineering(第7届中美化学工程

【发表日期】

：

2013年11期

【关键词】

：

Coal Pyrolysis ReaxFF molecular dynamics GPU detailed chemical reaction mechanis 

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　　Mechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilization. However, coal pyrolysis is a complex process involving myriad coupled reaction pathways such that the deeper understanding of its mechanism is still limited even with state-of-the-art experimental approaches.

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