ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite

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• 作者：Ying-Ying Li^a ; Guang-Yue Li^a ; ^{gyli@ncst.edu.cn} ; Hang Zhang^b ; Jie-Ping Wang^a ; An-Qi Li^a ; Ying-Hua Liang^a ; ^{liangyh@ncst.edu.cn}
• 关键词：Lignite ; Nitrogen oxide ; Oxidation ; ReaxFF ; Molecular dynamics
• 刊名：Fuel
• 出版年：2017
• 出版时间：1 April 2017
• 年：2017
• 卷：193
• 期：Complete
• 页码：331-342
• 全文大小：2190 K
• 卷排序：193

文摘

Nitrogen-transfer mechanism in the oxidation process of lignite is simulated by ReaxFF molecular dynamics. The ReaxFF simulation results show good agreements with previous experimental results. Transferring nitrogen to gas phase is a stepwise dehydrogenation/oxygenation process. O2 favors the decomposition of stable nitrogen-containing heterocycle in lignite. Oxidizing nitrogen-containing radicals or molecules to stable NO avoids their secondary reactions with lignite.