Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation
文献类型：期刊论文
| 作者 | Zheng, Mo1,2; Li, Xiaoxia1,2,3 |
| 刊名 | Huagong Xuebao/CIESC Journal
 |
| 出版日期 | 2022-06-05 |
| 卷号 | 73期号:6页码:2732-2741 |
| ISSN号 | 4381157 |
| 关键词 | Bituminous coal - Condensation - Pyrolysis - Stabilization - Tar - Temperature |
| DOI | 10.11949/0438-1157.20220110 |
| 英文摘要 | The behavior of volatile radicals is very important for regulating coal pyrolysis tar products, but it is difficult to obtain their chemical reactions directly by experimental methods. In this paper, two dominant mechanisms of stabilization of volatile radicals and condensation reactions in bituminous coal pyrolysis associated with volatile radicals were investigated by using the large-scale ReaxFF MD simulation combining with high-performance computing and cheminformatics based reaction analysis method. The number evolving trends for the competition of stabilization and condensation reactions with time under different temperature condition were obtained with the aid of the multilevel searching strategy. The results show that stabilization reactions of volatile radicals are dominant at relatively low temperature of primary pyrolysis stage while condensation reactions of volatile radicals dominate the late pyrolysis stage at high temperature. The compromise phenomenon in competition between stabilization and condensation reactions is observed when the temperature is a little higher than that of the stage transition from the primary pyrolysis to secondary pyrolysis. Importantly, the transition point from stabilization dominant stage to the intensive competition stage of stabilization and condensation corresponds to the highest yield of tar products, while the transition point from the intensive competition stage to condensation dominant stage corresponds to the starting point for char generation. The phenomenon indicates that such understanding of reaction competitions would be very helpful to modulate tar composition and obtain the high yield of tar products industrially. 漏 2022 Chemical Industry Press. All rights reserved. |
| 学科主题 | Condensation Reactions |
| 出版者 | Materials China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61218]  |
| 作者单位 | 1.Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing; 100190, China 2.State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 3.School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing; 100049, China |
| 推荐引用方式 GB/T 7714 | Zheng, Mo,Li, Xiaoxia. Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation[J]. Huagong Xuebao/CIESC Journal,2022,73(6):2732-2741. |
| APA | Zheng, Mo,&Li, Xiaoxia.(2022).Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation.Huagong Xuebao/CIESC Journal,73(6),2732-2741. |
| MLA | Zheng, Mo,et al."Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation".Huagong Xuebao/CIESC Journal 73.6(2022):2732-2741. |
入库方式： OAI收割
来源：过程工程研究所
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