Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics
文献类型：期刊论文
| 作者 | Zheng, Mo2,3; Li, Xiaoxia1,2,3; Guo, Li1,2,3 |
| 刊名 | JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
 |
| 出版日期 | 2021-05-01 |
| 卷号 | 155页码:11 |
| 关键词 | Char soot precursors Secondary reactions Large-scale ReaxFF MD simulation Tar radicals Competitive reactions |
| ISSN号 | 0165-2370 |
| DOI | 10.1016/j.jaap.2021.105048 |
| 英文摘要 | Coal char formation depends on its precursor properties and pyrolysis time-temperature history that has a significant impact on subsequent coal conversion processes and desired tar products. With the intention for getting comprehension of char/soot formation in coal pyrolysis, a simulation strategy combining the pyrolysis simulation for raw coal model and the secondary pyrolysis simulation for nascent tar radical model with ReaxFF MD method was employed. The models around 100,000 atoms were used in order to describe the large char/soot precursors formed and their chemical structure transformation statistically that is only accessible by large-scale model and long-time simulation. The simulations revealed that an optimal condition (1700?1800 K in this case) exists during coal pyrolysis process to produce high yields of light tar and few char/soot formation. The char precursors of C100+ are mostly originated from heavy tar (C14?C40) of recombination of methylene and Car?Car bonds with significant aromaticity increasing at high temperature. The obtained overall competitive spectrum among condensation, stabilization and decomposition reactions at different typical conditions provides a more complete understanding for char/soot formation from the pyrolysis reaction perspective. |
| WOS关键词 | FORCE-FIELD ; LIGNIN PYROLYSIS ; PULVERIZED COAL ; REAXFF ; COMBUSTION ; SIMULATION ; TAR ; BEHAVIOR ; SOOT ; NMR |
| 资助项目 | National Key Research and Development Plan[2016YFB0600302] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; "Transformational Technologies for Clean Energy and Demonstration" in Strategic Priority Research Program of the Chinese Academy of Sciences Grant[XDA21030700] |
| WOS研究方向 | Chemistry ; Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000640937900008 |
| 出版者 | ELSEVIER |
| 资助机构 | National Key Research and Development Plan ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; "Transformational Technologies for Clean Energy and Demonstration" in Strategic Priority Research Program of the Chinese Academy of Sciences Grant |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/48507]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Zheng, Mo; Li, Xiaoxia |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Mo,Li, Xiaoxia,Guo, Li. Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics[J]. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,2021,155:11. |
| APA | Zheng, Mo,Li, Xiaoxia,&Guo, Li.(2021).Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics.JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,155,11. |
| MLA | Zheng, Mo,et al."Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics".JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS 155(2021):11. |
入库方式： OAI收割
来源：过程工程研究所
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