ReaxFF molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production
文献类型：期刊论文
| 作者 | Qian, Yanan1; Zhan, Jin-Hui3; Xu, Wei1; Han, Zhennan2; Liu, Xiaoxing3; Xu, Guangwen2 |
| 刊名 | Carbon Resources Conversion
 |
| 出版日期 | 2021 |
| 卷号 | 4页码:230-238 |
| 关键词 | Mineral oils - Pyrolysis - Aromatization - Heating rate - Bituminous coal - Molecular dynamics - Aromatic hydrocarbons |
| DOI | 10.1016/j.crcon.2021.10.001 |
| 英文摘要 | ReaxFF molecular dynamic simulation combined with experimental verification was performed to understand the overall reaction mechanism, especially the primary and secondary reactions involving in tar formation of sub-bituminous coal pyrolysis. Quantitative relationship at atomic level is clarified between bond breakage of functional groups and products generation, revealing that the amount and order in forming each product are subject to the number of corresponding functional groups and their bond energies respectively. The primary breakage of 鈥揅鈥揙鈥?and 鈥揅鈥揅鈥?bridge-bonds present in initial coal macromolecular generates molecular of heavy tar, whereas heavy tar can be converted into light tar through cracking side chain of aromatic rings and cyclic hydrocarbons at increased pyrolysis temperatures. At very high temperatures the cracking of short-chain hydrocarbons and residual atoms connecting to aromatic rings further occurs to generate light tar and gas. The remaining aromatic-ring fragments of heavy tar are likely cross-linked to form char. Furthermore, the simultaneous evolution tendency of tar yield and tar quality under different pyrolysis temperatures and heating rates is obtained at molecular level. For obtaining high yield and quality of tar, appropriately high temperature as well as suitable heating rate are needed to compromise the high yield of primary tar and high quality of secondarily upgraded products. 漏 2021 |
| 学科主题 | Tar |
| 项目编号 | The work presented in this paper is financially supported by the National Natural Science Foundation of China (Grant No. U1908201 ), and the National Key Research and Development Program of China (Grant No. 2018YFC0808500 ). |
| 出版者 | KeAi Publishing Communications Ltd. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/60336]  |
| 作者单位 | 1.State Key Laboratory of Safety and Control for Chemicals, SINOPEC Research Institute of Safety Engineering Co., Ltd., Qingdao; 266071, China 2.Key Laboratory on Resources Chemicals and Materials of Ministry of Education of China, Shenyang University of Chemical Technology, Shenyang; 110142, China 3.State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China |
| 推荐引用方式 GB/T 7714 | Qian, Yanan,Zhan, Jin-Hui,Xu, Wei,et al. ReaxFF molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production[J]. Carbon Resources Conversion,2021,4:230-238. |
| APA | Qian, Yanan,Zhan, Jin-Hui,Xu, Wei,Han, Zhennan,Liu, Xiaoxing,&Xu, Guangwen.(2021).ReaxFF molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production.Carbon Resources Conversion,4,230-238. |
| MLA | Qian, Yanan,et al."ReaxFF molecular dynamic simulation of primary and secondary reactions involving in sub-bituminous coal pyrolysis for tar production".Carbon Resources Conversion 4(2021):230-238. |
入库方式： OAI收割
来源：过程工程研究所
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