Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation
文献类型：期刊论文
| 作者 | Zhang, Zhijun1; Chai, Jun1; Zhang, Hanyu2; Guo, Liting1; Zhan, Jin-Hui3 |
| 刊名 | ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS
 |
| 出版日期 | 2019-06-05 |
| 页码 | 14 |
| 关键词 | Oil shale kerogen molecular dynamics simulation ReaxFF steam pyrolysis |
| ISSN号 | 1556-7036 |
| DOI | 10.1080/15567036.2019.1624879 |
| 英文摘要 | The product distribution and reaction mechanism of steam pyrolysis of Longkou oil shale kerogen was researched by molecular dynamics simulation. Molecule structural model used in the simulation was constructed according to the analysis results of a series of detection about kerogen extracted from Longkou oil shale. Reactive force field molecular dynamics (ReaxFF MD) was used to simulate both steam pyrolysis and direct pyrolysis process of the kerogen at the temperature of 1600, 2000, 2400 and 2800 K. The results show that temperature is a critical factor affecting product distribution in steam pyrolysis, and 2000 K is a proper set temperature for studying steam pyrolysis via molecular simulation method. Besides that, adding the H2O molecules during steam pyrolysis can form complexes with heterogeneous atoms, thus destroying the intermolecular interactions in kerogen. Moreover, as the hydrogen radicals come from H2O molecules can inhibit cross-linking reactions between small fractions, it can reduce the average molecular weight of organic molecules product. These conclusions could be helpful for rational use of oil shale. |
| WOS关键词 | REACTIVE FORCE-FIELD ; COAL PYROLYSIS ; MECHANISM ; GASIFICATION ; COMBUSTION ; BEHAVIOR ; BIOMASS |
| 资助项目 | National Key Basic Research Program of China[2014CB744301] ; National Natural Science Foundation of China[51704300] ; Yue Qi Scholar Project, China University of Mining & Technology, Beijing |
| WOS研究方向 | Energy & Fuels ; Engineering ; Environmental Sciences & Ecology |
| 语种 | 英语 |
| WOS记录号 | WOS:000473603600001 |
| 出版者 | TAYLOR & FRANCIS INC |
| 资助机构 | National Key Basic Research Program of China ; National Natural Science Foundation of China ; Yue Qi Scholar Project, China University of Mining & Technology, Beijing |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/30160]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Zhang, Zhijun; Zhan, Jin-Hui |
| 作者单位 | 1.China Univ Min & Technol, Sch Chem & Environm Engn, Ding 11 Xueyuan Rd, Beijing 100083, Peoples R China 2.Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB, Canada 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Zhijun,Chai, Jun,Zhang, Hanyu,et al. Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation[J]. ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS,2019:14. |
| APA | Zhang, Zhijun,Chai, Jun,Zhang, Hanyu,Guo, Liting,&Zhan, Jin-Hui.(2019).Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation.ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS,14. |
| MLA | Zhang, Zhijun,et al."Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation".ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS (2019):14. |
入库方式： OAI收割
来源：过程工程研究所
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