Toward full ab initio modeling of soot formation in a nanoreactor
文献类型：期刊论文
| 作者 | Chu, Qingzhao1,4; Wang, Chenguang2,3,5; Chen, Dongping1,4 |
| 刊名 | CARBON
 |
| 出版日期 | 2022-10-31 |
| 卷号 | 199页码:87-95 |
| 关键词 | Soot cluster PAH radicals Neural network Molecular dynamics |
| ISSN号 | 0008-6223 |
| DOI | 10.1016/j.carbon.2022.07.055 |
| 通讯作者 | Chen, Dongping(dc516@bit.edu.cn) |
| 英文摘要 | A neural network (NN)-based model is proposed to construct the potential energy surface of soot formation. Our NN-based model is proven to possess good scalability of O(N) and retain the ab initio accuracy, which allows the investigation of the entire evolution of soot particles with tens of nm from an atomic perspective. A series of NN-based molecular dynamics (NNMD) simulations are performed using a nanoreactor scheme to investigate the critical process in soot formation - the inception of PAH radicals. The results show that physical interaction enhances chemical inception, and such enhancement is observed for clusters of pi- and sigma-radicals, which are distinct from the dimer. We also observed that PAH radicals of similar to 400 Da can produce core-shell soot particles at a flame temperature, with a disordered core and outer shell of stacked PAHs, suggesting a potential physically stabilized soot inception mechanism. |
| WOS关键词 | POLYCYCLIC AROMATIC-HYDROCARBONS ; PARTICLES ; CHEMISTRY ; MECHANISM ; KINETICS ; FLAMES ; CARBON |
| 资助项目 | project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)[ZDKT21-01] ; National Natural Science Foundation of China[52106130] ; National Natural Science Foundation of China[21961122007] ; National Natural Science Foundation of China[51806016] |
| WOS研究方向 | Chemistry ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000888838200001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology) ; National Natural Science Foundation of China |
| 源URL | [http://ir.giec.ac.cn/handle/344007/37972]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Chen, Dongping |
| 作者单位 | 1.Minist Educ, Explos Protect & Emergency Disposal Technol Engn, Beijing 100081, Peoples R China 2.Chinese Acad Sci, Key Lab Renewable Energy, Guangzhou 510640, Peoples R China 3.Guangdong Prov Key Lab New & Renewable Energy Res, Guangzhou 510640, Peoples R China 4.State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China 5.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chu, Qingzhao,Wang, Chenguang,Chen, Dongping. Toward full ab initio modeling of soot formation in a nanoreactor[J]. CARBON,2022,199:87-95. |
| APA | Chu, Qingzhao,Wang, Chenguang,&Chen, Dongping.(2022).Toward full ab initio modeling of soot formation in a nanoreactor.CARBON,199,87-95. |
| MLA | Chu, Qingzhao,et al."Toward full ab initio modeling of soot formation in a nanoreactor".CARBON 199(2022):87-95. |
入库方式： OAI收割
来源：广州能源研究所
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