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Molecular dynamics study of waste tire pyrolysis: Focus on intermediate product evolution and sulfur migration law

文献类型：期刊论文

作者Qi, Jingwei1,2; Wang, Yijie3; Xu, Pengcheng2; Hu, Ming4; Huhe, Taoli1,6; Ling, Xiang1; Yuan, Haoran5; Li, Jiadong7; Chen, Yong1,5
刊名JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
出版日期2024-12-01
卷号12期号:6页码:13
关键词Reactive molecular dynamics Tire pyrolysis Migration law of sulfur-containing pollutants Evolution of intermediate production
ISSN号2213-2929
DOI10.1016/j.jece.2024.114633
通讯作者Qi, Jingwei(qijw@ebchinaintl.com.cn) ; Yuan, Haoran(yuanhr@ms.giec.ac.cn)
英文摘要With the rapid development of the automotive industry, the large number of waste tires poses significant environmental and health pressures. Pyrolysis technology offers a way to resourcefully utilize waste tires by converting them into pyrolysis oil, pyrolysis gas, and pyrolysis char, which has promising application prospects. However, there are still considerable challenges in the application of this technology, such as unclear reaction mechanisms and the high sulfur content of the products, which limit its practical implementation. Although some research has elucidated the pyrolysis mechanisms, there remain significant gaps in understanding the evolution paths of key intermediate and final products, as well as the detailed migration and transformation patterns of sulfur. This study uses reactive molecular dynamics simulation to investigate the pyrolysis process of tires. A three-dimensional polymer molecular model was constructed to study the pyrolysis process of waste tires at different temperatures, focusing on the evolution of key products, intermediate products, and sulfur-containing components. The results indicate that CH4 and & sdot;CH3 radicals collide with unsaturated hydrocarbons through carbon-hydrogen transfer reactions and radical chain reactions, leading to polymerization. During the initial stage of pyrolysis, sulfur primarily exists in the form of sulfur-containing hydrocarbons (CHS). As pyrolysis progresses, the quantity of CHS decreases. With increasing pyrolysis temperature, the proportion of sulfur in the S form far exceeds that of CHS. At a pyrolysis temperature of 3000 K, the proportion of S is 64 %, while the proportion of CHS is 23 %.
WOS关键词RUBBER
WOS研究方向Engineering
语种英语
WOS记录号WOS:001352887900001
出版者ELSEVIER SCI LTD
源URL[http://ir.giec.ac.cn/handle/344007/43467]  
专题中国科学院广州能源研究所
通讯作者Qi, Jingwei; Yuan, Haoran
作者单位1.Nanjing Tech Univ, Sch Mech & Power Engn, Nanjing 211816, Peoples R China
2.Everbright Environm Res Inst Nanjing Co Ltd, Nanjing 210000, Peoples R China
3.China Univ Petr, Beijing 102249, Peoples R China
4.Everbright Greentech Technol Serv Jiangsu Ltd, Nanjing 210000, Peoples R China
5.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China
6.Changzhou Univ, Changzhou 213164, Peoples R China
7.China Univ Petr, Qingdao 266580, Peoples R China
推荐引用方式
GB/T 7714		 Qi, Jingwei,Wang, Yijie,Xu, Pengcheng,et al. Molecular dynamics study of waste tire pyrolysis: Focus on intermediate product evolution and sulfur migration law[J]. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING,2024,12(6):13.
APA Qi, Jingwei.,Wang, Yijie.,Xu, Pengcheng.,Hu, Ming.,Huhe, Taoli.,...&Chen, Yong.(2024).Molecular dynamics study of waste tire pyrolysis: Focus on intermediate product evolution and sulfur migration law.JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING,12(6),13.
MLA Qi, Jingwei,et al."Molecular dynamics study of waste tire pyrolysis: Focus on intermediate product evolution and sulfur migration law".JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING 12.6(2024):13.

入库方式： OAI收割

来源：广州能源研究所

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