Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics
文献类型：期刊论文
| 作者 | Zheng, Mo1,3; Li, Xiaoxia1,2,3; Bai, Jin2,4; Guo, Li1,2,3 |
| 刊名 | Fuel
 |
| 出版日期 | 2022-11-01 |
| 卷号 | 327 |
| 关键词 | Cracking (chemical) - Indicators (chemical) - Mapping - Molecular dynamics - Reaction kinetics - Structure (composition) - Temperature - Thermogravimetric analysis |
| ISSN号 | 162361 |
| DOI | 10.1016/j.fuel.2022.125089 |
| 英文摘要 | The relationship between the coal chemical structure and its thermal reactivity is vital to understand coal pyrolysis behaviors. In order to explore chemical structure effects on pyrolysis process, five large-scale coal models of different ranks were constructed and simulated with ReaxFF MD simulations by a combined approach of high performance computing and cheminformatics based reaction analysis in this work. The qualitative temperature mapping results between ReaxFF MD simulations and thermogravimetry experiments were obtained for the first time through the detected covalent bond breaking, which suggests a promising scheme to map the simulation results to the real world. Importantly, the typical structures in coal can be used as the indicators to predict pyrolysis stages, weight loss profiles and major pyrolyzate distributions from the atomistic level. The starting temperature of coal thermal decomposition is anchored by the parameters of falO in 13C NMR representing alkyl ether amounts; and the largest phenol tar generation links closely to the faP NMR parameter; meanwhile methoxy groups determine the initial generation of CH3 radicals and CH4 at relatively low temperature. Additionally, the dynamic profiles of Car-Car bonds and the second increasing trend for CH3 radicals have strong relationship with recombination reactions. With the reasonable coal structures, the large-scale ReaxFF MD simulation alone can complement experimental observation comprehensively to understand the complex coal thermal chemistry and used as a preliminary screening approach to select the coal type or rank for industrial utilization. 漏 2022 Elsevier Ltd |
| 学科主题 | Coal |
| 项目编号 | Mo Zheng reports financial support was provided by State Key Laboratory of Multiphase Complex Systems. Mo Zheng reports financial support was provided by Chinese Academy of Sciences State Key Laboratory of Coal Conversion. Jin Bai reports financial support was provided by Chinese Academy of Sciences State Key Laboratory of Coal Conversion. Mo Zheng reports financial support was provided by Youth Innovation Promotion Association CAS.This work was financially co-supported by China&rsquo ; s State Key Laboratory of Multiphase Complex Systems ( MPCS-2021-A-08 ), the Foundation of State Key Laboratory of Coal Conversion ( J21-22-301 ), and Youth Innovation Promotion Association CAS (2020051). |
| 出版者 | Elsevier Ltd |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61258]  |
| 作者单位 | 1.State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.University of Chinese Academy of Sciences, Beijing; 100049, China 3.Innovation Academy for Green Manufacture, Chinese Academy of Sciences, 100190, China 4.State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan; 030001, China |
| 推荐引用方式 GB/T 7714 | Zheng, Mo,Li, Xiaoxia,Bai, Jin,et al. Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics[J]. Fuel,2022,327. |
| APA | Zheng, Mo,Li, Xiaoxia,Bai, Jin,&Guo, Li.(2022).Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics.Fuel,327. |
| MLA | Zheng, Mo,et al."Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics".Fuel 327(2022). |
入库方式： OAI收割
来源：过程工程研究所
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