文献类型：期刊文献

英文题名：Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review

作者：Li, Guixiang[1];Zheng, Fangjuan[1];Huang, Qingfu[1];Wang, Junjie[1];Niu, Bo[1];Zhang, Yayun[1];Long, Donghui[1]

机构：[1]East China Univ Sci & Technol, Key Lab Specially Functional Mat Related Technol, Minist Educ, Shanghai 200237, Peoples R China

年份：2022

卷号：166

外文期刊名：JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

收录：;EI(收录号：20223212552211);WOS:【SCI-EXPANDED(收录号:WOS:000863470000004)】；

基金：This work was financially supported by National Natural Science Foundation of China (No. 22008073, No. 21878091, No. 22078100, No. 52102098) , Shanghai Sailing Program (No. 20YF1410600) , Funda- mental Research Funds for the Central Universities, and Shanghai Talent Development Fund (No. 2021026) .

语种：英文

外文关键词：ReaxFF MD; Pyrolysis mechanism; Force Field Optimization; Microcosmic mechanism

摘要：Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can describe the breakage and formation of bonds during the chemical reaction processes based on Bond-Order so as to explore the complex reaction mechanisms from microscale, which can offset experimental flaws. In this review, we attempt to provide an overview of the state-of-the-art advances in the pyrolysis process of coal, biomass, polymer and fuel at molecular level. First the major constituent elements, development, force field optimization, diverse application of ReaxFF MD is intro-duced. Then, the kinetics models, pyrolysis mechanisms and products reaction pathways of coal, biomass, polymer and fuel are discussed. In addition, the train and optimization of force field and post-processing of simulation are discussed, which can improve reaction analysis capability and provide new ideas to extract in-formation. We conclude the pyrolysis application using ReaxFF MD from microscopic level with an eye toward the future challenges and developments in those fields.