Time‐integrated species flux analysis: A novel method for kinetic reduction and pathway analysis in pyrolysis process

• Published in: AIChE journal 2024-10, Vol.70 (10), p.n/a
• Main Authors: Shen, Yudong, Mao, Yaoliang, Hong, Xiaodong, Yang, Yao, Ren, Yu, Wang, Jingdai, Yang, Yongrong, Kay Lup, Andrew Ng, Liao, Zuwei
• Format: Article
• Language: English
• Subjects: Butanol; chemical kinetic mechanism; Cracking (chemical engineering); Fluctuations; Free radicals; global reaction pathway analysis; Hexanes; Hydroxyl radicals; Kinetics; Mathematical models; Pyrolysis; Reaction kinetics; reaction network reduction; Species; time‐integrated species flux analysis (TSFA) algorithm
• ISSN: 0001-1541; 1547-5905
• DOI: 10.1002/aic.18532

A time‐integrated species flux analysis (TSFA) method for the systematic reduction of large detailed kinetics in the pyrolysis process is proposed. The obtained reaction paths are based on the species flux throughout temporal evolutions rather than at transitory moments. This allows considering species flux at different reaction moments. The proposed strategy is verified by experiments and numerical simulation of the cracking process of n‐hexane and n‐butanol. The kinetics of n‐hexane cracking was reduced from the original 328 species to 94 species, while the resulting product yield difference is less than 1.5%. In addition, a global reaction pathway of n‐butanol pyrolysis was discovered. Compared with literature reports, we found that hydroxyl radicals also played an important role in n‐butanol pyrolysis. The proposed framework provides a new strategy for simplifying large‐scale reaction kinetics and conducting global reaction pathway analysis in the pyrolysis process.