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The kinetics modeling and reactor simulation of propylene chlorination reaction process
Author(s) -
Li Ming,
Han Luchang,
Luo Xiao,
Luo He'an
Publication year - 2021
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.17341
Subject(s) - kinetics , chemical kinetics , chemistry , reaction mechanism , work (physics) , thermodynamics , atmospheric temperature range , hydrogen atom abstraction , mechanism (biology) , reaction rate , process (computing) , hydrogen , chemical engineering , materials science , catalysis , organic chemistry , physics , computer science , engineering , quantum mechanics , operating system
The kinetics experiments of fast reaction process of propylene chlorination at low temperature (30–90°C) and high temperature (420–480°C) are respectively conducted, and the corresponding reaction mechanisms and kinetics models are proposed. The radical mechanism at high temperature and the molecular mechanism at low temperature are found to be most likely with the experimental results. Specifically, the kinetics model, firstly considering the reversible reaction step of forming C 3 H 6 Cl · and direct hydrogen abstraction of forming C 3 H 5 · , shows better agreement with the experimental data. Furthermore, the critical reaction temperature T critical is firstly proposed to determine the dominant reaction mechanism in different conditions, and correspondingly the combination method of the high‐temperature and low‐temperature kinetics models has been adopted for tubular reactor simulation, which can reasonably reflect the influence of wide variation range of temperature in the reactor and guide the industrial reactor design in the further work.