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The thermal decomposition of n ‐hexane
Author(s) -
Ebert K. H.,
Ederer H. J.,
Isbarn G.
Publication year - 1983
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550150508
Subject(s) - chemistry , isomerization , product distribution , kinetic energy , hexane , pyrolysis , kinetics , thermal decomposition , thermodynamics , decomposition , elementary reaction , chemical kinetics , atmospheric temperature range , gas chromatography , range (aeronautics) , computational chemistry , organic chemistry , chromatography , catalysis , physics , materials science , quantum mechanics , composite material
The kinetics of the pyrolysis of n ‐hexane was studied in a conventional static reactor over a temperature range of 650–840 K. The overall reaction is essentially first order with the kinetic parameters A = 10 13.92 s −1 and E A = 260.3 kJ/mol. The distributions of the main products were analyzed by gas chromatography. A reaction model involving 240 elementary reactions was developed to describe the experimental rate data. The agreement of the model with experimental data was surprisingly good over a wide range of temperatures and pressures and up to medium extents of conversion. Methods for sensitivity studies based upon the quasi‐stationary‐state assumption (QSSA) were developed, and for a number of more detailed effects, such as self‐inhibition, explanations could be given. It was also shown that the hexyl isomerization reactions influence strongly the product distribution. The outstanding capability of kinetic modeling with computer simulations in handling complex kinetic systems is demonstrated.