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Author(s):   Huang, C.; Yang, B.; Zhang, F.
Title:   Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors
Journal:   Combust. Flame
Volume:   184
Page(s):   167 - 175
Year:   2017
Reference type:   Journal article
Squib:   2017HUA/YAN167-175

Reaction:   ·CH3 + ·CH2C≡CH1,2-butadiene
Reaction order:   2
Temperature:   200 - 2500 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants are presented in a graphical format.

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