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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:   1,2-butadieneC2H4 + CH2=C
Reaction order:   1
Temperature:   800 - 2300 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   7.1x1020 [s-1] (T/298 K)-6.96 e-378987 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
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. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 1.32E-7
900 3.27E-5
1000 2.49E-3
1100 8.08E-2
1200 1.39E0
1300 1.48E1
1400 1.08E2
1500 5.88E2
1600 2.51E3
1700 8.78E3
1800 2.62E4
1900 6.81E4
2000 1.58E5
2100 3.33E5
2200 6.46E5
2300 1.17E6