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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-butadiene1,3-Butadiene
Reaction order:   1
Temperature:   800 - 2300 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   2.31x1020 [s-1] (T/298 K)-6.20 e-346142 [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 1.27E-5
900 1.99E-3
1000 1.06E-1
1100 2.58E0
1200 3.52E1
1300 3.09E2
1400 1.92E3
1500 9.10E3
1600 3.46E4
1700 1.10E5
1800 3.00E5
1900 7.24E5
2000 1.58E6
2100 3.14E6
2200 5.79E6
2300 1.00E7