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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-butadiene2-butyne
Reaction order:   1
Temperature:   800 - 2300 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   8.25x1025 [s-1] (T/298 K)-10.81 e-409572 [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 3.46E-6
900 9.06E-4
1000 6.91E-2
1100 2.17E0
1200 3.54E1
1300 3.50E2
1400 2.36E3
1500 1.17E4
1600 4.52E4
1700 1.44E5
1800 3.87E5
1900 9.11E5
2000 1.91E6
2100 3.65E6
2200 6.41E6
2300 1.05E7