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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-butadiene + CH3C≡CCH2·
Reaction order:   1
Temperature:   800 - 2300 K
Pressure:  1.01E-2 - 101 bar
Rate expression:   1.09x1025 [s-1] (T/298 K)-8.87 e-492457 [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 1.20E-11
900 1.58E-8
1000 4.48E-6
1100 4.19E-4
1200 1.72E-2
1300 3.77E-1
1400 5.06E0
1500 4.60E1
1600 3.06E2
1700 1.58E3
1800 6.59E3
1900 2.31E4
2000 6.95E4
2100 1.85E5
2200 4.41E5
2300 9.58E5