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Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Cai, J. H.; Yuan, W. H.; Ye, L. L.; Cheng, Z. J.; Wang, Y. Z.; Zhang, L. D.; Zhang, F.; Li, Y. Y.; Qi, F.
Title:   Experimental and kinetic modeling study of 2-butanol pyrolysis and combustion
Journal:   Combust. Flame
Volume:   160
Page(s):   1939 - 1957
Year:   2013
Reference type:   Journal article
Squib:   2013CAI/YUA1939-1957

Reaction:   CH3CH2C(·)(OH)CH3·CH3 + CH2=C(OH)CH3
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   7.86x1013 [s-1] (T/298 K)-4.19 e-103504 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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 (5 - 76000 Torr). The quoted expression is for 760 Torr. A kinetic model was created to describe experimental results of 2-butanol pyrolysis.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 2.19E5
900 7.54E5
1000 1.93E6
1100 4.02E6
1200 7.17E6
1300 1.14E7
1400 1.65E7
1500 2.24E7
1600 2.87E7
1700 3.52E7
1800 4.16E7
1900 4.78E7
2000 5.35E7