Lam K. Huynh1, Hongzhi R. Zhang2, Eric G. Eddings2, Adel F. Sarofim3, Phillip R. Westmoreland4, and Thanh N. Truong5. (1) Mechanical Engineering Department, University of Michigan, 2024 G.G. Brown, 2350 Hayward st., Ann Arbor, MI 48105, (2) Dept. of Chemical Engineering, University of Utah, 50 So. Central Campus Drive, 3290 MEB, Salt Lake City, UT 84112-9203, (3) Chemical Engineering, University of Utah, Salt Lake City, UT 84112, (4) University of Massachusetts Amherst, Department of Chemical Engineering, 157A Goessmann; 686 N Pleasant, Amherst, MA 01003-9303, (5) Chemistry Department, University of Utah, 315 S. 1400 E., Rm. 2020, Salt Lake City, UT 48104
Kinetics of enol generation from propene has been predicted in an effort to understand the recently discovered presence of enols in flames. A potential energy surface was computed by CCSD(T)/cc-pVDZ//B3LYP/cc-pVTZ calculations. Rate constants of different product channels and branching ratios were then calculated using the Master Equation. Of the two enol products, ethenol is dominant over propenol, and its pathway is also the dominant pathway for the addition reactions to form bimolecular products. In the temperature range considered, hydrogen abstraction proved more significant than the addition reactions in the overall rate by a branching ratio of more than 90%. Calculated rate constants of enol formation were included in the Utah Surrogate Mechanism to model the enol profile in a cyclohexane premixed flame. The extended model shows consistency with experimental data with a small contribution (5%) of ethenol formation from OH + propene reaction.