Publications

Unimolecular dissociation of hydroxypropyl and propoxy radicals

Zador, Judit Z.; Miller, James A.

Unimolecular pressure- and temperature-dependent decomposition rate coefficients of radicals derived from n- and i-propanol by H-atom abstraction are calculated using a time-dependent master equation in the 300-2000 K temperature range. The calculations are based on a C3H7O potential energy surface, which was previously tested successfully for the propene + OH reaction. All rate coefficients are obtained with internal consistency with particular attention paid to shallow wells. After minor adjustments very good agreement with the few available experimental results is obtained. Several interesting pathways are uncovered, such as the catalytic dehydration, well-skipping reactions and reactions forming enols. The results of the calculations can be readily used in CHEMKIN simulations or to assess important channels for higher alcohols. © 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.