Evaluated Kinetic Data for Combustion Modeling. Supplement I

Abstract

This compilation updates and expands a previous evaluation of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref. Data 21, 411 (1992)]. The work has been carried out under the auspices of the European Community Energy Research and Development Program. Data sheets are presented for some 78 reactions and two tables in which preferred rate parameters are presented for reactions of ethyl, i-propyl, t-butyl, and allyl radicals are given. Each data sheet sets our relevant thermodynamic data, experimental kinetic data, references, and recommended rate parameters with their error limits. A table summarizing the recommended rate data is also given. The new reactions fall into two categories: first, to expand the previous compilation relating largely to the combustion in air of methane, ethane and aromatic compounds; and second, provide data for some of the key radicals involved in the combustion of higher alkanes.

Communication: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X3Σg−) + N(4S) reaction at temperatures relevant to the hypersonic flight regime

“…5,6 electronic states for higher temperature is minor. The forward rate coefficients from this work have been validated against theoretical results from previous works [15][16][17] and the present ansatz provides a generic computational framework for obtaining such data from computation. …”

“…(8) with parameters A = 6.87 × 10 8 cm 3 s −1 mol −1 K −n , E a = 1.9 × 10 4 kcal/mol, and n = 1.13. 16 Bose et al reported rate coefficients k − (T) for the reverse reaction based on QCT on the 2 A ′ and 4 A ′ PESs for temperatures ranging from 1000 to 14 000 K. 17 In order to obtain the forward reaction rate coefficients using Eq. (1), these data were combined with CEA data 5,6 for the equilibrium rates K(T) (available from 300-20 000 K).…”

The Kinetics of the Reaction of H Atoms with C4F6

“…For comparison, H + ethylene has E a ≈ 9 kJ mol -1 in the high-pressure limit at 298 K. 18 The computational results in Table 2 confirm the presence of significant barriers along both H-atom addition pathways.…”

Catalytic Decomposition of H2O(D2O) on a Heated Ir Filament to Produce O and OH(OD) Radicals

“…Gas-phase reactions may be ignored since H 2 O molecules are unreactive to radical species at moderate temperatures. Thermal decomposition of H 2 O in the gas phase is slow [27]. Reactions between radical species in the gas phase can be ignored because of their low densities.…”