The Formation of Oxides of Nitrogen in some Oxy-Propane Flames

The N(4S) + O2(X3Σ−g) ↔ O(3P) + NO(X2Π) reaction: thermal and vibrational relaxation rates for the 2A′, 4A′ and 2A′′ states

“…One study was carried out at 1575 K 49 which is in quite good agreement within typical 56 uncertainties of 25% with the present simulations ( Fig. 4C) whereas the rate from an experiment at higher temperature (2880 K) 51 is larger than the rate from the present and earlier 2 simulations by about a factor of two. One possible explanation is that for experiments above T B 2000 K there is and a fit to a 3-parameter Arrhenius model (solid black line, for parameters see Table 2).…”

“…Table 2 Arrhenius 3-parameter model (eqn (10)) for 600 r T r 20 000 K for the forward (N( 4 S) + O 2 (X 3 S À g ) -O( 3 P) + NO(X 2 P)) and reverse (O interference between the O + N 2 and N + O 2 reactions and the analysis required a reaction network both of which introduce uncertainties in the rate. 51 For the reverse rate the present simulations accurately describe those measured experimentally. 52,53,56 The reverse rate (O + NO) in ref.…”

“…Results from VTST (green open triangle up), 9 ICVT (violet open square), 13 quantum (cyan open diamond) 48 and evaluation (blue solid line). 2 Experimental values are also reported in Panel C ((red solid right triangle), 49 (magenta solid circle), 50 (orange solid left triangle) 51 ) and Panel D ((blue solid right triangle), 52 (red solid triangle up), 53 (blue cyan line) 54 ) together with fits to experiment with errors (brown shaded areas in panels C 55 and D 56 ). Table 2 Arrhenius 3-parameter model (eqn (10)) for 600 r T r 20 000 K for the forward (N( 4 S) + O 2 (X 3 S À g ) -O( 3 P) + NO(X 2 P)) and reverse (O interference between the O + N 2 and N + O 2 reactions and the analysis required a reaction network both of which introduce uncertainties in the rate.…”

Monte Carlo modeling of nitric oxide formation based on quasi-classical trajectory calculations

“…Finally, the thermally averaged rate coefficients of the QCT and GCE models are compared with rates computed using recommended Arrhenius parameters 15,16 and experimental data [17][18][19] in Fig. 8.…”

Simulation of hypersonic flows using a detailed nitric oxide formation model

“…However, the emphasis of the paper is mostly on the implementation of an advanced model for reaction ͑1͒ in a computational fluid dynamics ͑CFD͒ code. The first Zeldovich reaction ͓reaction ͑1͔͒, although much studied experimentally [6][7][8][9][10][11] in the combustion temperature range ͑TϽ5000 K͒, has not been investigated at higher temperatures and under nonequilibrium conditions. Recently, an extensive quasiclassical trajectory ͑QCT͒ study of this reaction was completed by the authors, 12-14 based on accurate ab initio potential energy surfaces.…”