Kinetics, chemical model for

An accurate knowledge of the thermochemical properties of species, i.e., AHf(To), S Tq), and c T), is essential for the development of detailed chemical kinetic models. For example, the determination of heat release and removal rates by chemical reaction and the resulting changes in temperature in the mixture requires an accurate knowledge of AH and Cp for each species. In addition, reverse rates of elementary reactions are frequently determined by the application of the principle of microscopic reversibility, i.e., through the use of equilibrium constants, Clearly, to determine the knowledge of AH[ and S for all the species appearing in the reaction mechanism would be necessary. 

In the preceding chapters, the theory of elementary reactions was discussed. The chemical processes occurring in chemically reacting flows usually proceed by a series of elementary reactions, rather than by a single step. The collection of elementary reactions defining the chemical process is called the mechanism of the reaction. When rate constants are assigned to each of the elementary steps, a chemical kinetic model for the process has been developed. 

When the kinetic model has been established, it is tested against data from selected non-reaction-specific or global experiments. These experiments provide information on the behavior of certain reaction systems, for instance mixtures of fuel and oxidizer. They usually require a complex chemical kinetic model for interpretation. The process must be studied either under transport-free conditions, such as in plug-flow or stirred-tank reactors, or under conditions in which the transport phenomena can be modeled very precisely, such as under laminar flow conditions. This way computer predictions become influenced primarily by parameters in the chemical kinetic model. 

The SNCR reaction has been studied extensively, and the detailed chemistry is fairly well established. Use the provided chemical kinetic model for SNCR (SNCR.mec [276]) together with a plug-flow code to assess the potential of SNCR in reducing NO in the municipal solid waste (MSW) facility, based on the available technical information. Determine the preferred agent injection location and the optimum NH3/NO ratio, with the restriction that the NH3 slip must not exceed 15 ppm. 

R.P. Lindstedt and L.Q. Maurice. Detailed Chemical Kinetic Model for Aviation Fuels. J. Propulsion Power, 16 187-195,2000. 

Edelman, R. B. Fortune, 0. F. "A Quasi-Global Chemical Kinetic Model for the Finite-Rate Combustion of Hydrocarbon Fuels With Application to Turbulent Burning and Mixing in Hypersonic Engines and Nozzles" AIAA Paper 69-86, AIAA,... 

H. Li, D.H. Miller and N.P. Cernansky, Development of a Reduced Chemical Kinetic Model for Prediction of Preignition Reactivity and Autoignition of Primary Reference fuels, SAE Technical Paper 960498 (1996). 

T. A. Michalske, B. C. Bunker, A Chemical Kinetics Model for Glass Fracture, / Am. 

We have formulated a chemical kinetic model for the Thermal De-NOx process that satisfactorily predicts the NO removed and the N2O and NO2 produced by the process over a range of temperatures and initial oxygen concentrations. The new feature of the mechanism is that NO2 appears as an essential intermediate in the reaction scheme. It is formed as a consequence of NNH reacting with molecular oxygen,... 

The pu ose of the present investigation now is clear. We wish to construct a chemical kinetic model for Thermal De-NO in which the lifetime of NNH is short, at least less than the upper limit set by the experiments of Selgren et al We want to test this model against the experiments of Kasuya et al for formation of NO2 and N2O, all as for NO removal. 

J. A. Miller, M. C. Branch, and R. J. Kee, A Chemical Kinetic Model for the Selective Reduction of Nitric Oxide by Ammonia , Sandia National Laboratories Report SAND 80-8635 (1980). 

Worsnop DR, Morris JW, Shi Q, Davidovits P, Kolb CE (2002) A chemical kinetic model for reactive transformations of aerosol particles. Geophys Res Lett 29(20) 1996... 

A detailed chemical kinetic model for the selective reduction of NO by NH3 is given in [33]. The narrow temperature window (see above) for the process can be explained with a simplified reaction path diagram for the thermal DeNO process as follows... 

Battin-Leclerc, F., Blurock, E., Simmie, J. (eds.) Development of Detailed Chemical Kinetic Models for Cleaner Combustion. Springer, Heidelberg (2013)... 

Battin-Leclerc, F. Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates. Prog. Energy Combust. Sci. 34, 440-498 (2008)... 

N.M. Marinov, C.K. Westbrook, W.J. Pitz, Detailed and Global Chemical Kinetics Model for Hydrogen. Lawrence Livermore National Laboratory, Preprint UCRL-JC-120677, 1995... 

Marinov NM. A detailed chemical kinetic model for high temperature ethanol oxidation. IntJ Chem Kinet. March 1999 31 183—220. 

Sitnmie JM. Detailed chemical kinetic models for the combustion of hydrocarbon fuels. Prog Energy Combust Sci. 2003 29 599-634. 

The novelty in the aforementioned studies is the use of a comprehensive numerical model for the investigation of catalytic microscale reactors which includes, for the first time in the literature, detailed heterogeneous and homogeneous chemical reaction mechanisms, two-dimensional treatment for both the gas and solid wall phases and surface radiation heat transfer, under both steady and transient (quasisteady) conditions. Moreover, a validated chemical kinetics model for the coupled catalytic and gas-phase combustion of propane (a fuel of particular interest for portable applications) is presented for the first time. 

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