Hydrogen combustion, modeling

ZadOT, J., Zsely, LG., Turanyi, T. Investigation of the correlation of sensitivity vectors of hydrogen combustion models. Int. J. Chem. Kinet. 36, 238-252 (2004)... 

The rate constant data for the reactions that follow in this appendix are presented as sets of chemical mechanisms for describing high-temperature oxidation of various fuels, increasing in complexity from hydrogen to ethane. The order of their presentation follows the hierarchical approach to combustion modeling described by Westbrook and Dryer Pmg. Energy Combust. ScL, 10,1,1084), and includes the following tables. 

Venetsanos, A., Huld, T., Adams, P., Bartzis, J. (2003). Source, dispersion and combustion modelling of an accidental release of hydrogen in an urban environment. /. Hazardous Mat. A105,1-25. 

L.J. Clifford, A.M. Mime, T. Tur nyi and D. Boulton, An Induction Parameter Model for Shock-Induced Hydrogen Combustion Simulations, Comb, and Flame (1996) in press. 

BREITUNG, W., REDLINGER, R., A Model for Structural Response to Hydrogen Combustion Loads in Severe Accidents, Nucl. Tech. Ill (1995) 420-425. BREITUNG, W., KOTCHOURKO, A., Numerische Simulation von turbulenten Wasserstoff-Verbrennungen bei schweren Kemreaktorunfallen, FZK-Nachrichten 28 (1996) 175-191. 

TAMANINI, F., URAL, E.A., CHAFFEE, J.L., Hydrogen Combustion Experiments in a 1/4-Scale Model of a Nuclear Power Plant Containment, (22nd Int. Symp. on Combustion, Seattle, 1988) The Combustion Institute (1988) 1715-1722. 

The Battelle k-c model BASSIM originally designed for hydrogen combustion in nuclear containments (see section 3.4.5.) was also applied to the above mentioned LH2 spill experiments conducted by the BAM, Berlin, for predictive calculations providing reasonable qualitative results for 3D effects of hydrogen dispersion behavior [94]. 

The phenyl radical is formed in combustion and oxidation systems by abstraction of a hydrogen atom from benzene by a number of active radical species. Unimolecular reaction of the energized and stabilized PhOO radical lead to chain branching reactions and new products that need to be included in detailed combustion models. Analysis and determination of thermochemical parameters, transition state structures and kinetic parameters of important reaction paths of the phenyl radical + O2 reaction system are reported in this chapter. 

Li, J., Zhao, Z., Kazakov, A., Dreyer, F.L.(2004). An updated comprehensive kinetic model of hydrogen combustion. International Journal of Chemical Kinetics, Vol. 36, pp566-75. 

Massias, A., Diamantis, D., Mastorakos, E. Goussis, D.A. (1999). Global Reduced Mechanisms for Methane and Hydrogen Combustion with Nitric Oxide Formation Constructed with CSP Data, Combust Theory Modelling, Vol. 3, pp. 233-257. 

As stated before (p. 190), the hydrogen combustion is one of the reactions providing the experimental data underlying the theory of branched chain reactions. However, the basic features of this reaction are also inherent in the combustion of other gases. Consequently, the hydrogen combustion can be taken as a model reaction, to some or other extent representing combustion in general. 

As stated above, intemiediates are fonned within most reaction systems, and hence, in order to define the time-dependent dynamics of a system accurately, a reaction model should include steps where such intermediates are formed from reactants and then go on to form products. For example, detailed reaction mechanisms for the oxidation of hydrogen [see e.g. O Conaire et al. (2004), Konnov (2008), Hong et al. (2011), Burke et al. (2012), Varga et al. (2015)] contain not only the reactants (H2 and O2) and the product (H2O) but also several intermediates (H, O, OH, HO2, H2O2), which are present in the 30-40 reaction steps considered. Any hydrogen combustion mechanism should contain the following reaction steps ... 

Chiavazzo, E., Karlin, I.V., Frouzakis, C.E., Boulouchos, K. Method of invariant grid for model reduction of hydrogen combustion. Proc. Combust. Inst. 32, 519-526 (2009)... 

Clifford, L.J., Milne, A.M., Turanyi, T., Boulton, D. An induction parameter model for shock-induced hydrogen combustion simulations. Combust. Flame 113, 106-118 (1998)... 

You, X.Q., Packard, A., Frenklach, M. Process infoimatics tools for predictive modeling hydrogen combustion. Int. J. Chem. Kinet 44, 101-116 (2012)... 

In addition to many bimolecular reactions of the radical, the uni-molecular hydrogen decomposition reaction is important in many combustion models. Seery and Bowman, McKellar and Norrish, and Fifer have all found the reaction HCO 4- M -> H 4- CO + M to be important in analytical models that describe the oxidation of formaldehyde. 

GASFLOW models geometrically complex containments, buildings, and ventilation systems with multiple compartments and internal structures. It calculates gas and aerosol behavior of low-speed buoyancy driven flows, diffusion-dominated flows, and turbulent flows dunng deflagrations. It models condensation in the bulk fluid regions heat transfer to wall and internal stmetures by convection, radiation, and condensation chemical kinetics of combustion of hydrogen or hydrocarbon.s fluid turbulence and the transport, deposition, and entrainment of discrete particles. 

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