Analysis of reaction mechanisms through stochastic simulation

Stochastic approaches have been widely employed for simulating the dynamics of complex reacting systems. These approaches allow the structure of a com plex mechanism and its dynamics to be analysed easily, since evolution is d iscretized and the main reaction paths can be clearly identified. Other fea tures of the mechanism, such as closed reaction sequences and key species, may be identified by statistical analysis of the sequence of steps. The tec hnique is explained by the application to a standard mechanism for homogene ous NOx removal through NH3 (Thermal DeNO(x), including 73 reversible react ions. NO reduction is shown to take place thanks to a few reaction cycles d riven by a limited number of key radicals.. i.e. H, OH, O, NH2, N2H, HNO. ( C) 2001 Elsevier Science Ltd. All rights reserved.