Computer Aided Design of Complex Chemical Mechanisms for Combustion Applications

Introduction Combustion, in technical applications, occurs under turbulent flow conditions. In modeling combustion devices with numerical tools it is necessary to consider the interaction of chemistry and flow. Chemistry-flow interaction models are demanding in both, computational time and memory. Thus, they limit the number of chemical species that can be explicitly taken into account. Technical fuels are mixtures of aliphatic and aromatic hydrocarbons that introduce chemical mechanism with hundreds of species and thousands of reactions. These numbers make it difficult to compile, analyze or optimize such mechanism; they make it impossible to use these mechanisms together with computational fluid dynamical (CFD) programs. In addition to computational tools for mechanism generation, analysis and optimization, a variety of reduction methods are needed to lump parallel reaction paths, to detect unnecessary reactions and species, and to simplify the model equations for species reacting on time scales that are much shorter than the relevant physical time scales. In this paper an overview over available methods and their interaction is given.