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Time-Integrated Pointers for Enabling the Analysis of Detailed Reaction Mechanisms

Summary: Time-Integrated Pointers for Enabling the
Analysis of Detailed Reaction Mechanisms
Ioannis P. Androulakis and Jeffrey M. Grenda
Corporate Strategic Research, ExxonMobil Research and Engineering, Annandale, NJ 08801
Joseph W. Bozzelli
Dept. of Chemistry, New Jersey Institute of Technology, Newark, NJ 07102
DOI 10.1002/aic.10263
Published online in Wiley InterScience (www.interscience.wiley.com).
A procedure for deriving time-integrated pointers to capture element transformations
during numerical integration runs, on complex chemical mechanisms, is introduced. The
principal advantage is that the resulting temporally integrated pointers allow derivation
of importance criteria; and these weight the contribution of all species and reactions
during the reaction interval. This approach quantifies the sources and sinks of reactions
active over a period of time in terms of element flux. It provides identification of key
reaction pathways and the derivation of a reduced skeletal representation at minimum
computational cost, in the elementary mechanism analysis. We extend the analysis to more
complex systems, such as burner-stabilized flames, that are governed by both reaction and
diffusion. Here, we illustrate how some reaction pathways are altered in the presence of
diffusion. Finally a new coupling of mechanism generation and mechanism reduction,
which significantly reduces the computational burden associated with automated kinetic


Source: Androulakis, Ioannis (Yannis) - Biomedical Engineering Department & Department of Chemical and Biochemical Engineering, Rutgers University


Collections: Engineering; Biology and Medicine