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Propagation of Uncertainty in Chemically Activated Systems

Summary: Propagation of Uncertainty in Chemically
Activated Systems
Ioannis P. Androulakis
Chemical and Biochemical Engineering Dept., Rutgers University, Piscataway, NJ 08854
Jeffrey M. Grenda and Timothy A. Barckholtz
Corporate Strategic Research, ExxonMobil Research and Engineering Company, Annandale, NJ 08801
Joseph W. Bozzelli
Chemistry Dept., New Jersey Institute of Technology, Newark, NJ 07102
DOI 10.1002/aic.10945
Published online July 17, 2006 in Wiley InterScience (www.interscience.wiley.com).
Chemically activated systems play an important role in combustion and atmospheric
chemistry. The overall reaction paths exhibit complex pressure and temperature depen-
dencies because each intermediate involves a coupled system of competing multistep
isomerization, dissociation, and stabilization paths. A number of estimation techniques
exist for deriving the required thermochemical and elementary kinetic input parameters
for rate coefficient estimation. The availability of high-level ab initio methods promises to
reduce the inaccuracies associated with older empirical methods. The objective of this
study is to evaluate the importance of the various thermochemical parameters entering the
rate coefficient calculation. We describe and illustrate a computational framework to
quantify the functional relationship between the thermochemical properties and the


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


Collections: Engineering; Biology and Medicine