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PROCESS SYSTEMS ENGINEERING Design of Flexible Reduced Kinetic Mechanisms

Design of Flexible Reduced Kinetic Mechanisms
Avinash R. Sirdeshpande and Marianthi G. Ierapetritou
Dept. of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey,
Piscataway, NJ 08854
Ioannis P. Androulakis
Corporate Strategic Research, ExxonMobil Research and Engineering, Annandale, NJ 08801
Reduced mechanisms are often used in place of detailed chemistry because the com-
putational burden of including all the species continuity equations in the reactor model
is unreasonably high. Contemporary reduction techniques produce mechanisms that
depend strongly on the nominal set of problem parameters for which the reduction is
carried out. Effects of 家riability in these parameters on the reduced mechanism are the
focus of this work. The range of 家lidity of a reduced mechanism is determined for
家riations in initial conditions. Both sampling approaches and quantitati容 measures of
feasibility, such as the flexibility index and the con容x hull formulation, are employed.
The in容rse problem of designing a reduced mechanism that co容rs the desired range of
initial conditions is addressed using a multiperiod approach. The effect of the 家lue of a
user-defined tolerance parameter, which determines whether the predictions made by the
reduced mechanism are acceptable, is also assessed. The analytical techniques are illus-
trated with examples from the literature.


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


Collections: Biology and Medicine; Engineering