Mechanism reduction during computer generation of compact reaction models

Abstract

One of the challenges in building reaction mechanisms using algorithms for auto-

Engineering approximations for activation energies in hydrogen transfer reactions

“…In recent years many investigators have attempted to develop Ž microkinetic models of complex chemical processes Broadbelt et al, 1994a,b;1995a,b, 1996Klinke et al, 1997;Susnow . et al, 1997;Truong, 1999;Virk, 1999 .…”

“…''similar'' reactions Boock, 1994;. Neurock, 1993;Watson et al, 1996 . Another approach is to treat E 0 and ␥ as adjustable parameters that can be fit to a p Ž the process being simulated Susnow et al, 1997;Klinke et . al., 1997 .…”

Reduced Kinetic Mechanism of n‐Heptane Oxidation in Modeling Polycyclic Aromatic Hydrocarbon Formation in Diesel Combustion

“…Ranzi et al [16] and Klinke and Broadbelt [17] review and discuss methodologies for reducing the complexity of extremely large (> thousand elementary steps) mechanisms. One aspect of mechanism reduction is lumping, whereby molecules or reactive intermediates that are chemically similar are lumped together to form a pseudo-component in the model.…”

Assembling gas-phase reaction mechanisms for high temperature inorganic systems based on quantum chemistry calculations and reaction rate theories

“…Thus, strategies must be incorporated to automatically include only the most important chemical species and isomers, as well as criteria for terminating the mechanism generation process. There are existing strategies for doing this [45][46][47], and these are being adapted and improved to meet the unique challenges encountered in the siliconhydrogen system [48].…”