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Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems

Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems Many natural and industrial processes involve a complex set of competing reactions that include several different species. Detailed kinetic modeling of such systems can shed light on the important pathways involved in various transformations and therefore can be used to optimize the process conditions for the desired product composition and properties. This review focuses on elucidating the various components involved in modeling the kinetics of pyrolysis and oxidation of polymers. The elementary free radical steps that constitute the chain reaction mechanism of gas-phase/nonpolar liquid-phase processes are outlined. Specification of the rate coefficients of the various reaction families, which is central to the theme of kinetics, is described. Construction of the reaction network on the basis of the types of end groups and reactive moieties in a polymer chain is discussed. Modeling frameworks based on the method of moments and kinetic Monte Carlo are evaluated using illustrations. Finally, the prospects and challenges in modeling biomass conversion are addressed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annual Review of Chemical and Biomolecular Engineering Annual Reviews

Unraveling Reaction Pathways and Specifying Reaction Kinetics for Complex Systems

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References (140)

Publisher
Annual Reviews
Copyright
Copyright © 2012 by Annual Reviews. All rights reserved
ISSN
1947-5438
eISSN
1947-5446
DOI
10.1146/annurev-chembioeng-062011-081108
pmid
22468596
Publisher site
See Article on Publisher Site

Abstract

Many natural and industrial processes involve a complex set of competing reactions that include several different species. Detailed kinetic modeling of such systems can shed light on the important pathways involved in various transformations and therefore can be used to optimize the process conditions for the desired product composition and properties. This review focuses on elucidating the various components involved in modeling the kinetics of pyrolysis and oxidation of polymers. The elementary free radical steps that constitute the chain reaction mechanism of gas-phase/nonpolar liquid-phase processes are outlined. Specification of the rate coefficients of the various reaction families, which is central to the theme of kinetics, is described. Construction of the reaction network on the basis of the types of end groups and reactive moieties in a polymer chain is discussed. Modeling frameworks based on the method of moments and kinetic Monte Carlo are evaluated using illustrations. Finally, the prospects and challenges in modeling biomass conversion are addressed.

Journal

Annual Review of Chemical and Biomolecular EngineeringAnnual Reviews

Published: Jul 15, 2012

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