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Titolo:
Computer construction of detailed chemical kinetic models for gas-phase reactors
Autore:
Green, WH; Barton, PI; Bhattacharjee, B; Matheu, DM; Schwer, DA; Song, J; Sumathi, R; Carstensen, HH; Dean, AM; Grenda, JM;
Indirizzi:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139MIT, Dept Chem Engn, Cambridge, MA 02139 USA Colorado Sch Mines, Dept Chem Engn, Golden, CO 80401 USA Colorado Sch Mines Golden CO USA 80401 pt Chem Engn, Golden, CO 80401 USA ExxonMobil Res & Engn Co, Annandale, NJ 08801 USA ExxonMobil Res & Engn Co Annandale NJ USA 08801 , Annandale, NJ 08801 USA
Titolo Testata:
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
fascicolo: 23, volume: 40, anno: 2001,
pagine: 5362 - 5370
SICI:
0888-5885(20011114)40:23<5362:CCODCK>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
COMPLEX-REACTION SYSTEMS; REACTION-MECHANISMS; GENERATION; OXIDATION; REDUCTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Engineering, Computing & Technology
Citazioni:
55
Recensione:
Indirizzi per estratti:
Indirizzo: Green, WH MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139 t Chem Engn, Cambridge, MA 02139 USA
Citazione:
W.H. Green et al., "Computer construction of detailed chemical kinetic models for gas-phase reactors", IND ENG RES, 40(23), 2001, pp. 5362-5370

Abstract

The combustion, oxidation, and pyrolysis chemistry of even simple light hydrocarbons can be extremely complex, involving hundreds or thousands of kinetically significant species. Even relatively minor species can play an important role in the formation of undesirable emissions and byproducts, and their properties and reactions need to be modeled in some detail in order tomake accurate predictions. In many technologically important applications,the reaction chemistry is closely coupled with the mixing and heat flow, dramatically increasing the computational difficulty. The most reasonable way to deal with this complexity is to use a computer not only to solve the simulation numerically, but also to construct the model in the first place. We are developing the methods needed to make this sort of computer-aided kinetic modeling feasible for real systems. The computer is used to calculatemost of the molecular properties and rate parameters in the model by a variety of quantum- and group-additivity-based techniques. We summarize our new computer methods for modeling the pressure dependence (falloff and chemical activation) of gas-phase reactions. Our approach to determining the optimal reduced kinetic models for various reaction conditions is discussed, Adaptive-chemistry methods that allow one to solve detailed macroscopic reacting flow simulations involving hundreds of species are outlined.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 26/09/20 alle ore 03:14:52