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Titolo:
Kinetic analysis of complex chemical activation and unimolecular dissociation reactions using QRRK theory and the modified strong collision approximation
Autore:
Chang, AY; Bozzelli, JW; Dean, AM;
Indirizzi:
Exxon Res & Engn Co, Corp Res Labs, Annandale, NJ 08801 USA Exxon Res & Engn Co Annandale NJ USA 08801 Labs, Annandale, NJ 08801 USA
Titolo Testata:
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
, volume: 214, anno: 2000,
parte:, 11
pagine: 1533 - 1568
SICI:
0942-9352(2000)214:<1533:KAOCCA>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
FALL-OFF RANGE; RATE CONSTANTS; MOLECULAR-OXYGEN; AB-INITIO; VINYL; PRESSURE; RADICALS; O-2; COMBUSTION; PREDICTION;
Keywords:
rate coefficient prisdiction; chemical activation; kinetics;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
32
Recensione:
Indirizzi per estratti:
Indirizzo: Dean, AM Exxon Res & Engn Co, Corp Res Labs, Route 22 E, Annandale, NJ 08801 USA Exxon Res & Engn Co Route 22 E Annandale NJ USA 08801 J 08801 USA
Citazione:
A.Y. Chang et al., "Kinetic analysis of complex chemical activation and unimolecular dissociation reactions using QRRK theory and the modified strong collision approximation", Z PHYS CHEM, 214, 2000, pp. 1533-1568

Abstract

A method to predict temperature and pressure-dependent rate coefficients for complex bimolecular chemical activation and unimolecular dissociation reactions is described. A three-frequency version of QRRK theory is developedand collisional stabilization is estimated using the modified strong-collision approximation. The methodology permits analysis of reaction systems with an arbitrary degree of complexity in terms of the number of isomer or product channels. Specification of both high and low pressure limits is also provided. The chemically activated reaction of vinyl radical with molecularoxygen is used to demonstrate the approach. Subsequent dissociation of thestabilized vinyl peroxy radical is used to illustrate prediction of dissociation rate coefficients. These calculations confirm earlier results that the vinery + O channel is dominant under combustion conditions. The results are also consistent with RRKM results using the same input conditions. Thisapproach provides a means to provide reasonably accurate predictions of the rate coefficients that are required in many detailed mechanisms. The major advantage is the ability to provide reasonable estimates of rate coefficients for many complex systems where detailed information about the transition states is not available. It is also shown that a simpler 1-frequency model appears adequate for high temperature conditions.

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Documento generato il 20/10/20 alle ore 05:25:21