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Titolo:
Elementary reaction mechanism for benzene oxidation in supercritical water
Autore:
DiNaro, JL; Howard, JB; Green, WH; Tester, JW; Bozzelli, JW;
Indirizzi:
MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139MIT, Dept Chem Engn, Cambridge, MA 02139 USA MIT, Energy Lab, Cambridge, MA 02139 USA MIT Cambridge MA USA 02139MIT, Energy Lab, Cambridge, MA 02139 USA New Jersey Inst Technol, Dept Chem & Chem Engn, Newark, NJ 07102 USA New Jersey Inst Technol Newark NJ USA 07102 em Engn, Newark, NJ 07102 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 45, volume: 104, anno: 2000,
pagine: 10576 - 10586
SICI:
1089-5639(20001116)104:45<10576:ERMFBO>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
INDUCED FLUORESCENCE MEASUREMENTS; EVALUATED KINETIC DATA; HIGH-PRESSURE RANGE; FUNDAMENTAL KINETICS; RATE CONSTANTS; SUBSTITUTED PHENOLS; HYDROGEN OXIDATION; METHANE OXIDATION; COMBUSTION; OH;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
74
Recensione:
Indirizzi per estratti:
Indirizzo: Tester, JW MIT, Dept Chem Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA MIT 77 Massachusetts Ave Cambridge MA USA 02139 e, MA 02139 USA
Citazione:
J.L. DiNaro et al., "Elementary reaction mechanism for benzene oxidation in supercritical water", J PHYS CH A, 104(45), 2000, pp. 10576-10586

Abstract

Supercritical water (SCW) benzene oxidation data were modeled using a published, low-pressure (<1 bar) benzene combustion mechanism and submechanismsdescribing the oxidation of key intermediate species. To adapt the low-pressure, gas-phase benzene combustion mechanism to the lower temperature (<700 degreesC or 975 K) and higher pressure (>220 bar) conditions, new reaction pathways were added, and quantum Rice-Ramsperger-Kassel theory was used to calculate the rate coefficients and, hence, product selectivities for pressure dependent reactions. The most important difference between the benzene oxidation mechanism for SCW conditions and those for combustion conditions is reactions in SCW involving C6H5OO predicted to be formed by C6H5 reacting with O-2. Through the adjustment of the rate coefficients of two thermal decomposition pathways of C6H5OO, whose values are unknown, the model accurately predicts the measured benzene and phenol concentration profiles at 813 K (540 degreesC), 246 bar, stoichiometric oxygen, and 3-7 s residence time. Comparison of the model predictions to benzene SCW oxidation data measured at several different conditions reveals that the model qualitatively explains the trends of the data and gives good quantitative agreement with no further adjustment of the rate coefficients. For example, the model predicts the benzene reaction to within +/-10% conversion at temperatures between 790 and 860 K (515 and 590 degreesC) at 246 bar with stoichiometric oxygen and at pressures from 139 to 278 bar at 813 K (540 degreesC) with stoichiometric oxygen.

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Documento generato il 21/09/20 alle ore 11:38:19