Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water

Autor:	Joseph W. Bozzelli, Jefferson W. Tester, Jack B. Howard, Joanna L. DiNaro, William H. Green
Rok vydání:	2000
Předmět:	Chemistry Thermal decomposition Thermodynamics chemistry.chemical_element Combustion Photochemistry Oxygen Supercritical fluid chemistry.chemical_compound Elementary reaction Physical and Theoretical Chemistry Benzene Stoichiometry Bar (unit)
Zdroj:	The Journal of Physical Chemistry A. 104:10576-10586
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp001390e
Popis:	Supercritical water (SCW) benzene oxidation data were modeled using a published, low-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 O2. 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 °C), 246 bar, stoichiometric oxygen, and 3...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::556794fe2a499881e84919c151179bb6 https://doi.org/10.1021/jp001390e Zobrazit plný text záznamu