Ind. Eng. Chem. Res. 1992, 31, 2
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SYMPOSIA Symposium on Detailed Modeling of Hydrocarbon Pyrolysis Sankaram B. Karra and Saverio Peter Barone, Chairmen National Meeting of the American Institute of Chemical Engineers, San Diego, California, August 1990
Hydrocarbon cracking, reforming, partial oxidation, and polymerization have been the dominant processes for producing a variety of petrochemicals. Interest in the thermochemical kinetics of these processes has persisted, and detailed kinetic modeling has played a key role in process research, development,design, and practice. With easily available computational power, advances in chemical kinetics are being used routinely for realistic description of the reaction process. Our understanding of the chemistry of the process will therefore get better by well-balanced interplay between the kinetics experiments, detailed modeling, and process simulation, control, and optimization. In this special section a collection of papers related to fundamental kinetics, rate parameter estimation, mechanistic modeling, and reactor simulation of hydrocarbon pyrolysis are presented. Many of these papers were presented at a symposium organized by myself and Saverio Peter Barone of the Gas Research Institute at the 1990 Summer National Meeting of the American Institute of Chemical Engineers. At this symposium, pioneering contributions made by Professor Sidney Benson were acknowledged. During the review process of the available papers from this symposium, some of them were expanded or altered and a few invited papers were included. Tsang reports the status of the NIST chemical kinetic evaluated database for elementary gas-phase combustion and pyrolysis reactions. Yamada and Amano present detailed experimental and reaction pathway analysis of hydrogen atom induced substitution reaction of organic sulfur compounds. Nohara and Sakai report a kinetic study on the cycloaddition reactions and ring growth during early stage of coke formation. Svoboda, Gleaves, and Mills investigated pyrolysis of organometallic CVD/VPE precursors using a new transient method and present quantitative rate information by modeling transport-kinetic interactions. Schmich, Ederer, and Ebert present an iodine trapping method for quantitative identification of free radicals during hydrocarbon pyrolysis and verified the observations using a detailed kinetic model. Mallinson, Braun, Westbrook, and Burnham present a detailed kinetic modeling study of the impact of pressure on hydrocarbon pyrolysis in application to petroleum maturation process. Liguras and Allen investigated the difference in lumped, detailed molecular and free-radical kinetic models for complex hydropyrolysis. Lohmann, Bock, and Schloder present reliable mathematical techniques for rate parameter estimation in kinetic models of complex reaction systems. Fagley evaluates simulation of ethane pyrolysis in a laminar tubular reactor using an experimentally derived molecular kinetic model and a rigorous transport model. It is hoped that this collection of papers will be a useful addition to the literature on thermal hydrocarbon chemistry and simulation of pyrolysis processes. Sankaram B. Karra North American Pyrotec (A Division of KTI Corporation) 650 Cienega Avenue San Dimas, California 91773-2933
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0 1992 American Chemical Society
