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Iron carburization in CO‐H 2 ‐He gases, Part II: Numerical model
Author(s) -
Wang Zhe,
Yetter Richard A.
Publication year - 2009
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20406
Subject(s) - chemistry , thermodynamics , reaction rate constant , kinetic energy , transition state theory , reaction mechanism , reaction rate , partial pressure , carbon monoxide , kinetics , catalysis , oxygen , organic chemistry , physics , quantum mechanics
A numerical model for the carburization of iron in CO‐H 2 ‐He mixtures was developed and compared with experimental data over the temperature range of 850°C–1150°C, CO partial pressures from 1% to 12%, and H 2 partial pressures from 5% to 99%. The reaction mechanism was established on the basis of data input from recent quantum mechanical and molecular dynamics calculations as well as from rate constant estimates from kinetic and transition state theory. Sensitivity and reaction flux analyses were performed to identify the rate‐controlling and fastest reactions. Model predictions of carbon weight gain in iron samples versus time were compared with experimental data. The most sensitive reactions were refined by least‐squares fitting the model to the experiment. The resulting model can simulate and predict the trends of iron carburization in CO‐H 2 ‐He‐CO 2 ‐H 2 O mixtures for most conditions studied experimentally. Critical reactions and model parameters are identified for additional study to improve the model and understanding of the carburization mechanism. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 337–348, 2009