Iron carburization in CO-H 2 -He gases, part II: Numerical model

Research output: Contribution to journalArticle

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Abstract

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-C0 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.

Original languageEnglish (US)
Pages (from-to)337-348
Number of pages12
JournalInternational Journal of Chemical Kinetics
Volume41
Issue number5
DOIs
StatePublished - May 1 2009

Fingerprint

Carbon Monoxide
Numerical models
Iron
Partial Pressure
Gases
iron
gases
Partial pressure
Molecular Dynamics Simulation
Least-Squares Analysis
Weight Gain
partial pressure
Carbon
Temperature
Molecular dynamics
Rate constants
Fluxes
Kinetics
molecular dynamics
trends

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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title = "Iron carburization in CO-H 2 -He gases, part II: Numerical model",
abstract = "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-C0 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.",
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Iron carburization in CO-H 2 -He gases, part II : Numerical model. / Wang, Zhe; Yetter, Richard A.

In: International Journal of Chemical Kinetics, Vol. 41, No. 5, 01.05.2009, p. 337-348.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Iron carburization in CO-H 2 -He gases, part II

T2 - Numerical model

AU - Wang, Zhe

AU - Yetter, Richard A.

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AB - 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-C0 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.

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