Some aspects of modeling hydrocarbon oxidation

D. Gál, L. Botár, É Danóczy, I. P. Hajdu, K. Heberger, J. Lukács, I. Nemes, T. Vidóczy

Research output: Contribution to journalArticle

Abstract

A modeling procedure for the study of hydrocarbon oxidation is suggested, and its effectiveness for the oxidation of ethylbenzene is demonstrated. As a first step in modeling, systematization involves compilation of possible mechanisms. Then, by introduction of the concept of kinetic communication, the chaotic set of possible mechanisms is systematized into a network. Of these systems, the leading role can be attributed to a so called sequence network, indicating the transfer of selected atoms from the initial compound to the end products via selected species. Experimentation serves both as feedback to the systematic arrangement of information and source of new information. Sequence studies yield qualitative proof of the different pathways within the overall process and quantitative data for the formation and consumption rates of the various species. In vitro experiments furnish, information with respect to elementary steps of the possible mechanism. Kinetic treatment of the possible mechanism has been accomplished by two different approaches: by classical inductive calculations starting with a small mechanism and using kinetic approximations, and by computer simulation. Based on the latter, we have compiled a so-called Main Contributory Mechanism, involving processes-within the possible mechanism-which contribute basically to the formation and consumption of the intermediates, to the consumption of the starting compounds and to the formation of the end products.

Original languageEnglish
Pages (from-to)1321-1331
Number of pages11
JournalSymposium (International) on Combustion
Volume18
Issue number1
DOIs
Publication statusPublished - 1981

Fingerprint

Hydrocarbons
hydrocarbons
Oxidation
oxidation
Kinetics
Ethylbenzene
kinetics
Feedback
Atoms
Communication
Computer simulation
experimentation
products
Experiments
computerized simulation
communication
approximation
atoms

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry
  • Energy Engineering and Power Technology
  • Fuel Technology
  • Mechanical Engineering

Cite this

Some aspects of modeling hydrocarbon oxidation. / Gál, D.; Botár, L.; Danóczy, É; Hajdu, I. P.; Heberger, K.; Lukács, J.; Nemes, I.; Vidóczy, T.

In: Symposium (International) on Combustion, Vol. 18, No. 1, 1981, p. 1321-1331.

Research output: Contribution to journalArticle

Gál, D, Botár, L, Danóczy, É, Hajdu, IP, Heberger, K, Lukács, J, Nemes, I & Vidóczy, T 1981, 'Some aspects of modeling hydrocarbon oxidation', Symposium (International) on Combustion, vol. 18, no. 1, pp. 1321-1331. https://doi.org/10.1016/S0082-0784(81)80136-1
Gál, D. ; Botár, L. ; Danóczy, É ; Hajdu, I. P. ; Heberger, K. ; Lukács, J. ; Nemes, I. ; Vidóczy, T. / Some aspects of modeling hydrocarbon oxidation. In: Symposium (International) on Combustion. 1981 ; Vol. 18, No. 1. pp. 1321-1331.
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