Some aspects of modeling hydrocarbon oxidation
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. Experimentation serves both as feedback to the systematic arrangement of information and source of new information. 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. The authors 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. 24 refs.
- Research Organization:
- Cent Res Inst for Chem, Budapest, Hungary
- OSTI ID:
- 5288051
- Report Number(s):
- CONF-800809-
- Journal Information:
- Symp. (Int.) Combust., (Proc.); (United States), Conference: 18. combustion symposium, Waterloo, Canada, 17 Aug 1980
- Country of Publication:
- United States
- Language:
- English
Similar Records
High-Throughput Combinatorial Development of High-Entropy Alloys For Light-Weight Structural Applications
Compendium of Material Composition Data for Radiation Transport Modeling