Construction of Large Reaction Mechanisms.
Abstract
An algorithm has been developed to systematically and objectively generate tractable reaction mechanisms using as input information the species present, and their enthalpies, entropies, number of atoms, and number of bonds. The algorithm generates all possible reactions subject to the constraints of mass balance, energy, entropy, and number of bonds broken and formed. Bimolecular, unmolecular decomposition, addition and isomerization reactions are considered. Even the most expert kineticist can err (by omission) with mechanisms involving 50 or more species. This method reduces that error and still allows for the application of chemical intuition by the researcher. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 09, 1981
- Accession Number
- ADA106139
Entities
People
- D. Indritz
- M. Maday
- R. Sheinson
- W. Shaub
Organizations
- United States Naval Research Laboratory