Accession Number:

ADA106139

Title:

Construction of Large Reaction Mechanisms.

Descriptive Note:

Final rept.,

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC

Personal Author(s):

• Indritz,D.
• Maday,M.
• Sheinson,R.
• Shaub,W.

Report Date:

1981-10-09

Pagination or Media Count:

30.0

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

Descriptors:

• *ALGORITHMS
• *REACTION KINETICS
• *CHEMICAL REACTIONS
• COMPUTER PROGRAMS
• MATHEMATICAL MODELS
• COMPUTERIZED SIMULATION
• INPUT
• DECOMPOSITION
• ENTHALPY
• MOLECULAR PROPERTIES
• ISOMERIZATION
• ENTROPY

Subject Categories:

• Theoretical Mathematics
• Computer Programming and Software
• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE