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Computer-Aided Elucidation of Reaction Mechanisms: Partial Oxidation of Methane

  • Raul E. Valdes-Perez

Abstract

We have applied artificial intelligence principles to the problem of inferring simple reaction mechanisms that are consistent with available experimental evidence. The interactive computer program MECHEM is based on a combinatorial heuristic search, and has recently found an interesting new mechanism on a long-studied model reaction in heterogeneous catalysis. Here, we show that MECHEM is applicable to methane and alkane conversion chemistry. First, we give a cursory description of the program, and then describe the results of its application to illustrative cases of the partial oxidation of methane.

Keywords

Reaction Mechanism Partial Oxidation Heterogeneous Catalysis Interactive Computer Program Wild Card 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    R.E. Valdes-Perez, A canonical representation of multistep reactions, J. Chem. Info. Comp. Sci. 31:554(1991).CrossRefGoogle Scholar
  2. 2.
    R.E. Valdes-Perez, Algorithm to generate reaction pathways for computer-assisted elucidation, J. Comp. Chem. 13:1079(1992).CrossRefGoogle Scholar
  3. 3.
    R.E. Valdes-Perez, Algorithm to test the structural plausibility of a proposed elementary reaction, J. Comp. Chem. 14:1454(1993).CrossRefGoogle Scholar
  4. 4.
    R.E. Valdes-Perez, Algorithm to infer the structures of molecular formulas within a reaction pathway, J.Comp.Chem. 15:1266 (1994).CrossRefGoogle Scholar
  5. 5.
    R.E. Valdes-Perez, Heuristics for systematic elucidation of reaction pathways, J. Chem. Info. Comp. Sci. 34:976(1994).CrossRefGoogle Scholar
  6. 6.
    R.E. Valdes-Perez, Conjecturing hidden entities via simplicity and conservation laws: Machine discovery in chemistry, Artif Intell. 65:247(1994).CrossRefGoogle Scholar
  7. 7.
    R.E. Valdes-Perez, Machine discovery in chemistry: New results, Artif. lntell. 74:191 (1995).CrossRefGoogle Scholar
  8. 8.
    R.E. Valdes-Perez, Human/computer interactive elucidation of reaction mechanisms: application to catalyzed hydrogenolysis of ethane, Catal. Letters, 28:79 (1994).CrossRefGoogle Scholar
  9. 9.
    Dumesic, J.A. et al., 1993, The Microkinetics of Heterogeneous Catalysis, American Chemistry Society, Washington, D.C.Google Scholar

Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • Raul E. Valdes-Perez
    • 1
  1. 1.Computer Science Department and Center for Light Microscope Imaging and BiotechnologyCarnegie Mellon UniversityPittsburghUSA

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