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.
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References
R.E. Valdes-Perez, A canonical representation of multistep reactions, J. Chem. Info. Comp. Sci. 31:554(1991).
R.E. Valdes-Perez, Algorithm to generate reaction pathways for computer-assisted elucidation, J. Comp. Chem. 13:1079(1992).
R.E. Valdes-Perez, Algorithm to test the structural plausibility of a proposed elementary reaction, J. Comp. Chem. 14:1454(1993).
R.E. Valdes-Perez, Algorithm to infer the structures of molecular formulas within a reaction pathway, J.Comp.Chem. 15:1266 (1994).
R.E. Valdes-Perez, Heuristics for systematic elucidation of reaction pathways, J. Chem. Info. Comp. Sci. 34:976(1994).
R.E. Valdes-Perez, Conjecturing hidden entities via simplicity and conservation laws: Machine discovery in chemistry, Artif Intell. 65:247(1994).
R.E. Valdes-Perez, Machine discovery in chemistry: New results, Artif. lntell. 74:191 (1995).
R.E. Valdes-Perez, Human/computer interactive elucidation of reaction mechanisms: application to catalyzed hydrogenolysis of ethane, Catal. Letters, 28:79 (1994).
Dumesic, J.A. et al., 1993, The Microkinetics of Heterogeneous Catalysis, American Chemistry Society, Washington, D.C.
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© 1995 Springer Science+Business Media New York
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Valdes-Perez, R.E. (1995). Computer-Aided Elucidation of Reaction Mechanisms: Partial Oxidation of Methane. In: Bhasin, M.M., Slocum, D.W. (eds) Methane and Alkane Conversion Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-1807-5_19
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DOI: https://doi.org/10.1007/978-1-4615-1807-5_19
Publisher Name: Springer, Boston, MA
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