Catalysis, Chemistry, and Computers: A CD-Rom library of mathematical models applied to catalytic experiments

n° 389 - January 2001


The study of catalysis calls upon many disciplines: solid state chemistry, organic and organometallic chemistry, physical chemistry, surface science and theoretical chemistry; the CNRS "Institut de recherches sur la catalyse" (Catalysis Research Institute) brings together a wide range of knowledge and experience. The team from the "Theory and Modeling" group has been studying systems that cannot be described by algebraic equations and has succeeded in treating non-separable systems using a 16,000-processor machine. With their results, they made a CD-Rom containing more than 5,000 files of mathematical models applied to catalytic experiments.

Heterogeneous catalysis, in particular, is a hotbed of non-linear phenomena and represents a substantial mathematical challenge. The team has used a Monte-Carlo method to study the problems, generating random numbers to calculate the differential equations required.

Examples from the CD-ROM are:

  • Steady State Isotopic Transient Kinetic Analysis: isotopic exchange in C and O was studied to determine the residence time of labeled compounds on a catalyst and calculate the kinetic constants and the different sites of the catalyst.
  • The Eley-Rideal mechanism, studied for upgrading natural gas: hetero-homogeneous catalysis occurring on the catalyst surface and in the gas phase.
  • The Langmuir-Hinschelwood mechanism: oxidation of adsorbed CO by adsorbed oxygen in an automobile catalytic converter; change with increasing poisoning.
  • The Mars-Van Krevelen redox mechanism, applied to oxygen adsorption onto MgO.
  • Using the Monte-Carlo Metropolis method: diffusion of a sulfur adsorbate onto the [100] face of a platinum catalyst.
  • Genetic algorithms: The application of Darwinian theories to mathematics and catalysis. The "optimal fitness" law was applied to sets of equations representing catalytic kinetics and the results compared with simulated experimental data.

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