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Wednesday, 27 September 2006

These tutorials deal with various analyses to the molecule and the mechanism data

  1. Molecules:
    1. Thermod ynamics : As a first guess, especially for thermodynamic data not found in the literature, benson rules provide a convenient estimate for the thermodynamic data needed for combustion simulations. This menu gives the benson table lookup values and also allows user corrections.
  2. Mechanisms:
    1.  Dead End Analysis : This analysis a generated mechanism and determines those molecules which are not consumed by either the generated mechanisms itself or the base mechanism. This analysis is useful in the design of reaction pathways and determining the compatability between the base mechanism and the generated mechanism.
    2. Mechanism Comparisons : This analysis compares the isomers between two mechanisms. This gives a clue as to the commonalities between the mechanisms. It is also useful (and its main use) for establishing the correspondence list of molecules between the generated mechanism and the base mechanism. A list of corresponding molecules is needed to rename those molecules in the generated mechanism to names compatible with the base mechanism (note that when reading in a generated mechanism, usually a correspondence list is needed).
Last Updated ( Wednesday, 27 September 2006 )
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