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webREACTION Client: Viewing Database PDF Print E-mail
Written by Administrator   
Monday, 25 September 2006

The internal database (which can be modifed through ASCII input files) can be viewed:

  1. Molecules and Substructures: The key to mechanism generation is the structural information given in both the molecules and substructures. The molecule structure is needed to be able to distinquish between different molecules. The substructures are the key to establishing classes of molecules and defining reaction classes. If a molecule within a reaction class contains the substructure listed within the reaction pattern,then that reaction pattern can be applied to that molecule. The default databaae holds about 150 molecules and over 1200 substructures.
  2. Reaction Patterns: Reaction Patterns are the key to generating a reaction from a molecule (or set of molecules). The reaction pattern is made up of a set of reactant substructures and product substructures. The default database has over 1100 reaction patterns covering a wide range of oxidative hydrocarbon chemistry.
  3. Mechanisms: Generated mechanisms and submechanisms hold not only the basic data (needed for numeric simulations) of the thermodynamics of each species and how each species react, but also the structural information of each species and the originating reaction pattern for each reaction. This information can be used further in mechanism post-processing.
Last Updated ( Monday, 25 September 2006 )
 
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