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webReaction Client Mechanism Generation PDF Print E-mail
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Friday, 22 September 2006
The fundamental process of generating a mechanism is in two steps. This is assuming that all the prerequisite work of establishing the molecule, substructure, reaction patterns and submechanisms has been done:
  1. Generate : Generate the individual submechanisms, each being a seed molecule applied to a pathway, and then combine the set of submechanisms to a complete generated submechanisms.
  2. Combine : The combined generated submechanism is combined with a compatable base mechanism and outputted in CHEMKIN format.
  3. Lumping : The generated mechanism can also be lumped according to the defined reaction classes from which it was created. This tutorial shows the lumping process and the creation of a complete mechanism combined with the base mechanism in CHEMKIN format.

For these tutorials, you will have to transfer some files from the server to your local (client) directory (See the tutorial on System Properties to see how you set up your client directory). If the directories or files used in the tutorial (when the client file choice menu comes up) are not in your directory, use the file transfer from Server to get them (see tutorial on transfering files).

Last Updated ( Sunday, 15 October 2006 )
 
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