Lumping Generated Mechanisms

The process of lumping uses the machine learning concept of finding levels of equivalence classes, defined by predicate descriptions of the molecules and reactions. The first level is grouping the isomers. At this level, the predicate descriptions of the molecules are the atom counts. The second level is involves reaction classes. The predicate description describes whether the molecule is formed (and is consumed) by the same set of reaction classes. If so, that species is in the same equivalence class. Further lumping can be achieved by having equivalence classes of reaction classes. The lumped reactions themselves are put into equivalence classes if the reactants and products consist of molecules in the same equivalence classes. Since reaction classes are only defined for generated mechanisms, the starting point of this lumping process is a mechanism in generated form. Once lumped species are defined, this menu then combines the lumped mechanism with the base mechanism to produce a CHEMKIN formatted file.

The process of generated a lumped mechanism proceeds through the menu tabs from left to right. Each tab is a phase of the process.
  1. Progress The REACTUION job is started from this tab. In addition, the raw output of the job can be examined for each phase.
  2. Generated This is a standard window for inputing a generated mechanism.
  3. Options The information in this tab is rarely changed, it includes default attribute names of reaction and molecule lists within the REACTION system
  4. Isomers The first level of equivalences is formed based on isomers. After analysis, this menu shows the molecules grouped in terms of equivalent atom counts.
  5. RxnClass The isomers are then differentiated by grouping molecules which are consumed and created by the same reaction classes.
  6. Reactions Once the lumped species are set up, the reactions are then lumped.
  7. Base The base mechanism associated with the lumped mechanism is set up.
  8. Print The lumped mechanism and the base mechanism are then combined to form a lumped mechanism.