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Mechanisms

The REACTION system is being used to create automatically generated mechanisms simulating the oxidation of hydrocarbons.

This section outlines the progress in the development, ongoing and in progress, of mechanisms. The mechanisms themselves will appear in these sections when they are published. Other preliminary versions may be available from the authors - especially, if partners wish to contribute in their validation.

  • Mechanism Pathways  ( 2 items )
  • Aromatics  ( 1 items )
    Some pathways involving aromatic molecules have been developed. One pathway which has been experimented with is the direct production of aromatic species from n-alkanes such as n-decane.  The pathway consists of repeated hydrogen abstractions through resonant structures leading to aromatics. This is in contrast to the normal aromatic pathways involving the decomposition to C2 and C3 species and then their recombination to aromatic species.
  • n-propylcyclohexane  ( 1 items )

    The species n-propylcyclohexane is one of the species in the surrogate fuels representing both kerosene and Fischer-Tropsche biofuels.  These surrogates are often combined with n-decane and an aromatic submechanism.

    The generated propylcyclohexane mechanism has as submechanisms the methylalkanes.

     

  • n-tetradecane  ( 1 items )

    Based on the results of the n-decane mechanism, the tetradecane mechanism is being developed. The mechanism has the full chemistry of all linear species from pentane to tetradecane. The validation with ignition delay times is being done with decane and heptane. In addition, the proper trends of the intermediate species should be observed. A typical full mechanism has 1632  species and 8947 reactions. With lumping, the number of species are reduced by one third.

    It is hoped that the full n-tetradecane will lead to a more realistic kerosene fuel simulations with experimental compositions of the n-alkane mixtures. 

  • n-Decane  ( 2 items )

    Several n-decane mechanisms have been generated with differing degress of detail. The decane mechanism has been used to establish a appropriate set of reaction classes and pathways. The set of pathways have been chosen to be split up into two major groups, low temperature and high temperature pathways. The low temperature pathways have the traditional low temperature pathway and the side pathways including those leading to cyclic ethers. The High temperature pathways include decompositions and oxidations of the alkene and aldehydes. All the mechanisms use the same base mechanism of Lund, which contains a high temperature mechanism for the C0 through C4 species.

    Currently there are two major forms of the n-decane molecule:

    • C7/C10: The low temperature pathways are used for the C7 and C10 species and the high temperature pathways for the species C5-C10.
    • C7/C10 (Lumped): The automatic lumping algorithm was used to produce a lumped version of the C7/C10 mechanism
    • C5-C10: Here the low and high temperature were used for all the C5 through C10.
    • C5-C10 (Lumped): The automatic lumping algorithm was used to produce a lumped version of the C5-C10 mechanism

mod_mechanisms

n-decane

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