Within Reaction Workbench, there are two main options for performing Mechanism Reduction. The recommended method is using the Guided Mechanism Reduction facility described in Guided Mechanism Reduction . The Mechanism Lumping Utility is a standalone mechanism reduction for performing isomer lumping, which produces a skeletal mechanism without using an Ansys Chemkin project as a baseline (that is, without error control on the reduction).
Details about using the standalone Mechanism Lumping Utility and the data required as input are described below. Instructions for using the Guided Mechanism Reduction with automated control of target tolerances is described in Guided Mechanism Reduction . The theory for the mechanism-lumping method used in both the standalone Mechanism Utility and the Guided Mechanism Reduction facility is described in Theory for Reaction Workbench Models .
The Isomer-lumping option for mechanism reduction uses SMILES strings to identify groups of isomers based on their molecular structure and functional groups. These groups of isomers can then be replaced by a single lumped species in the mechanism. The standalone Mechanism Utility option uses the equi-repartition approach for determining the relative contribution of isomers in a lumped species. In this way, the relative contribution of an isomer is simply the reciprocal of the number of isomers in the lump. This approach does not require any simulation results to perform mechanism lumping, allowing it to be performed in standalone mode. However, it is likely to be less accurate than the mechanism-lumping option included within the Guided Mechanism Reduction facility. The standalone capability is available from the Reaction Workbench Mechanism Lumping tab.