Workbench for the Reduction of Detailed Chemical Kinetic Mechanisms Based on Directed Relation Graph and Its Deduced Methods: Methodology and n-Cetane as an Example

Abstract

Reduction of detailed mechanisms of large hydrocarbons is of significant importance to multi-computational fluid dynamics (CFD) simulations, while the scale and accuracy of the reduced mechanism are closely related to the reduction method adopted. In this study, a workbench for systematic reduction of detailed mechanism was developed. It is operated on the MATLAB platform and integrated with CHEMKIN PRO software. In the scheme, a skeletal reduction module was first employed to identify and eliminate unimportant species and associate reactions, in which four different algorithms based on directed relation graph (DRG) and its deduced methods, including single DRG, single DRG with error propagation (DRGEP), two-stage DRG, and DRG with DRGEP were applied and compared to find the optimal solution for further reduction. Then a subsequent reaction sensitivity analysis module was implemented to eliminate less important reactions. The potential and feasibility of the proposed scheme were presented with an example ...