Numerical bifurcation analysis of large-scale detailed kinetics mechanisms

Publication date: September 2018Source: Current Opinion in Chemical Engineering, Volume 21Author(s): Istvan Lengyel, David H WestDespite the benefits of studying dynamical behavior of chemically reacting systems by bifurcation analysis, its utilization for large mechanisms is greatly limited by the lack of available software, and clear and published strategies for improving the technique. This paper reviews recent progress, and reports strategies we identified that greatly improve reliability and speed of computations. These are tested by combining two open-source software packages: AUTO-07p (bifurcation analysis) and Cantera (kinetics mechanism interpreter). Examples are shown for one-parameter and two-parameter bifurcation curves of methane partial oxidation. Cool and hot-flame regions and their dependence on secondary parameters can be identified and used to gain insight to previously unexplored operating regimes and potentially new reactor designs. Invariance in the bifurcation diagram provides evidence of successful mechanism reduction.

Source: Current Opinion in Chemical Engineering - July 5, 2018 Category: Chemistry Source Type: research