Kinetic Mechanism Reduction
The rapid improvement in computational power in the preceding decades has facilitated the use of detailed kinetics for every day modeling needs. Furthermore, it has become apparent that the inclusion of detailed kinetic processes is critical to the successful prediction of a wide range of important phenomena. Besides that, the development of automatic procedures for chemical mechanism generation and first principal methods for unknown kinetic characteristic recovering means that kinetic mechanisms are becoming available in ever increasing detail.
Despite the considerable progress in the development of the computational system hardware and modeling tools, the use of such comprehensive kinetic schemes in complex reactive flow models is not possible. The number of independent variables in the general detailed kinetic schemes often prohibits their use in model including complex hydrodynamic flows such as 3D models of turbulent reactive flows, models of detonation formation, etc.
Thus the reduction of the kinetic scheme to the size allowable for using it in the models taking into account complex hydrodynamic flows (CFD) can have significant importance for real application modeling.
In the frame of Chemical WorkBench there are a set of reactor models and tools aimed to facilitate the reduction of kinetic mechanism.
Sensitivity Analysis
Chemical WorkBench includes sets of reactor models for calculation of sensitivity coefficients.
Calorimetric bomb with sensitivity (local sensitivity)
Calorimetric bomb with deviation (global sensitivity)
All these models calculate the rate of production coefficients
Mechanism Analysis and Visualisation
Chemical WorkBench includes Reaction Path visualization tool based on the element flux analysis. It allows easily determine key species and elementary studies and can significantly facilitate mechanism reduction.
Semiautomatic Tools for Mechanism Reduction
Chemical WorkBench includes a set of tools for determination of redundant species, species in quasi steady state condition and unimportant studies.
- Methods based on element flux analysis (Reaction Pathway Diagrams, Steady-Species Index)
- Methods based on reaction rate analysis (Rate-of-Production analysis, Direct Reduction Method)
- Methods based on sensitivity matrix analysis (Principle Component Analysis, Normalized Sensitivity Coefficients for species and reactions)
The graphical representation of the reaction pathways can be animated, showing time evolution, or parametrical change.
