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, 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 has a 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 a set of reactor models for calculation of sensitivity coefficients
Calorimetric bomb with sencitivity (local sencitivity)
Calorimetric bomb with deviation (global sencitivity)
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.
- Detailed reductionn methods
- Atomic flux analysis
- Rate of production analysis
- Principal component analysis of sencitivity matrix