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Visualization methods in analysis of detailed chemical kinetics modelling
A B Bendtsen1, P Glarborg, K Dam-Johansen
1CHEC, Department of Chemical Engineering, Technical University of Denmark, Lyngby.
Computers & Chemistry
|February 24, 2001
Summary
This study enhances chemical kinetics analysis with novel visual tools. These methods improve the interpretation of complex reaction mechanisms, particularly for combustion processes like methane oxidation.
Area of Science:
- Chemical kinetics
- Computational chemistry
- Combustion science
Background:
- Detailed chemical kinetics calculations are crucial for understanding complex reactions.
- Existing methods like sensitivity analysis have limitations in practical application and interpretation.
- Effective analysis requires tools that can handle wide rate spans and complex reaction pathways.
Purpose of the Study:
- To discuss the practical application and communication of sensitivity analysis in chemical kinetics.
- To introduce novel visual tools for analyzing detailed chemical kinetics mechanisms.
- To address limitations of current sensitivity analysis methods.
Main Methods:
- Sensitivity analysis and principal component analysis of the sensitivity matrix.
- Rate-of-production analysis.
- Introduction of three novel visual tools: scaled sensitivity analysis, automated reaction pathway plots, and explorative analysis of rate of progress matrices.
Main Results:
- Demonstrated the utility of scaled sensitivity analysis for initiation reactions with high rate spans.
- Showcased automated reaction pathway plots for immediate graphical illustration of chemical processes.
- Utilized explorative analysis to identify key reaction subsets in complex mechanisms.
- Applied these tools to analyze NOx-enhanced methane oxidation at 700-1200 K.
Conclusions:
- The introduced visual tools supplement existing methods for analyzing detailed chemical kinetics.
- These novel approaches enhance the interpretation and communication of complex reaction mechanisms.
- The methods are effective in studying combustion processes, exemplified by methane oxidation analysis.
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