Advanced mixing rules for colliders #157
Description
Abstract
A placeholder issue before I forget. I couldn't find an existing enhancement issue for this. A talk at the Combustion Symposium,
2A02: Shock tube/laser absorption measurement of the rate constant of the reaction: H2O2 + CO2 2OH + CO2
J. Shao,
R. Choudhary, D.F. Davidson, R.K. Hanson
just showed a huge impact of changing mixing rules (3x difference in concluded reaction rate?) and pointed out that Mike Burke's improved rules are not available in CHEMKIN or Cantera.
The effect of many inert collision partners is essentially always handled via a mixture "rule," which is embedded in reacting flow codes (e.g. CHEMKIN, Cantera) and used to derive collision partner efficiencies from experiments. Our group has found that the most common mixture rule, on which codes and experimental interpretations are based, fails for exactly the mixtures in combustion – with errors up to an order of magnitude. These errors significantly influence predictions of flame speeds, ignition delay times, and other combustion properties as well as experimental interpretations used to derive collision efficiencies. To address these deficiencies, we have been developing new mixture rules that can reliably predict kinetics in mixtures. Once completed, these new mixture rules will enable more accurate treatment of mixture composition effects on kinetics in future reacting flow codes.
- What problem is it trying to solve?
- Who is affected by the change?
- Why is this a good solution?
Possible Solutions
A detailed description of the proposed change, if there is a particular implementation that should be considered. This may include examples of how the new feature would be used, intended use cases, and pseudo-code illustrating its use. If any alternative solutions have been considered, list them them and explain why the proposed approach is preferable.
References
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