Global Uncertainty Propagation and Sensitivity Analysis in the CH3OCH2 + O2 System: Combining Experiment and Theory To Constrain Key Rate Coefficients in DME Combustion

The Journal of Physical Chemistry. a
R J ShannonP W Seakins

Abstract

Statistical rate theory calculations, in particular formulations of the chemical master equation, are widely used to calculate rate coefficients of interest in combustion environments as a function of temperature and pressure. However, despite the increasing accuracy of electronic structure calculations, small uncertainties in the input parameters for these master equation models can lead to relatively large uncertainties in the calculated rate coefficients. Master equation input parameters may be constrained further by using experimental data and the relationship between experiment and theory warrants further investigation. In this work, the CH3OCH2 + O2 system, of relevance to the combustion of dimethyl ether (DME), is used as an example and the input parameters for master equation calculations on this system are refined through fitting to experimental data. Complementing these fitting calculations, global sensitivity analysis is used to explore which input parameters are constrained by which experimental conditions, and which parameters need to be further constrained to accurately predict key elementary rate coefficients. Finally, uncertainties in the calculated rate coefficients are obtained using both correlated and uncorr...Continue Reading

References

Dec 8, 2005·The Journal of Physical Chemistry. a·Claudette M Rosado-ReyesLars Frøsig Østergaard
Aug 13, 2010·The Journal of Physical Chemistry. a·Rex T SkodjeMichael J Davis
Aug 22, 2012·The Journal of Physical Chemistry. a·David R GlowackiStruan H Robertson
Aug 7, 2013·The Journal of Physical Chemistry. a·Cornelie BänschMatthias Olzmann

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Citations

Sep 22, 2018·Physical Chemistry Chemical Physics : PCCP·Daniel StoneLeonid Sheps
Feb 20, 2018·Physical Chemistry Chemical Physics : PCCP·Tam V-T MaiLam K Huynh
Oct 6, 2020·Proceedings of the Combustion Institute·Katharina Kohse-Höinghaus

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