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DOE OSTI · 1362060

Consistent Chemical Mechanism from Collaborative Data Processing

Slavinskaya, Nadezda·Starcke, Jan-Hendrik·Abbasi, Mehdi·Tursynbay, Aisulu·Riedel, Uwe·Li, Wenyu·Oreluk, Jim·Hedge, Arun·Packard, Andrew·Frenklach, Michel
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Abstract

Numerical tool of Process Informatics Model (PrIMe) is mathematically rigorous and numerically efficient approach for analysis and optimization of chemical systems. It handles heterogeneous data and is scalable to a large number of parameters. The Boundto-Bound Data Collaboration module of the automated data-centric infrastructure of PrIMe was used for the systematic uncertainty and data consistency analyses of the H 2 /CO reaction model (73/17) and 94 experimental targets (ignition delay times). The empirical rule for evaluation of the shock tube experimental data is proposed. The initial results demonstrate clear benefits of the PrIMe methods for an evaluation of the kinetic data quality and data consistency and for developing predictive kinetic models.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTINGPrIMeconsistencyreaction mechanismsyngasuncertainty

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Slavinskaya, Nadezda, Starcke, Jan-Hendrik, Abbasi, Mehdi, Tursynbay, Aisulu, Riedel, Uwe, Li, Wenyu, Oreluk, Jim, Hedge, Arun, Packard, Andrew, Frenklach, Michel. 2016-04-01. Consistent Chemical Mechanism from Collaborative Data Processing. https://doi.org/10.11159/csp16.118

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