Consistent Chemical Mechanism from Collaborative Data Processing

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 H2/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.

Skeletal Mechanism of the Methane Oxidation for Space Propulsion Applications

“…The input detailed mechanism is a sub-model of C 1 -C 2 reaction mechanism [11], which was uploaded and improved [12,13] to the proposed ones in the sources or evaluated from statistical treatment of the different data. Uncertainties of the rate coefficients were used to study their influence on the thresholds in sensitivity analysis to select unimportant reactions.…”

“…Both, facility-dependent effects and energy-release phenomena can increase the non-idealities and influence the instrument readings, thus adding to the uncertainty of experimental data. To evaluate the uncertainty bounds of the measured observations included in the dataset, the empirical algorithm is proposed [12]. For that, the most strong non-ideality phenomena were determined across the investigations.…”