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Title: Consistent Chemical Mechanism from Collaborative Data Processing

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.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [2] ;  [2] ;  [2] ;  [2]
  1. Inst. of Combustion Technology, Stuttgart (Germany). German Aerospace Center
  2. Univ. of California, Berkeley, CA (United States). Dept. of Mechanical Engineering
Publication Date:
Report Number(s):
DOE-UTAH-DENA-0002375-FLETCHER-0005
Journal ID: ISSN 2371-5316
Grant/Contract Number:
NA0002375
Type:
Accepted Manuscript
Journal Name:
World Congress on Momentum, Heat and Mass Transfer
Additional Journal Information:
Conference: Proceedings of the World Congress on Momentum, Heat and Mass Transfer (MHMT’16), Prague (Czech Republic), 4-5 Apr 2016; Journal ID: ISSN 2371-5316
Research Org:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; PrIMe; syngas; reaction mechanism; uncertainty; consistency
OSTI Identifier:
1362060