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

doi:10.11159/CSP16.118

Title: Consistent Chemical Mechanism from Collaborative Data Processing

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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 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.

Authors:

Slavinskaya, Nadezda ^[1]; Starcke, Jan-Hendrik ^[1]; Abbasi, Mehdi ^[1]; Tursynbay, Aisulu ^[1]; Riedel, Uwe ^[1]; Li, Wenyu ^[2]; Oreluk, Jim ^[2]; Hedge, Arun ^[2]; Packard, Andrew ^[2]; Frenklach, Michel ^[2]

Inst. of Combustion Technology, Stuttgart (Germany). German Aerospace Center
Univ. of California, Berkeley, CA (United States). Dept. of Mechanical Engineering

Publication Date:: Fri Apr 01 00:00:00 EDT 2016

Research Org.:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1362060

Report Number(s):: DOE-UTAH-DENA-0002375-FLETCHER-0005
Journal ID: ISSN 2371-5316

Grant/Contract Number:: NA0002375

Resource 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

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

Citation Formats


                    Slavinskaya, Nadezda, Starcke, Jan-Hendrik, Abbasi, Mehdi, Tursynbay, Aisulu, Riedel, Uwe, Li, Wenyu, Oreluk, Jim, Hedge, Arun, Packard, Andrew, and Frenklach, Michel. Consistent Chemical Mechanism from Collaborative Data Processing.  United States: N. p., 2016. 
Web.  doi:10.11159/CSP16.118.

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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. Consistent Chemical Mechanism from Collaborative Data Processing.  United States.  https://doi.org/10.11159/CSP16.118

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                    Slavinskaya, Nadezda, Starcke, Jan-Hendrik, Abbasi, Mehdi, Tursynbay, Aisulu, Riedel, Uwe, Li, Wenyu, Oreluk, Jim, Hedge, Arun, Packard, Andrew, and Frenklach, Michel. Fri .  
"Consistent Chemical Mechanism from Collaborative Data Processing".  United States.  https://doi.org/10.11159/CSP16.118.  https://www.osti.gov/servlets/purl/1362060.

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@article{osti_1362060,

  title        = {Consistent Chemical Mechanism from Collaborative Data Processing},

  author       = {Slavinskaya, Nadezda and Starcke, Jan-Hendrik and Abbasi, Mehdi and Tursynbay, Aisulu and Riedel, Uwe and Li, Wenyu and Oreluk, Jim and Hedge, Arun and Packard, Andrew and Frenklach, Michel},

  abstractNote = {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.},

  doi          = {10.11159/CSP16.118},

  journal      = {World Congress on Momentum, Heat and Mass Transfer},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Apr 01 00:00:00 EDT 2016},

  month        = {Fri Apr 01 00:00:00 EDT 2016}

}

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