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Title: Chemical kinetic model uncertainty minimization through laminar flame speed measurements

Abstract

Laminar flame speed measurements were carried for mixture of air with eight C 3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C 1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C 3 and C 4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C 3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps aremore » different from those in the saturated alkanes. It is shown that the constraints provided by the laminar flame speeds of the foundation fuels could reduce notably the uncertainties in the predictions of laminar flame speeds of C 4 alcohol/air mixtures. Furthermore, it is demonstrated that an accurate prediction of the laminar flame speed of a particular C 4 alcohol/air mixture is better achieved through measurements for key molecular intermediates formed during the pyrolysis and oxidation of the parent fuel.« less

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [1];  [4]
  1. Univ. of Southern California, Los Angeles, CA (United States)
  2. Exponent, Los Angelas, CA (United States)
  3. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  4. Stanford Univ., CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1408401
Grant/Contract Number:
AC02-05CH11231; SC0001198
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 172; Journal Issue: C; Journal ID: ISSN 0010-2180
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., and Wang, Hai. Chemical kinetic model uncertainty minimization through laminar flame speed measurements. United States: N. p., 2016. Web. doi:10.1016/j.combustflame.2016.07.004.
Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., & Wang, Hai. Chemical kinetic model uncertainty minimization through laminar flame speed measurements. United States. doi:10.1016/j.combustflame.2016.07.004.
Park, Okjoo, Veloo, Peter S., Sheen, David A., Tao, Yujie, Egolfopoulos, Fokion N., and Wang, Hai. 2016. "Chemical kinetic model uncertainty minimization through laminar flame speed measurements". United States. doi:10.1016/j.combustflame.2016.07.004. https://www.osti.gov/servlets/purl/1408401.
@article{osti_1408401,
title = {Chemical kinetic model uncertainty minimization through laminar flame speed measurements},
author = {Park, Okjoo and Veloo, Peter S. and Sheen, David A. and Tao, Yujie and Egolfopoulos, Fokion N. and Wang, Hai},
abstractNote = {Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C3 and C4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps are different from those in the saturated alkanes. It is shown that the constraints provided by the laminar flame speeds of the foundation fuels could reduce notably the uncertainties in the predictions of laminar flame speeds of C4 alcohol/air mixtures. Furthermore, it is demonstrated that an accurate prediction of the laminar flame speed of a particular C4 alcohol/air mixture is better achieved through measurements for key molecular intermediates formed during the pyrolysis and oxidation of the parent fuel.},
doi = {10.1016/j.combustflame.2016.07.004},
journal = {Combustion and Flame},
number = C,
volume = 172,
place = {United States},
year = 2016,
month = 7
}

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