TY - JOUR

T1 - Chemical model reduction under uncertainty

AU - Malpica Galassi, Riccardo

AU - Valorani, Mauro

AU - Najm, Habib N.

AU - Safta, Cosmin

AU - Khalil, Mohammad

AU - Ciottoli, Pietro P.

N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94-AL85000. MV acknowledges the support of the Italian Ministry of University and Research (MIUR) and of CCRC/KAUST1975-03 CCF Subaward Agreement.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2017/3/6

Y1 - 2017/3/6

N2 - A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis and reduction method which employs computational singular perturbation analysis to generate simplified kinetic mechanisms, starting from a detailed reference mechanism. We model uncertain quantities in the reference mechanism, namely the Arrhenius rate parameters, as random variables with prescribed uncertainty factors. We propagate this uncertainty to obtain the probability of inclusion of each reaction in the simplified mechanism. We propose probabilistic error measures to compare predictions from the uncertain reference and simplified models, based on the comparison of the uncertain dynamics of the state variables, where the mixture entropy is chosen as progress variable. We employ the construction for the simplification of an uncertain mechanism in an n-butane–air mixture homogeneous ignition case, where a 176-species, 1111-reactions detailed kinetic model for the oxidation of n-butane is used with uncertainty factors assigned to each Arrhenius rate pre-exponential coefficient. This illustration is employed to highlight the utility of the construction, and the performance of a family of simplified models produced depending on chosen thresholds on importance and marginal probabilities of the reactions.

AB - A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis and reduction method which employs computational singular perturbation analysis to generate simplified kinetic mechanisms, starting from a detailed reference mechanism. We model uncertain quantities in the reference mechanism, namely the Arrhenius rate parameters, as random variables with prescribed uncertainty factors. We propagate this uncertainty to obtain the probability of inclusion of each reaction in the simplified mechanism. We propose probabilistic error measures to compare predictions from the uncertain reference and simplified models, based on the comparison of the uncertain dynamics of the state variables, where the mixture entropy is chosen as progress variable. We employ the construction for the simplification of an uncertain mechanism in an n-butane–air mixture homogeneous ignition case, where a 176-species, 1111-reactions detailed kinetic model for the oxidation of n-butane is used with uncertainty factors assigned to each Arrhenius rate pre-exponential coefficient. This illustration is employed to highlight the utility of the construction, and the performance of a family of simplified models produced depending on chosen thresholds on importance and marginal probabilities of the reactions.

UR - http://hdl.handle.net/10754/623523

UR - https://linkinghub.elsevier.com/retrieve/pii/S0010218017300652

UR - http://www.scopus.com/inward/record.url?scp=85014375417&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2017.02.018

DO - 10.1016/j.combustflame.2017.02.018

M3 - Article

VL - 179

SP - 242

EP - 252

JO - Combustion and Flame

JF - Combustion and Flame

SN - 0010-2180

ER -