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Heavy-alkane oxidation kinetic-mechanism reduction using dominant dynamic variables, self similarity and chemistry tabulation

Kourdis, Panayotis D. and Bellan, Josette (2014) Heavy-alkane oxidation kinetic-mechanism reduction using dominant dynamic variables, self similarity and chemistry tabulation. Combustion and Flame, 161 (5). pp. 1196-1223. ISSN 0010-2180. http://resolver.caltech.edu/CaltechAUTHORS:20131223-095256414

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Abstract

A model of local and full or partial self similarity is developed for situations in which a phenomenon exhibits a dominant variable, with the goal of applying the model to obtain reduced oxidation kinetics from detailed kinetics for n-heptane, iso-octane, n-decane and n-dodecane. Upon appropriate normalization, it is shown that the state vector for all four alkanes indeed obeys local full self similarity with respect to the dominant variable which is here a normalized temperature. Further, the vector of species mass fractions is partitioned into major species which are those of interest to calculate, and thus for which equations are solved, and minor species which are those of no interest to calculate and are therefore modeled. The goal of the chemical kinetic reduction is to provide a model which expresses the influence of the minor species on the major species. The identification of major species with the light species, and of the minor species with the heavy species leads to partitioning the energetics into computed and modeled parts. This partition of the species set is shown to lead to local full self similarity of the reaction rates between the modeled and calculated species; the local full self similarity also prevails for the energy of the modeled species and for the average heat capacity at constant volume of the heavy species. A methodology is developed to take advantage of this self similarity by considering the initial condition as a point in the three-dimensional space of the initial pressure, initial temperature and equivalence ratio, choosing eight points surrounding the initial condition in this space, developing the self similarity graphs at these eight points using the LLNL detailed mechanism in conjunction with CHEMKIN II, and calculating at each time step the modeled contributions at the surrounded point by interpolating from those known at the eight points. Once the modeled contributions are known, the conservation equations for the species and the energy, coupled with a real-gas equation of state, are solved. With a focus on the high-pressure conditions in automotive engines, extensive results are shown for the four alkanes over a wide range of initial temperatures (650–1000 K) and equivalence ratios (0.35–3.00) at 20 bar and 40 bar. The results consist of timewise profiles of the temperature and species, allowing the calculation of the ignition time and the equilibrium or maximum temperature. Comparisons between the reduced mechanism and the detailed mechanism show excellent to very good agreement for all alkanes when only 20 progress-variable light species are used in the reduced mechanism; the 20 species are the same for all fuels, and for n-decane and n-dodecane this represents a reduction in the species progress variables by factor of more than 100. As an example, calculations that excellently duplicate the elemental mechanism are also shown for n-dodecane using only 15 or 6 progress-variable light species, indicating the potential for further progress-variable reduction beyond the 20 species.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.combustflame.2013.11.012DOIArticle
http://www.sciencedirect.com/science/article/pii/S0010218013004252PublisherArticle
Additional Information:© 2013 The Combustion Institute. Published by Elsevier Inc. Received 29 July 2013; Received in revised form 9 October 2013; Accepted 11 November 2013; Available online 6 December 2013. This study was conducted at the California Institute of Technology, Jet Propulsion Laboratory (JPL), and was sponsored by the Army Research Office, with Dr. Ralph Anthenien as Program Manager. Interesting discussions with, as well as suggestions and information from Dr. Kenneth G. Harstad are gratefully acknowledged. Computations were performed using the JPL/NASA Supercomputing facilities.
Funders:
Funding AgencyGrant Number
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:Reduced kinetics for n-heptane; Iso-octane; n-Decane and n-dodecane; Self-similarity; Dominant variable
Record Number:CaltechAUTHORS:20131223-095256414
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20131223-095256414
Official Citation:P.D. Kourdis, J. Bellan, Combust. Flame (2013), http://dx.doi.org/10.1016/j.combustflame.2013.11.012
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:43138
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:23 Dec 2013 19:42
Last Modified:27 May 2014 18:47

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