Skeletal mechanism generation with CSP and validation for premixed n-heptane flames

Prager, J; Najm, HN; Valorani, M; Goussis, DA

dc.contributor.author	Prager, J	en
dc.contributor.author	Najm, HN	en
dc.contributor.author	Valorani, M	en
dc.contributor.author	Goussis, DA	en
dc.date.accessioned	2014-03-01T02:46:31Z
dc.date.available	2014-03-01T02:46:31Z
dc.date.issued	2009	en
dc.identifier.issn	1540-7489	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/32694
dc.subject	Computational singular perturbation	en
dc.subject	N-heptane oxidation	en
dc.subject	Premixed flame	en
dc.subject	Reduced chemistry	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Energy & Fuels	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.classification	Engineering, Mechanical	en
dc.subject.other	Automated procedures	en
dc.subject.other	Chemical species	en
dc.subject.other	Computational singular perturbation	en
dc.subject.other	Detailed models	en
dc.subject.other	Equivalence ratios	en
dc.subject.other	Flame properties	en
dc.subject.other	Flame structures	en
dc.subject.other	High pressures	en
dc.subject.other	Importance indices	en
dc.subject.other	Low temperatures	en
dc.subject.other	Mixture compositions	en
dc.subject.other	N-heptane oxidation	en
dc.subject.other	Non-premixed flames	en
dc.subject.other	Numerical simulations	en
dc.subject.other	Premixed	en
dc.subject.other	Premixed flame	en
dc.subject.other	Reaction mechanisms	en
dc.subject.other	Reduced chemistry	en
dc.subject.other	Simplified models	en
dc.subject.other	Skeletal mechanisms	en
dc.subject.other	Transport process	en
dc.subject.other	Chemical elements	en
dc.subject.other	Computer operating procedures	en
dc.subject.other	Explosives	en
dc.subject.other	Flammability	en
dc.subject.other	Heptane	en
dc.subject.other	Mixtures	en
dc.subject.other	Oxidation	en
dc.subject.other	Smoke	en
dc.subject.other	Thermochemistry	en
dc.subject.other	Combustion	en
dc.title	Skeletal mechanism generation with CSP and validation for premixed n-heptane flames	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/j.proci.2008.06.074	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.proci.2008.06.074	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	An automated procedure has been previously developed to generate simplified skeletal reaction mechanisms for the combustion of n-heptane/air mixtures at equivalence ratios between 0.5 and 2.0 and different pressures. The algorithm is based on a Computational Singular Perturbation (CSP)-generated database of importance indices computed from homogeneous n-heptane/air ignition solutions. In this paper, we examine the accuracy of these simplified mechanisms when they are used for modeling laminar n-heptane/air premixed flames. The objective is to evaluate the accuracy of the simplified models when transport processes lead to local mixture compositions that are not necessarily part of the comprehensive homogeneous ignition databases. The detailed mechanism was developed by Curran et al. and involves 560 species and 2538 reactions. The smallest skeletal mechanism considered consists of 66 species and 326 reactions. We show that these skeletal mechanisms yield good agreement with the detailed model for premixed n-heptane flames, over a wide range of equivalence ratios and pressures, for global flame properties. They also exhibit good accuracy in predicting certain elements of internal flame structure, especially the profiles of temperature and major chemical species. On the other hand, we find larger errors in the concentrations of many minor/radical species, particularly in the region where low-temperature chemistry plays a significant role. We also observe that the low-temperature chemistry of n-heptane can play an important role at very lean or very rich mixtures, reaching these limits first at high pressure. This has implications to numerical simulations of non-premixed flames where these lean and rich regions occur naturally. (c) 2009 The Combustion Institute. Published by Elsevier Inc. All rights reserved,	en
heal.publisher	ELSEVIER SCIENCE INC	en
heal.journalName	Proceedings of the Combustion Institute	en
dc.identifier.doi	10.1016/j.proci.2008.06.074	en
dc.identifier.isi	ISI:000264756800056	en
dc.identifier.volume	32 I	en
dc.identifier.spage	509	en
dc.identifier.epage	517	en