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Rule-Based Programming and Strategies for Automated Generation of Detailed Kinetic Models for Gas Phase Combustion of Polycyclic Hydrocarbon Molecules

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Rule-Based Programming and Strategies for Automated Generation of Detailed Kinetic Models for Gas Phase Combustion of Polycyclic Hydrocarbon Molecules Departement de formation doctorale en informatique Boole doctorale IAEM Lorraine Polytechnique de Lorraine Programmation par regies et strategies pour la generation automatique de mecanismes de combustion d’hydrocarbures polycycliques THESE presentee et soutenue publiquement le 14 juin 2004 pour Vobtention du Doctorat de l’Institut National Polytechnique de Lorraine (spdcialitd informatique) par Liliana Ibanescu Composition du jury Preaideut ; Gerard Scacchi, Professeur, ENSIC-INPL, Prance Ropporteura Jean-Louis Giavitto, Charge de Recherche, Habilite, LaMI, CNRS, Prance Narciso Marti-Oliet, Professeur, Universidad Complutense Madrid, Espagne Erommoteura ; Olivier Bournez, Charge de Recherche, LORIA, INRIA, Prance Helene Kirchner, Directeur de Recherche, LORIA, CNRS, Prance Amedeo Napoli, Directeur de Recherche, LORIA, CNRS, Prance Gaelic Pengloan, Ingenieur, PSA Peugeot Citroen Automobiles Laboratoire Lorrain de Recherche en Informatique et ses Applications — UMR 7503 Mis en page avec la classe thloria. 1 A mes parents ii iii Remerciements Je voudrais tout d'abord remercier spScialement rues encadrants, au sens large, HSlSne Kirchner, Olivier Boumez, Guy-Marie Cbme et Valerie Conraud pour m'avoir guide pendant ces trois dernitres annSes. Cette these a pu Stre rSalisSe gr&ce & leurs immenses competence et soutien. Je te remercie, Helene, pour avoir accepte de m'encadrer pendant cette these, pour m'avoir toujours encouragee, et pour m'avoir guidee dans 1'apprentissage de la recherche. Je te remercie d'autant plus vivement que je t'ai toujours sentie & mes cOtSs, et ce malgre tes lourdes responsabilites au sein du laboratoire. Je te remercie, Olivier, pour ton immense disponibilite, ton ecoute et la patience dont tu as su faire preuve pour m'enseigner le metier de chercheur. Je te remercie aussi pour les encouragements, les bons conseils et les pauses cafe. Je vous remercie, Monsieur COme, pour avoir initie et soutenu de toutes vos forces le projet GasEI, pour avoir accepte de me joindre & ce projet, pour votre disponibilite et pour les longues discussions qui m'ont rendu plus accessible le domaine de la cinetique chimique. Je vous en suis specialement reconnaissante pour les chapitres de cette these lies & la chimie. Je te remercie Valerie, pour avoir suivi de pres mon travail, pour avoir partage ton experience prScieuse, pour avoir assure 1'interface avec le DCPR, et pour avoir accepte la charge des affaires administratives liees & la these. Je tiens ensuite & remercier sincerement ceux qui ont bien voulu prendre part & ce jury. Jean-Louis Giavitto, qui a accepte d'etre rapporteur de ma these. Je le remercie pour ses commentaires, pour ses remarques constructives et pour le vif interet qu'il a manifeste pour mon travail. Narciso Martf-Ohet qui m'a fait 1'honneur d'accepter le rble de rapporteur, malgre 1'obstacle de la langue et de la chimie. Je le remercie pour ses remarques constructives et pour ses commentaires. Gerard Scacchi, qui a accepte de participer aux t&ches finales relatives & la redaction du memoire et qui s'est engage & faire partie du jury de these. Je le remercie pour 1'interet qu'il a manifeste pour mon travail, et aussi pour avoir accepte de presider le jury de cette these. Amedeo Napoli, qui, en tant que referent, a accepte d'examiner cette these. Je le remercie pour ses commentaires judicieux et pour ses remarques. Gaelle Pengloan, qui a suivi le projet GasEI en general, et ma recherche en particuher, comme reprS- sentante du groupe PSA Peugeot Citroen Automobiles. Je le remercie egalement pour le soutien financier que ce groupe a apporte au projet GasEI. Je prohte de 1'occasion qui m'est faite pour remercier toute 1'Squipe PROTHEO pour son accueil et pour 1'environnement de travail trSs stimulant. Je remercie tout particuhSrement Claude Kirchner qui, en tant que directeur de 1'Squipe PROTHEO, m'a donnS tous les moyens pour poursuivre ma recherche. Je tiens & remercier sincerement Pierre-6tienne Moreau pour tout le soutien concernant le langage ELAN. Je remercie mon collogue de bureau Olivier, ainsi que mes anciens collSgues de bureau Eric, Huy et Hubert, pour leurs aide, remarques et critiques, pour m'avoir support Se, et pour m'avoir expliquS les subtilitSs de la langue frangaise. Je remercie Sgalement Isabelle, Hora^iu, Christophe et FrSdSric, ainsi que mes collSgues du plateau Clara, Benjamin, Germain, Florent, Antoine, Emmanuel et Michael, pour les nombreux Schanges et pour la bonne ambiance. Je remercie 1'Squipe du DCPR imphquSe dans le projet GasEI, FrSdSrique, Pierre-Alexandre et RenS, pour leur disponibihtS de participer aux reunions de travail qui m'ont per mis de comprendre le problSme abordS, et pour leur retour prompt sur mon travail. Je remercie sincerement Marie-Laure, pour son accueil tree chaleureux au sein du DCPR, et pour toute son aide. Je remercie Gregory Kucherov pour m'avoir accepts en stage de recherche pendant 1'StS 2000, en me donnant, entre autres, la possibility de connaitre de prSs le LORIA, et le sujet de recherche de cette these. Je souhaite aussi remercier mes professeurs de la Faculty de lagi, Dorel Lucanu, Dan Cristea, Liviu Ciortuz et CosticS Cazacu, qui ont guide mes premiers pas dans la recherche, ainsi que le professeur Grigor Moldovan de Cluj-Napoca pour avoir accepts que je continue ma recherche en France. IV Je remercie mes parents, ma grand-m6re, mon fr6re et ma belle-sceur, qui m'ont toujours encouragGe et soutenue avec beaucoup d'aEection. Je remercie tout particuli^rement mes parents d'avoir pu se dGplacer jusqu'& Nancy pour assister & ma soutenance. C'est & eux que cette th6se est d6di6e. Je tiens aussi & remercier chaleureusement tous mes amis, pour leurs encouragements, pour les mo ­ ments agrGables partagAs ensemble, et pour avoir 6t6 & mes cot6s dans les moments diHiciles. Ceux de Ia§i : Ana, Veronica, Corina, Elena, Dan, et Vlad; et aussi ceux que j'ai eu la chance de connaltre & Nancy tout au long de ma th6se : Maria, Simona, Adrian, Szil&rd, Adriana, Alina, Cristi, Diana, Jorg, Lavinia, Ohvier, loana, Vali, Haritina, Elena, Mihai, Costi, Irina, Ela, Daniela, Feirouz, Eugen, Radu, Sorin, Dan, Emmanuel, Christophe et Luc. Table des matieres Table des figures xi Introduction 1 1 Chimie physique et ingenierie des reactions de combustion 5 1.1 Importance des reactions de combustion des hydrocarbures ................................................ 5 1.2 Classes de molecules ................................................................................................................. 5 1.2.1 Alcanes.......................................................................................................................... 6 1.2.2 AlcGnes.......................................................................................................................... 6 1.2.3 Aromatiques ................................................................................................................. 6 1.3 Combustion dans les moteurs et les carburants..................................................................... 7 1.3.1 Moteur & allumage commands .................................................................................... 7 1.3.2 Moteur Diesel................................................................................................................. 9 1.3.3 Moteur & allumage par compression d'un melange homogene ................................. 9 2 Mecanismes reactionnels 13 2.1 Introduction ................................................................................................................................ 13 2.2 Exemple de la pyrolyse du n6opentane & faible avancement ......................................... 14 2.3 Description formelle d'un mecanisme reactionnel .................................................................. 16 2.3.1 Vitesse de reaction ........................................................................................................ 17 2.3.2 Module matMmatique ................................................................................................... 18 2.3.3 Donnies thermodynamiques .......................................................................................... 18 2.3.4 Donnies de transport ................................................................................................... 19 2.4 Methodologie de conception et de validation d'un module de reactions ............................... 19 2.4.1 Sequence experimental ................................................................................................ 19 2.4.2 Sequence de moderation ............................................................................................. 20 2.4.3 Sequence d'analyse et ajustement................................................................................. 20 2.5 Complexite de la conception et de la validation d'un mecanisme reactionnel ..................... 20 3 Solutions de la chimie informatique pour la generation automatique de mecanismes reactionnels 21 3.1 Historique ................................................................................................................................... 21 3.2 Proprietes ................................................................................................................................... 22 v VI IbbJe des matures 3.3 Methods de construction ........................................................................................................... 22 3.4 Problemes informatiques & resoudre ......................................................................................
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