%A"Ibanescu, L" %D2004 %I; Institut National Polytechnique, 54 - Nancy (France) %2 %J[] %K37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY, 02 PETROLEUM, COMBUSTION KINETICS, GRAPH THEORY, CANONICAL TRANSFORMATIONS, RADICALS, PYROLYSIS, ALGORITHMS, HYDROCARBONS, COMPUTERIZED SIMULATION, E CODES, MOLECULAR STRUCTURE, CHEMICAL BONDS %PMedium: ED; Size: 212 pages %TRule-based programming and strategies for automated generation of detailed kinetic models for gas phase combustion of polycyclic hydrocarbon molecules; Programmation par regles et strategies pour la generation automatique de mecanismes de combustion d'hydrocarbures polycycliques %XThe primary objective of this thesis is to explore the approach of using rule-based systems and strategies, for a complex problem of chemical kinetic: the automated generation of reaction mechanisms. The chemical reactions are naturally expressed as conditional rewriting rules. The control of the chemical reactions chaining is easy to describe using a strategies language, such as the one of the ELAN system, developed in the Protheo team. The thesis presents the basic concepts of the chemical kinetics, the chemical and computational problems related to the conception and validation of a reaction mechanism, and gives a general structure for the generator of reaction mechanisms called GasEI. Our research focuses on the primary mechanism generator. We give solutions for encoding the chemical species, the reactions and their chaining, and we present the prototype developed in ELAN. The representation of the chemical species uses the notion of molecular graphs, encoded by a term structure called GasEI terms. The chemical reactions are expressed by rewriting rules on molecular graphs, encoded by a set of conditional rewriting rules on GasEI terms. The strategies language of the ELAN system is used to express the reactions chaining in the primary mechanism generator. This approach is illustrated by coding ten generic reactions of the oxidizing pyrolysis. Qualitative chemical validations of the prototype show that our approach gives, for acyclic molecules, the same results as the existing mechanism generators, and for polycyclic molecules produces original results. %0Thesis/Dissertation %NFRNC-TH-6589;TRN: FR0603391 %1 %CFrance %Rhttps://doi.org/ TRN: FR0603391 FR %GFrench