Dissertations / Theses on the topic 'Modélisation cinétique chimique'
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Jallais, Simon. "Etude expérimentale et modélisation de l'oxydation d'hydrocarbures légers." Poitiers, 2001. http://www.theses.fr/2001POIT2334.
Sabonnadière, Marc. "Etude et modélisation d'un laser chimique HF photo-initié." Aix-Marseille 1, 1999. http://www.theses.fr/1999AIX11020.
Cochegrue, Hélène. "Modélisation cinétique du reformage catalytique sur catalyseur Pt-Sn/Al2O3." Poitiers, 2001. http://www.theses.fr/2001POIT2262.
Blanchin, Stéphane. "Modélisation cinétique de l'hydrodésazotation de la quinoléine et de ses intermédiaires de réaction." Poitiers, 2001. http://www.theses.fr/2001POIT2319.
Pelletier, David. "Modélisation de la cinétique chimique dans les plasmas inductifs application aux procédés." Thèse, Université de Sherbrooke, 2006. http://savoirs.usherbrooke.ca/handle/11143/1792.
Pelletier, David. "Modélisation de la cinétique chimique dans les plasmas inductifs : applications aux procédés." Grenoble INPG, 2006. https://hal.archives-ouvertes.fr/tel-01331569.
The chemical equilibrium (CE), often used as a first approximation in the modeling of thermal plasma processes, does not always make it possible to explain the experimental results, in particular in the vicinity of a wall or a surface placed under the plasma jet. A numericaf tool allowing the analysis of effects related to chemical kinetics in atmospheric ICP was developed under FLUEN© and applied on a process of silicon purification by plasma. The first results show that the assumption of CE is valid within plasma, but not in the interfacial zone between the plasma and the target where a broad variation with CE was predicted. Ln addition, an experimental validation of the numerical model was carried out by a spectroscopie study of an ICP torch, and general kinetics studies through the attack of a graphite target by an Ar-02 plasma
Pommier, Pierre-Lin. "Modélisation de l'interaction cinétique chimique - turbulence : application à la combustion homogène diesel." Paris 6, 2008. http://www.theses.fr/2008PA066354.
The objective of this thesis is to study the interaction between chemical kinetics and turbulence applied to homogeneous Diesel combustion (HCCI). Heterogeneities air-fuel mixture control the heat release rate and are directly linked to emissions during the engine cycle. The proposed model based on a particular method takes into account the heterogeneities of temperature and species present in the combustion chamber. Heterogeneities are modelled by random vectors (i. E. Particles) of species mass and temperature. The 0D model used describes two physical phenomena: the chemical kinetics and the mixture between the particles. The micro-mixing time is modelled by a k-ε turbulence model. Model against experimental data shows overall satisfactory agreement. However, this approach is very promising and can be linked to 3D approach, where this model can be implemented in each computational cell
Ristori, Alain. "Modélisation de la combustion du gazole : étude des aspects chimiques." Orléans, 2000. http://www.theses.fr/2000ORLE2057.
Rafalimanana, Célestin Alexis. "Contribution à la modélisation des cinétiques réactionnelles, à la simulation et à la conduite thermique des réacteurs de chimie fine." Toulouse, INPT, 1990. http://www.theses.fr/1990INPT039G.
Chamouleau, Françoise. "Étude et modélisation de la cinétique de synthèse enzymatique de palmitates de glucose et de fructose." Vandoeuvre-les-Nancy, INPL, 2002. http://www.theses.fr/2002INPL120N.
The aim of this work is to study the kinetics of sugar esters synthesis in the presence of glucose or fructose and palmitic acid. These syntheses were conducted at 60°C in 2-methyl-2-butanol. Immobilised lipase B of Candida antarctica was used as biocatalyst. The explored parameters in this study are: the origin of lipase, the nature of the support, the type of immobilisation, the quantity of water and the solubility and dissolution rate of sugars. These studies showed that these reactions are affected mainly by the quantity of water, the solubility and the dissolution rate of sugars. The control of water by the use of molecular sieves allowed to reach a conversion yield of fatty acid about 98% for two sugars. However the reactions in the presence of glucose are slower compared to these conducted with fructose. This behaviour is due to the low solubility of the glucose (14 mM). The obtained results were structured in the form of a Bi-Bi ping pong kinetics model. This model was validated in a broad domain of concentrations of substrates and enzymes. It was used thereafter as a tool to define the best conditions of these reactions
Thivet, Frédéric. "Modélisation et calculs d'écoulements hypersoniques en déséquilibre chimique et thermodynamique." Châtenay-Malabry, Ecole centrale de Paris, 1992. http://www.theses.fr/1992ECAP0257.
Humbert, Laurent. "Modélisation thermique et cinétique du vapocraquage de mélanges gazeux légers." Aix-Marseille 3, 1998. http://www.theses.fr/1998AIX30005.
This memo describes the development of a steam-cracking furnace model to optimise furnace operating conditions. The model is a knowledge model using heat transfer laws, pressure drop equation and simplified kinetic reactions scheme. The coking model and its effects on furnace operations are taken into account in model. Coke is the principal constraint which reduces run length and decreases the selectivity of steam cracking operations. The first part of this report describes the literature and the existing tools. It presents also the version developed for Lavera old horizontal gas furnaces cracking. The second part is development, tuning and validation of the model for new vertical furnaces. The kinetic scheme from the previous version has been tuned by little adjustment of the kinetic constants. Heat transfer, pressure drop and coking models are updated with new laws to improve the results of the models and to take into account of the new technology of the furnace. Then, the model has been tuned on a large set of industrial data and validated following a sever procedure before use in simulation. Applications of the model, which are the justification of the work progressed, are described in the third part. The first application is to follow actual runs to check the running conditions of the furnace and to detect as soon as possible any unexpected event. The second application is optimisation of turn operating conditions to improve the benefit of the plant. .
Barathieu, Patrick. "Modélisation cinétique et analyse structurale des dépôts de sipos élaborés par LPCVD." Toulouse, INPT, 1999. http://www.theses.fr/1999INPT047H.
Vilmin, Franck. "Cinétique réactionnelle aux interfaces silice : silane décrite par spectroscopie infrarouge et modélisation multivariée." Caen, 2013. http://www.theses.fr/2013CAEN2064.
The presence of physisorbed water during the silanisation silica is well known for strongly influencing the silane reactivity, but its role in the surface reaction schemes is still subject to many speculations. In this work, the reactivity of bis[3-(triethoxysilyl)propyl] tetrasulfide (TESPT), widely used in the rubber industry on hydrated precipitation silica, was investigated by a new methodology, combining state of the art instrumental developments for quantitative infrared spectroscopy of adsorbed species and advanced chemometrics, including a novel data processing algorithm, called HADS-MCR (Heuristic Adsorption Desorption Soft modeling – Multivariate Curve Resolution), multivariate calibration, and non-isothermal kinetic modeling. The predominating reaction scheme is elucidated in conditions representative of industrial mixing process at the molecular scale. It is shown that TESPT chemisorption is governed by two competitive reaction routes both producing only ethanol in gas phase: (i) direct grafting reaction between an ethoxy moiety and a silica surface silanol, (ii) silane hydrolysis followed by co-condensation with a vicinal silane species. Reactions involving silanol-silanol condensation with production of water were not found significant. Although several types of water coexist on hydrated silica surface, it is demonstrated that strongly adsorbed monolayer water (Ea = 44 ± 2 kJ mol-1) which represents ~ 5% w/w of the physisorbed water is of primary importance in the hydrolysis reaction. Its relative surface concentration with respect to the amount of physisorbed silane is strongly correlated to the final ratio between co-condensation and grafting
Clerc, Laurent. "Broyage ultrafin de carbonates naturels. Paramétrisation, modélisation et conséquences physico-chimiques." Grenoble INPG, 1992. http://tel.archives-ouvertes.fr/tel-00844549.
Mercado, Cabrera Antonio. "Modélisation de la cinétique chimique d'un plasma en extinction dans un disjoncteur basse tension." Toulouse 3, 2003. http://www.theses.fr/2003TOU30007.
Deniel, Marie-Hélène. "Modélisation dynamique de systèmes réactifs complexes : applications en oxydoréduction et en photochimie." Toulouse 3, 1996. http://www.theses.fr/1996TOU30157.
Bounaceur, Roda. "Modélisation cinétique de l'évolution thermique des pétroles dans les gisements." Vandoeuvre-les-Nancy, INPL, 2001. http://docnum.univ-lorraine.fr/public/INPL_T_2001_BOUNACEUR_R.pdf.
The aim of this work is to obtain a better understanding of the reactions involved in the thermal cracking of crude oil in sedimentary basins, and to study its kinetics as a function of temperature and pressure. We study the kinetics of pyrolysis of alkanes at low temperature, high pressure and high conversion and we propose three methods of reduction of the corresponding mechanisms. Several compounds having an inhibiting or accelerating effect on the rate of decomposition of alkanes were also studied. This research led to the construction of a general kinetic model of 5200 elementary steps representing the pyrolysis of a complex mixture of 52 molecules belonging to various chemical families: 30 linear alkanes (from CH4 to C30H62), 10 branched-chain alkanes (including pristane and phytane), 2 naphtenes (propylcyc1opentane and propycyclohexane), tetralin, l-methylindan, 4 aromatics (benzene, toluene, butylbenzene and decylbenzene), 3 heteroatomic compounds (a disulfide, a mercaptan and H2S). This model is compared to experimental data coming from the pyrolysis of two oils: one from the North Sea and the other from Pematang. The results obtained show a good agreement between the experimental and simulated values. Then, we simulated the cracking of these two oils by using the following burial scenario: initial temperature of 160°C, 50 m per million years (ma) in a constant geothermal gradient of 30°C/km, implying a heating rate of 1. 5°C/ma. Under these conditions, our model shows that these two oils start to crack only towards 210-220°C and that their time ofhalf-life corresponds to a temperature around 230- 240°C. The model also makes it possible to simulate the evolution of geochemical parameters such as the GOR, the API degree. .
Rouquet, Sylvie. "Modélisation du dépôt CVD de silicum à partir de silane : cinétique des réactions en phase gazeuse." Perpignan, 2000. http://www.theses.fr/2000PERP0382.
This work is devoted to the simulation of the Chemical Vapour Deposition process in the specific case of silicon deposition from silane. The kinetics of the gas phase reactions was carefully analysed, and a chemical mechanism involving 144 reactions (72 forward plus 72 backward reactions) was developed. QRRK (Quantum Rice Ramsperger Kassel) theory was used to account for the influence of pressure on the reaction kinetic constants. A preliminary analysis was conducted in order to better grasp the performances and limits of the theory and the kinetic calculations were successfully compared to the experimental data available. However, a careful examination of the calculated rate constants suggested that the thermodynamic data related to a few species should be reconsidered. A few simulations of silicon deposition were finally conducted and our chemical scheme was compared to that previously proposed by Coltrin et al
Herbinet, Olivier. "Etude expérimentale et modélisation de la décomposition thermique de l'exo-tricyclo [5. 2. 1. 0 2,6] décane." Vandoeuvre-les-Nancy, INPL, 2006. http://docnum.univ-lorraine.fr/public/INPL/2006_HERBINET_O.pdf.
The thermal decomposition of the exo-tricyclo [5. 2. 1. 0 2,6] decane, a tricyclic alkane which is part of some fuels used in aeronautics, was studied at the DCPR in the scope of the development of the cooling system of the engine of hypersonic aircrafts. The experimental study of the thermal decomposition of this alkane was performed with a jet stirred reactor, at atmospheric pressure, at high dilution, at residence times between 0. 5 and 6s and for a wide range of temperatures (673-1173 K). The formation of 53 products of the reaction was observed during this study. A mechanism of the pyrolysis of the exo-tricyclo [5. 2. 1. 0 2,6] decane was developed (2789 reactions ; 929 molecular, radical et biradical species) and was validated from experimental results. The kinetic analysis of the mechanism highlighted the importance of the reactions of unimolecular initiation on the consumption of the reactant
Cadoré, Eric. "Mécanismes de dissolution du quartz dans les solutions naturelles : étude expérimentale et modélisation." Toulouse 3, 1995. http://www.theses.fr/1995TOU30251.
Darwich, Chaza. "Définition et modélisation d'un procédé de synthèse de la N-aminopipéridine en régime continu : cinétique, mécanistique et extraction." Lyon 1, 2005. http://www.theses.fr/2005LYO10029.
Leroux, Alain. "Modélisation d'écoulements supersoniques hors-équilibre chimique et thermique." Rouen, 1997. http://www.theses.fr/1997ROUES064.
Contreras, Maria. "Application de la modélisation moléculaire à la conversion des résidus pétroliers." Paris 6, 2013. http://www.theses.fr/2013PA066670.
Le pétrole brut est un mélange complexe d'hydrocarbures, qui grâce au raffinage est converti dans une grande variété de produits. Les bruts légers devenant de moins en moins accessibles, les raffineries affrontent le défi de valoriser les bruts lourds via des processus très complexes comme l'hydroconversion. Dans le but de mieux comprendre les réactions catalytiques ayant lieu dans ce processus, on propose dans cette thèse une étude multi-échelle des réactions d'hydroconversion d'une molécule modèle (1-méthylnaphthalène) en présence d'un catalyseur à base de MoS2. Les réactions d'hydroconversion en présence d'un catalyseur peuvent être décrites à travers un modèle cinétique, ce qui permet de faire le pont entre les événements microscopiques et macroscopiques observés. Les paramètres de ce modèle peuvent être générés à l'aide de résultats expérimentaux et/ou de simulation quantiques (DFT) ou via un champ de force réactif (ReaxFF). ReaxFF est une méthode plus rapide que les méthodes quantiques pour simuler la réactivité dans les systèmes d'hydrocarbures, mais nécessite un paramétrage pour décrire les systèmes étudiés. On présente dans cette thèse ce paramétrage et des simulations de dynamique moléculaire réactifs (RMD) de décomposition thermique et d'hydroconversion en présence et absence du catalyseur. Les simulations RMD semblent limitées par l'échelle de temps. Une approche kMC, sur une base de données thermodynamique à partir de calculs DFT, a permis de monter dans l'échelle de temps et décrire des rares événements catalytiques en utilisant une quantité raisonnable de ressources informatiques. Cette approche a été validée par des expériences d'hydroconversion catalytique
Bellimam, Moulay Ahmed. "Etude expérimentale et modélisation de l'oxydation des hydrocarbures supérieurs : le N-pentane, le N-heptane, le néopentane et l'isooctane." Orléans, 1992. http://www.theses.fr/1992ORLE2147.
Fichet, Vincent. "Modélisation de la combustion du gaz naturel par réseaux de réacteurs avec cinétique chimique détaillée." Phd thesis, Ecole Centrale Paris, 2008. http://tel.archives-ouvertes.fr/tel-00549790.
Vicquelin, Ronan. "Tabulation de la cinétique chimique pour la modélisation et la simulation de la combustion turbulente." Phd thesis, Ecole Centrale Paris, 2010. http://tel.archives-ouvertes.fr/tel-00495761.
Borge, Egil. "Modélisation de la cinétique chimique d'un plasma d'arc d'hexafluorure de soufre (SF6) en présence d'impuretés." Toulouse 3, 1995. http://www.theses.fr/1995TOU30184.
Obounou, Marcel. "Modélisation de la combustion turbulente non prémélangée avec prise en compte d'une cinétique chimique complexe." Rouen, 1994. http://www.theses.fr/1994ROUE5011.
Zurbach, Stéphan. "Modélisation de la combustion turbulente non-prémélangée avec prise en compte d'une cinétique chimique detaillée." Châtenay-Malabry, Ecole centrale de Paris, 1998. http://www.theses.fr/1998ECAP0562.
Khou, Jean-Charles. "Modélisation des traînées de condensation par interaction entre l'aérodynamique, la cinétique chimique et la microphysique." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066164/document.
In the framework of the impact of aviation on climate change studies, the involvement of contrails is identified as one of the most uncertain components. In this context, this study aims to better describe the physico-chemical properties of the plume in the near-field of an aircraft, for they could be critical to contrails properties.To this end, RANS spatial simulations have been performed using the code CEDRE of ONERA, taking into account the microphysical processes, chemical reactions, and the air flow around and in the wake of a realistic civil transport aircraft. Microphysical models have been implemented in order to describe the soot activation processes and the condensation and evaporation of water upon their surface.A validation phase of the code has been carried out for each of the processes taken into account, showing good agreements with data from the literature. Sensitivity studies have also been performed in order to assess the impact of atmospheric parameters and exhaust characteristics on formed contrails properties. The increase of the fuel sulphur content leads to increased soot activation that results in a shorter contrail onset and increased contrail opacity. If the amount of emitted water is sufficient, the increase of the number of ejected soot particles causes an increase of ice concentration that results in an important increase of contrail opacity and surface area
Nzihou, Ange. "Cinétique de cristallisation de l'hydrate de cyclopropane : méthodes expérimentales et modélisation de la croissance." Toulouse, INPT, 1994. http://www.theses.fr/1994INPT045G.
Mati, Karim. "Cinétique de combustion du gazole à haute pression : étude expérimentale et modélisation." Orléans, 2005. http://www.theses.fr/2005ORLE2023.
Allouch, Ahmad. "Détection du radical HO2. /O2-. : élaboration de pièges de type nitrone-ester ; détermination fiable des constantes de vitesse de piégeage par modélisation cinétique après traitement du signal RPE." Aix-Marseille 1, 2005. http://www.theses.fr/2005AIX11020.
Martins, Rogerio. "Modélisation de la réactivité à partir d'une base de données cinétiques de réactions et de descripteurs moléculaires." Aix-Marseille 3, 2002. http://www.theses.fr/2002AIX30020.
Our work aims to help prediction and comprehension of reactivity of electrophilic radicals HO·, Cl· and F· with volatile organic compounds starting from structure-reactivity models. These models are validated for a widest range of data. To this end, we have developed a kinetic database of bimolecular reactions in gas phase indexed by structure and a database of molecular descriptors. By exploiting these databases using statistical tools such as the Exploratory Data Analysis, we have obtained predictive models of reactivity and that give elements of explanation to the reactivities of the molecules
Chamayou, Alain. "Étude d'une réaction polyphasique de chimie fine : modélisation - mise au point d'un réacteur pilote continu." Toulouse, INPT, 1993. http://www.theses.fr/1993INPT022G.
Paolucci-Jeanjean, Delphine. "Hydrolyse enzymatique d'amidon de manioc en réacteur à membrane. Conception et étude d'un nouveau procédé. Modélisation cinétique." Montpellier 2, 2000. http://www.theses.fr/2000MON20006.
Belfadhel, Hatem. "Approche expérimentale et modélisation du broyage fin et ultra-fin de solides en voie humide dans un broyeur à billes agité." Toulouse, INPT, 1998. http://www.theses.fr/1998INPT011G.
Techasena, Onrawee. "Modélisation du séchage à l'air chaud de produits alimentaires granuleux." Châtenay-Malabry, Ecole centrale de Paris, 1989. http://www.theses.fr/1989ECAP0107.
Sali, Diane. "Modélisation du comportement physico-chimique des argiles de barrières ouvragées au contact de solutions naturelles." Université Louis Pasteur (Strasbourg) (1971-2008), 2003. http://www.theses.fr/2003STR13243.
The numerous geochemical models which were developed to study fluid-rock interactions do not generally include a good consideration of the physical rock properties, underestimating the reaction surfaces of minerals. They are nevertheless essential parameters because they intervene in the kinetic equations of the fluid-rock interactions. It is necessary to understand them better to go towards kinetic models closer to long-term behaviour of the natural systems. This work developed KINDEV, a new model which refines the kinetic model KINDIS by integrating a module which takes into account the mineral morphology. KINDEV permits to study the influence of the reactive surfaces and the morphology of minerals, and highlights the importance of these parameters. KINDEV was applied to study the evolution of engineered barriers for radioactive waste confinement, constituted by bentonite MX80, a compacted swelling clayey material. Such a rock is formed with by minerals presenting very variable reaction surfaces with very fine clayey particles and coarse accessory phases. The reaction kinetics of the finest minerals is accelerated in KINDEV, leading to modifications of the fluid chemistry and so to the whole sequences of secondary crystallizations. Secondary minerals having high surface/volume ratio are preferentially precipitated in the system. Competitions between the secondary phases able to retain the various chemical elements in the fluid are modified. The engineered barrier is in contact with a steel container which surrounds the radioactive waste. The impact of the iron released in the system by corrosion of the container was the object of a particular study where KINDEV allowed to study various morphologies of iron sources. So in the interface between the engineered barrier and the container we showed two possible scenarios according to the degree of iron corrosion. When there is a lot of iron released in the system, this one evolves towards saponite and vermiculite precipitation. When the iron source is weak, the bentonite is less affected by mineralogical alterations and one sees forming essentially chlorites
El-Hafaia, Toufik. "Étude expérimentale et modélisation de la cinétique de formation des hydrates d'éthane et de propane." Toulouse, INPT, 1999. http://www.theses.fr/1999INPT033G.
Wolff, Eric. "Cinétique et modélisation de la lyophilisation sous vide et de la lyophilisation à pression atmosphérique." Toulouse, INPT, 1988. http://www.theses.fr/1988INPT040G.
Pago, Catherine. "Etude expérimentale et modélisation de la nucléophilie d'amines bioactives." Aix-Marseille 3, 1998. http://www.theses.fr/1998AIX30055.
Guilhem, de Lataillade Amaury de. "Modélisation détaillée des transferts radiatifs et couplage avec la cinétique chimique dans des systèmes en combustion." Toulouse, INPT, 2001. http://www.theses.fr/2001INPT004H.
Cayuela, Chantal. "Cinétique et modélisation de la production de pénicilline acylase par Escherichia coli recombinée sur milieu complexe." Vandoeuvre-les-Nancy, INPL, 1990. http://docnum.univ-lorraine.fr/public/INPL_T_1990_CAYUELA_C.pdf.
Baijot, Vincent. "Modélisation et simulation multi-niveaux de la combustion d'une thermite composée de nanoparticules Al/CuO : des phénomènes microscopiques à la simulation du système en combustion." Thesis, Toulouse 3, 2017. http://www.theses.fr/2017TOU30262/document.
This thesis work deals with understanding and modeling the combustion of a mixture of nanoparticle made of aluminum and metal oxide. In this context, we developed a kinetic model, based on multiple elementary phenomena : diffusion, reaction, condensation, vaporization and decomposition. We showed that this model allows to predict the evolution of the pressure generated during the combustion as a function of multiple parameters : packing, proportion of aluminum and metal oxide, and particle sizes. Finally, this model have been coupled with a description of the thermal transport, in order to study the effect of heat losses in a combustion chamber
El, Khatib Mazen. "Mécanisme et modélisation des réactions intervenant au cours de la synthèse d'une hydrazine d'intérêt pharmaceutique : le N-amino3-aza bicyclo [3,3,0]octane." Lyon 1, 1994. http://www.theses.fr/1994LYO18994.
Morabito, Daniel. "Production d'acide lactique par Lactobacillus casei sur lactoserum : études cinétiques, modélisation et simulation de procédé intégré." Vandoeuvre-les-Nancy, INPL, 1994. http://docnum.univ-lorraine.fr/public/INPL_T_1994_MORABITO_D.pdf.
Chenou, Catherine. "Cinétique et modélisation de l'adsorption de la serum albumine bovine en chromatographie d'échange d'ions." Vandoeuvre-les-Nancy, INPL, 1993. http://www.theses.fr/1993INPL088N.
Targui, Boubekeur. "Modélisation et observation des colonnes à distiller." Lyon 1, 2000. http://www.theses.fr/2000LYO10020.