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Teses / dissertações sobre o tema "Kinetic modelling"

Autor: Grafiati
Publicado: 4 de junho de 2021
Última modificação: 25 de julho de 2025

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1

Munkondya, Ferguson Mukozoke. "Kinetic modelling of leaching." Thesis, Imperial College London, 1989. http://hdl.handle.net/10044/1/47583.

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2

Johansson, David. "Kinetic modelling of autoignition phenomena." Licentiate thesis, Stockholm : Kemiteknik, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4516.

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3

Gilliland, David. "Kinetic modelling of preservative systems." Thesis, Queen's University Belfast, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334622.

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4

Marsano, Flavio. "Chemical kinetic modelling of hydrocarbon combustion." Thesis, Cardiff University, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.402067.

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5

Potter, Mark Lee. "Detailed chemical kinetic modelling of propulsion fuels." Thesis, Imperial College London, 2004. http://hdl.handle.net/10044/1/7995.

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6

Hagey, H. Louis. "Kinetic modelling of synthesis gas into hydrocarbons." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2001. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/NQ58214.pdf.

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7

Rizos, Konstantinos-Athanassios. "Detailed chemical kinetic modelling of homogeneous systems." Thesis, Imperial College London, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.407143.

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8

Binns, Michael John. "Kinetic modelling of chemical and biochemical networks." Thesis, University of Manchester, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496236.

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The modelling of chemical and biochemical systems is highly dependent on the reaction network of the system. A reaction network should contain all the reactions which can occur in addition to the species involved. However in many cases there will be reactions occurring which are missing from the network. These are called gaps (Reed et al., 2003; Duarte et al, 2004) and occur because the databases of reactions used to build them are incomplete. The main aim of this work is to identify all the reactions which can occur in a given system including the unknown ones. This is accomplished through a
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9

Reece, Christian. "Kinetic analysis and modelling in heterogeneous catalysis." Thesis, Cardiff University, 2017. http://orca.cf.ac.uk/103737/.

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A combination of Temporal Analysis of Products, Temperature Programmed Reduction, and Density Functional theory techniques have been used to perform kinetic analysis on data from heterogeneous catalysis experiments. A new method of data filtering has been developed for Temporal Analysis of Products, and has been applied to a system of 4 Pt−Mo2C, and the current methodology has been expanded upon to calculate rate coefficients for the oxidation of CO to CO2 via the Boudard reaction. From the kinetic constants it appears that a phase change occurs in the material at approximately 200�C. The curr
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10

Hameed, Samreen. "Kinetic Analysis and Modelling of Cellulose Pyrolysis." Thesis, Curtin University, 2019. http://hdl.handle.net/20.500.11937/75984.

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Pyrolysis is one of the thermochemical techniques to convert biomass into bio-oil, bio-char and gaseous products. This work has focused on modelling the kinetic behaviour of cellulose, which is the most abundant component in any type of biomass, under slow and fast pyrolysis conditions and in the presence of inorganic species using Distributed Activation Energy Model (DAEM). In addition, cellulose pyrolysis product yield has been estimated using Computational Fluid Dynamics (CFD) modelling framework.
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11

Altıok, Duygu Tokatlı Figen. "Kinetic modelling of lactic acid production from whey/." [s.l.]: [s.n.], 2004. http://library.iyte.edu.tr/tezler/master/gidamuh/T000471.pdf.

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12

Newton, Timothy John. "Computer modelling of poly-#beta#-hydroxybutyrate synthesis in alcaligenes eutrophus." Thesis, University of Newcastle Upon Tyne, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.262922.

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13

Mehrvar, Mehrab. "Kinetic modelling and a novel packed bed photocatalytic reactor." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape17/PQDD_0003/NQ30630.pdf.

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14

Gooch, S. D. "Design and mathematical modelling of the kinetic sculpture Blade." Thesis, University of Canterbury. Mechanical Engineering, 2001. http://hdl.handle.net/10092/7844.

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Christchurch born artist Len Lye (1901- 1980) built the kinetic sculpture, Blade (1965), as a prototype for what he perceived to be a much larger work. This thesis presents a study, which predicts the vibratory response of Blade and develops a design for the sculpture to be built at the largest practical economic size. Len Lye's aesthetic requirements stipulate that the vibratory blade form of the scaled sculpture must be geometrically similar to the original work and that static similarity should exist between the original and the scaled blades. Dimensionless formulae are derived and used
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15

Hamlet, Colin G. "Monochloropropanediols in bread : model dough systems and kinetic modelling." Thesis, University of Nottingham, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.408579.

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16

CAMPAJOLA, Carlo. "Modelling financial lead-lag interactions with Kinetic Ising Models." Doctoral thesis, Scuola Normale Superiore, 2020. http://hdl.handle.net/11384/90680.

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17

Turner, Clare Ruth. "Laminar kinetic energy modelling for improved laminar-turbulent transition prediction." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/laminar-kinetic-energy-modelling-for-improved-laminarturbulent-transition-prediction(404aef03-247f-47ed-852b-b45b2f44a300).html.

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This thesis considers the advantages of incorporating laminar kinetic energy modelling into turbulence modelling, in order to predict laminar-turbulent transition. The final aim is to implement an improved transition model into the industrial Finite-Volume code, Code Saturne. The literature review suggests that in order for a RANS-based model to predict transition accurately, modelling of complex, anisotropic phenomena is necessary. The Walters-Cokljat model is shown to compare very well to other transition modelling methods, including correlation-based modelling. The Walters-Cokljat model is
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18

Shaw, Benjamin Milton. "Statistical issues in kinetic modelling of gas-phase ethylene copolymerization." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape8/PQDD_0007/NQ42976.pdf.

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19

Stewart, J. "Applying micro-kinetic techniques to the modelling of automotive catalysis." Thesis, Queen's University Belfast, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.677703.

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Kinetic modelling of aftertreatment systems have become a major part of catalyst evaluation and development. A large number of kinetic models have appeared in literature over the past number of decades, varying in application from single reaction models to models capable of simulating a full reaction set for automotive application. All the kinetic models however use either one of two approaches, global kinetics or microkinetics. The kinetic model developed in this work uses both kinetic approaches, allowing the user to select the kinetic approach required for the simulation for each individual
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20

Gonzalez, Calderon Juan David. "Molecular and Kinetic Modelling of the Ammonia Oxidation on Platinum." Thesis, The University of Sydney, 2017. http://hdl.handle.net/2123/17683.

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The thesis contributes to the fundamental understanding of the chemistry of ammonia oxidation on platinum. The research concentrates on determining the kinetic and reaction mechanisms for the NH3(g) oxidation with O2(g) on flat and stepped platinum surfaces using first-principles methodologies. The research finds direct applications in the modelling of the NO(g) production from NH3(g), a significant key step in the HNO¬3 manufacture through the Ostwald process. This process is industrially very significant because nearly all of the world's HNO3 is made from NH3(g), and most of the world’s HNO3
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21

MANCA, NICOLO'. "Functional modelling and prototyping of electronic integrated kinetic energy harvesters." Doctoral thesis, Politecnico di Torino, 2017. http://hdl.handle.net/11583/2675157.

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The aim of developing infinite-life autonomous wireless electronics, powered by the energy of the surrounding environment, drives the research efforts in the field of Energy Harvesting. Electromagnetic and piezoelectric techniques are deemed to be the most attractive technologies for vibrational devices. In the thesis, both these technologies are investigated taking into account the entire energy conversion chain. In the context of the collaboration with the STMicroelectronics, the project of a self-powered Bluetooth step counter embedded in a training shoe has been carried out. A cylindrical
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22

Stanford, Natalie Jane. "Towards a full genome-scale model of yeast metabolism." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/towards-a-full-genomescale-model-of-yeast-metabolism(1c1c018e-3679-4807-ae1b-79d316e09a22).html.

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Gaining a quantitative understanding of metabolic behaviour has long been a major scientific goal. Beginning with crude mass balance experiments and progressing through enzyme kinetics, single-pathway models and collaborative efforts such as a community- based yeast reconstruction and onwards to the digital human. The primary goal of this research was to generate a large-scale kinetic metabolic model of yeast metabolism. As a community our ability to produce large-scale dynamic metabolic models has typically been limited by the time and cost involved in obtaining exact measurements of all rele
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23

Meintjes, Maria Magdalena. "Fermentation coupled with pervaporation : a kinetic study / Meintjes M.M." Thesis, North-West University, 2011. http://hdl.handle.net/10394/7283.

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Ethanol production through biomass fermentation is one of the major technologies available to produce liquid fuel from renewable energy sources. A major problem associated with the production of ethanol through fermentation remains the inhibition of the yeast Saccharomyces cerevisiae by the produced ethanol. Currently high water dilution rates are used to keep the ethanol concentrations in the fermentation broth at low concentrations, resulting in low yields and increased downstream processing to remove the excess water. Yeast strains that have a high tolerance for ethanol have been isolated b
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24

Johansson, Dan. "Carbohydrate degradation and dissolution during Kraft cooking : Modelling of kinetic results." Licentiate thesis, Karlstad University, Faculty of Technology and Science, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-1626.

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<p>Chemical pulp fibres from wood are commonly used in products associated with packaging as well as with printing and writing. The prevalent way of liberating fibres is by subjecting wood chips to Kraft cooking. This process has a history of almost 130 years and should be both well described and well established. However, new products and new applications that use fibres as an important renewable resource make it all the more important that the properties of fibres be controllable. The properties of wood fibres are influenced by their carbohydrate composition which, in turn, is dependent on t
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25

Leamen, Michael. "Kinetic Investigation and Modelling of Multi-Component Polymer Systems with Depropagation." Thesis, University of Waterloo, 2005. http://hdl.handle.net/10012/885.

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The phenomenon of depropagation or reverse polymerization for multicomponent polymerizations has been studied in detail. The monomer Alpha-Methyl Styrene (AMS) has been copolymerized with Methyl Methacrylate (MMA) and Butyl Acrylate (BA) at temperatures ranging from 60oC to 140oC and the kinetics have been studied in the form of propagation/cross propagation and depropagation parameters. There have been multiple attempts with varying amounts of success in the past to determine the kinetic parameters for depropagating systems including work by Lowry and Wittmer as well as other modelling
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26

Leung, Kai Ming. "Kinetic modelling of hydrocarbon flames using detailed and systematically reduced chemistry." Thesis, Imperial College London, 1995. http://hdl.handle.net/10044/1/7760.

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27

Barrett, P. Hugh R. "The kinetic analysis and computer modelling of lipoprotein metabolism in man." Title page, table of contents and abstract only, 1989. http://web4.library.adelaide.edu.au/theses/09PH/09phb274.pdf.

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28

Buchanan, Ian 1953. "Kinetic modelling of horseradish peroxidase catalyzed phenol removal for reactor development." Thesis, McGill University, 1996. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=40325.

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Horseradish peroxidase (HRP) catalyzes the polymerization of aromatic compounds. These polymers precipitate from solution and may be removed by filtration or sedimentation. The useful lifetime of the enzyme is limited by inactivation which occurs during the removal process; however, the rate of enzyme inactivation is significantly lower in the presence of high molecular mass polyethylene glycol (PEG).<br>An empirical model has been developed to relate phenol concentration after complete batch reaction to the initial concentrations of phenol and HRP, both in the presence and the absence of PEG.
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29

Xu, Bin. "Coal liquefaction in a flowing-solvent reactor : experiments and kinetic modelling." Thesis, Imperial College London, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.281764.

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30

Satheesh, Britto. "Analysis of thermosetting resins using cure kinetic modelling and experimental techniques." Thesis, University of Nottingham, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.603597.

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Thermosetting resins undergo irreversible polymerization to form a 3 Dimensional Structure (3D) via a cure reaction. For the present research, properties of thermosetting resins are studied by analysing cure kinetic modelling as well as investigating various additives and fillers to enhance thermal and mechanical propelties for the modified resin composition. Different ratios of Diglycidyl Ether of Bis-Phenol A (DGEBA) are used with aliphatic amidoamine hardener to study the effects of increasing resin content on an epoxy resin/hardener sample. Epoxy/Hardener samples with ratio 2: 1, 3: I and
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31

Bennett, Claire Michelle. "Kinetic modelling of recombinant IgG2 biosynthesis in Chinese hamster ovary cells." Thesis, University of Sheffield, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.548539.

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32

Ó, Conchúir Breanndán. "Kinetic modelling of transport phenomena at the mesoscale in soft materials." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.709018.

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33

Parker, Mark John. "Kinetic modelling studies of amine-epoxide cure reactions using radiochemical tracers." Thesis, University of Surrey, 1992. http://epubs.surrey.ac.uk/843849/.

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The process of curing epoxides with amines has been for many years a route to obtain many useful materials, from everyday substances such as adhesives right through to thermoset resins used in advanced composite manufacture. This work will try to highlight how a combination of chemical and numerical techniques come together to aid the further understanding, of what is an extremely complex reaction. Chapter 1(a) is a general review of epoxy resin curing chemistry, paying particular attention as to how our understanding of the process has developed over several decades, and highlights the variou
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34

Amos, Terri Emma. "Modelling nanoscale kinetics of radiation damaged surfaces." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/10460.

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Materials in nuclear reactors and satellites experience continually damaging radiation which leads to their degradation over time. Currently, a materials safe working lifetime within these environments is estimated with a large, costly, safety margin. The work of this thesis aims to improve the usefulness of an optical technique known as reflection anisotropy spectroscopy (RAS), which once fully characterised could allow materials to be actively monitored in such environments. The intrinsic optical anisotropy of the Cu(110) surface has been exploited to study nanoscale kinetics of ion bombarde
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35

Bassili, Victor Antoine. "Catalytic amination of 1-methoxy-2-propanol : reaction pathway and kinetic modelling /." Zürich, 1991. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=9351.

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36

Biley, Chris. "Thermodynamic and kinetic modelling of iron (III) reduction with sulfur dioxide gas." Thesis, Stellenbosch : Stellenbosch University, 2015. http://hdl.handle.net/10019.1/97120.

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Thesis (PhD)--Stellenbosch University, 2015.<br>ENGLISH ABSTRACT: Recent developments in the atmospheric treatment of low-grade nickel laterite ores at Anglo American plc has culminated in the conceptual iron-focused laterite (ARFe) process. In addition to the recovery of nickel and cobalt from laterite ore, this process uniquely aims to recover iron as a saleable by-product. The reduction of soluble iron(III) (Fe(III)) by sulfur dioxide gas (SO2) is central to the ARFe concept and represents a complex, multiphase system involving simultaneous gas-liquid mass transfer, thermodynamic spec
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37

Mocke, Leanie. "Kinetic modelling of wine fermentations : why does yeast prefer glucose to fructose." Thesis, Stellenbosch : Stellenbosch University, 2013. http://hdl.handle.net/10019.1/80316.

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Thesis (MSc)--Stellenbosch University, 2013.<br>ENGLISH ABSTRACT: In the present-day competitive global market, wine industries are constantly aiming to improve the wine-making process,including the role of yeast. The most commonly used wine yeast is Saccharomyces cerevisiae, which is able to produce high quality wines, but problem fermentations do sometimes arise. The occurrence of stuck and sluggish fermentations pose a serious problem leading to loss of productivity and quality. Although the precise mechanism leading to stuck fermentations is unknown, they are often correlated with h
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38

Storr, Mark Timothy. "Computer modelling of the mode of action of gas hydrate kinetic inhibitors." Thesis, University of Warwick, 2001. http://wrap.warwick.ac.uk/79629/.

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This thesis reports an investigation of two families of potential gas hydrate inhibitor: quaternary amine carboxylates and sulphonates. Molecular dynamics simulations of the inhibitors have been performed both in liquid water and at the surface of a thin hydrate film under natural gas. Trajectories were analysed to determine inhibitor effects upon the structure of the water and the stability of the gas hydrate lattice. TIP conditions for the thin film study were determined from the calculated stability of a structure II gas hydrate under pressure. All three studies were analysed using radial d
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39

Catarino, Maria Teresa Nunes Mangas. "Thermodynamic and kinetic modelling of the redox properties of tetrahaem cytochromes C3." Doctoral thesis, Faculdade de Ciências e Tecnologia, 1998. http://hdl.handle.net/10362/4763.

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Dissertação apresentada para obtenção do grau de Doutor em Bioquímica,especialidade Bioquímica-Física, pela Universidade Nova de Lisboa, Faculdade de Cincias e Tecnologia<br>The work presented in this thesis concerns the description and modelling of the thermodynamic and kinetic properties of tetrahaem cytochromes C3 isolated from different Desulfovibrio spp.. Sulfate-reducing bacteria produce tetrahaem cytochrome C3 in large quantities. This small (13 - 15 kD) protein is located in the periplasmic space of the cells,where it has been proposed to work as a cofactor of the enzyme hydrogenase.
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40

Coleman, Matthew. "Flux balance techniques for modelling metabolic networks and comparison with kinetic models." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/50999/.

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A variety of techniques used to model metabolic networks are examined, both kinetic (ODE) models and flux balance (FB) models. These models are applied to a case study network describing CO and CO2 metabolism in Clostridium autoethanogenum, bacteria which can produce both ethanol and butanediol from a source of carbon monoxide. ODE and FB methods are also used to model a variety of simpler networks. By comparing the results from these simpler networks, the strengths and weaknesses of each examined method are highlighted, and ultimately, insight is gained into the conclusions that can be drawn
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41

BONANOMI, NICOLA. "Experimental investigation and gyro-kinetic modelling of turbulent transport in thermonuclear plasmas." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2018. http://hdl.handle.net/10281/198976.

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ITER (International Thermonuclear Experimental Reactor) rappresenterà un passo fondamentale per la realizzazione della fusione termonucleare controllata. Tra i problemi ancora aperti, il controllo del trasporto turbolento è cruciale per ITER, che richiederà alti valori di temperatura, densità e confinamento del plasma. Questo lavoro si focalizza su quattro aspetti riguardanti il trasporto di calore turbolento nel centro del plasma: l'effetto delle impurezze leggere, l'effetto delle particelle veloci, il ruolo delle instabilità su scala elettronica e delle interazioni multi-scala e l'effetto de
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42

Zhao, Wei. "Dehydrogenation mechanisms of methyl-cyclohexane on γ-alumina supported platinum subnanometric-clusters : DFT coupled with experimental kinetics and kinetic modelling". Thesis, Lyon, 2017. http://www.theses.fr/2017LYSEN052/document.

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Le reformage catalytique vise à transformer les naphtas en aromatiques à haut indice d'octane et à produire simultanément du dihydrogène. Le catalyseur utilisé est composé d’agrégats sub-nanométriques à base de platine hautement dispersées sur un support d’alumine-gamma dont le comportement en réaction pose de nombreuses questions. Nous étudions expérimentalement et théoriquement une réaction modèle qui sonde les sites métalliques, la déshydrogénation du methyl-cyclohexane en toluène. Une compréhension détaillée à l'échelle atomique des mécanismes impliqués et des paramètres cinétiques est néc
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43

Angeloudis, Athanasios. "Numerical and experimental modelling of flow and kinetic processes in serpentine disinfection tanks." Thesis, Cardiff University, 2014. http://orca.cf.ac.uk/58914/.

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New water directives impose strict regulations to reduce the footprint of treatment operations and contaminant levels, which suggest a performance review of water treatment facilities, including disinfection contact tanks. Serpentine contact tank units suggest plug flow to be the optimal hydrodynamic condition at which disinfection performance is maximized. However, previous studies indicate that flow exhibits a residence time distribution (RTD) which can be significantly distorted from what is dictated by plug flow. Over the years, there has been rising concern over the impact of such digress
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44

Håkansson, David. "Aerothermal and Kinetic Modelling of a Gas Turbine Dry Low Emission Combustion System." Thesis, KTH, Strömningsmekanik och Teknisk Akustik, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-298477.

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Growing environmental concerns are causing a large transformation within the energy industry. Within the gas turbine industry, there is a large drive to develop improved modern dry-low emission combustion systems. The aim is to enable gas turbines to run on green fuels like hydrogen, while still keeping emission as NOx down. To design these systems, a thorough understanding of the aerothermal and kinetic processes within the combustion system of a gas turbine is essential. The goal of the thesis was to develop a one-dimensional general network model of the combustion system of Siemens Energy S
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45

Ostergaard, Kasper Korsholm. "Gas hydrate stability in the petroleum industry and its application in gas-liquid separation." Thesis, Heriot-Watt University, 2000. http://hdl.handle.net/10399/574.

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46

EMVALOMENOS, Gaelle. "Quantitative Methods For Detection of Transient Changes in Endogenous Dopamine For Preclinical PET Studies." Thesis, The University of Sydney, 2021. https://hdl.handle.net/2123/25710.

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This thesis investigates quantitative methods for the characterisation of dopamine (DA) release in preclinical PET. The goal was to develop methodologies that improve quantification of the PET signal and test to what extent these techniques can reliably detect subtle DA fluctuations. Ultimately, reliable quantification could help to better understand the role of DA in human brain conditions. The focus of this work is kinetic modelling, whose accuracy depends on different factors, from the quality of the measured imaging data to the interpretation of parameter estimates. An investigation of th
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47

Green, Caroline Elizabeth. "An experimental and modelling investigation into the solid-phase extraction of pollutants from water." Thesis, University College London (University of London), 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322408.

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48

Araujo, Leandro Goulart de. "Photo-oxidative degradation of bisphenol A by H2O2/UV: process study and kinetic modelling." Universidade de São Paulo, 2018. http://www.teses.usp.br/teses/disponiveis/3/3137/tde-17072018-111837/.

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Bisphenol A (BPA) is widely used in the production of plastics, epoxy resins and polycarbonates. It is a toxic, endocrine disruptor compound. Different studies have shown the presence of BPA in several environmental systems, classifying it as a worldwide persistent pollutant which may act synergistically with other pollutants. In this context, advanced oxidation processes (AOP) have received great attention due to their ability to degrade pollutants with such characteristics, through their transformation into less hazardous compounds or even their mineralization. Although there are investigati
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49

Adiamah, Delali. "Genome-scale integrative modelling of gene expression and metabolic networks." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/genomescale-integrative-modelling-of-gene-expression-and-metabolic-networks(4fb25bda-2890-4b64-94e1-3e5b538cd1a5).html.

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The elucidation of molecular function of proteins encoded by genes is a major challenge in biology today. Genes regulate the amount of proteins (enzymes) needed to catalyse a metabolic reaction. There are several works on either the modelling of gene expression or metabolic network. However, an integrative model of both is not well understood and researched. The integration of both gene expression and metabolic network could increase our understanding of cellular functions and aid in analysing the effects of genes on metabolism. It is now possible to build genome-scale models of cellular proce
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Lloyd, Adam L. "Modelling silver thin film growth on zinc oxide." Thesis, Loughborough University, 2017. https://dspace.lboro.ac.uk/2134/24860.

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Ag thin film growth on ZnO substrates has been investigated theoretically using multi-timescale simulation methods. The models are based on an atomistic approach where the interactions between atoms are treated classically using a mixture of fixed and variable charge potential energy functions. After some preliminary tests it was found that existing fixed charge potential functions were unreliable for surface growth simulations. This resulted in the development of a ReaxFF variable charge potential fitted to Ag/ZnO surface interactions. Ab initio models of simple crystal structures and surface
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