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Dissertations / Theses on the topic 'Reaction paths'

Author: Grafiati

Published: 4 June 2021

Last updated: 5 February 2022

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1

Paterson, Martin James. "Study of reaction paths and dynamics through conical intersections." Thesis, King's College London (University of London), 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396266.

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2

Picciani, Massimiliano. "Rare events in many-body systems : reactive paths and reaction constants for structural transitions." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2012. http://tel.archives-ouvertes.fr/tel-00706510.

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Cette thèse aborde l'étude de phénomènes physiques fondamentaux, avec des applications aux matériaux d'intérêt nucléaire. Nous avons développé des méthodes pour l'étude d'évènements rares concernant des transitions structurales thermiquement activées dans des systèmes à N-corps. La première méthode consiste en la simulation numérique du courant de probabilité associé aux chemins réactifs. Après avoir dérivé les équations d'évolution du courant de probabilité, on échantillonne ce courant grâce à un algorithme de type Monte Carlo Diffusif. Cette technique, dénommée Transition Current Sampling, a

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3

Förster, Anja. "Reaction Paths of Repair Fragments on Damaged Ultra-low-k Surfaces." Master's thesis, Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-160903.

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In the present work, the plasma repair for damaged ultra-low-k (ULK) materials, newly developed at the Fraunhofer ENAS, is studied with density functional theory (DFT) and molecular dynamic (MD) methods to obtain new insights into this repair mechanism. The ULK materials owe their low dielectric constant (k-value) to the insertion of k-value lowering methyl groups. During the manufacturing process, the ULK materials are damaged and their k-values increase due to the adsorbtion of hydroxyl groups (OH-damage) and hydrogen atoms (H-damage) that replaced themethyl groups. The first investigation p

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4

Sundararm, Venkatesh. "Reaction paths in the thermite syntheses of TiB₂ and TiB₂-Al₂O₃." Thesis, Georgia Institute of Technology, 1997. http://hdl.handle.net/1853/18935.

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5

Casellas, Soler Josep. "Elucidating deactivation and reaction paths of photosensitive organic systems through computational methods." Doctoral thesis, Universitat Rovira i Virgili, 2016. http://hdl.handle.net/10803/386574.

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Aquesta tesis estudia computacionalment els processos que expliquen les propietats fotoquímiques de certs compostos orgànics. Per això s’han fet servir mètodes ab initio multiconfiguracionals, CASSCF i CASPT2, amb els que es descriu la topografia de les superfícies d’energia potencial dels estats de més baixa energia i es localitzen els camins de reacció. S’ha estudiat primerament el mecanisme de fotoisomerització del azobenzè i el seu derivat, la fenilazopiridina. El mecanisme de reacció obtingut explica satisfactòriament perquè el rendiment quàntic de la isomerització depèn de l’excitació

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6

Grigorieva, Raisa. "Etude des transformations de phases dans le revêtement Al-Si lors d'un recuit d'austénitisation." Thesis, Vandoeuvre-les-Nancy, INPL, 2010. http://www.theses.fr/2010INPL019N/document.

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De nos jours on utilise de plus en plus les aciers pré-revêtus dédiés aux applications pour emboutissage à chaud afin de protéger la surface de l’acier contre la décarburation et l’oxydation durant le traitement thermique. Le revêtement est déposé à chaud en continu par immersion de la bande d’acier dans un bain d’Al-Si. Pendant l’austénitisation le revêtement Al-Si se transforme par réactions d’inter-diffusion et de solidification. Ces réactions conditionnent la microstructure finale et en particulier la surface du revêtement, responsable des propriétés d’emploi telles que le soudage par poin

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7

Saring, Philipp [Verfasser], Michael [Akademischer Betreuer] Seibt, Michael [Gutachter] Seibt, and Hans Christian [Gutachter] Hofsäss. "Defect reaction paths of nickel in float zone silicon controlled by non-equilibrium vacancies / Philipp Saring ; Gutachter: Michael Seibt, Hans Christian Hofsäss ; Betreuer: Michael Seibt." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2020. http://d-nb.info/1204256047/34.

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8

Alegret, Ramon Núria. "Computations on fullerenes: finding rules, identifying products and disclosing reactions paths." Doctoral thesis, Universitat Rovira i Virgili, 2014. http://hdl.handle.net/10803/275957.

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9

Prat, Resina Xavier. "Study of the reaction mechanism in Mandelate racemase enzyme: reaction path and dynamical sampling approaches." Doctoral thesis, Universitat Autònoma de Barcelona, 2004. http://hdl.handle.net/10803/3175.

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En aquesta tesi s'ha dissenyat i aplicat diferents eines teòriques i computacionals per a l'estudi de la reactivitat de l'enzim Mandelat Racemasa.<br/>L'enzim Mandelat Racemasa catalitza la interconversió dels dos enantiòmers (S) i (R) de l'àcid mandèlic a una velocitat semblant. El mecanisme de reacció que es postula experimentalment passa per l'abstracció d'un protó molt poc àcid. Aquesta reacció molt poc favorable en medi aquós l'enzim la catalitza a una velocitat sorprenentment alta.<br/>Fent un estudi Mecànica Quàntica / Mecànica Molecular (QM/MM) de la reactivitat de l'enzim s'han troba

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10

Zhang, Jingen. "The reaction of nitrosamines with carboxylic anhydrides ; 1-substituted aziridine nitrosation : structure/reaction path variation /." free to MU campus, to others for purchase, 1996. http://wwwlib.umi.com/cr/mo/fullcit?p9720541.

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Thesis (Ph. D.)--University of Missouri-Columbia, 1996.<br>Typescript. I. precedes first title and II. precedes second title on title page. Vita. Includes bibliographical references. Also available on the Internet.

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11

Schmitt, Paul Richard. "Reactive path shaping : local path planning for autonomous mobile robots in aisles." Thesis, Georgia Institute of Technology, 1996. http://hdl.handle.net/1853/17778.

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12

Barthel, Robert. "Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2009. http://nbn-resolving.de/urn:nbn:de:bsz:14-ds-1238024025498-21465.

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Hydrocarbons, in particular polycyclic aromatic hydrocarbons (PAHs), have been long discussed to be carriers of interstellar infrared (IR) emission and ultraviolet (UV) absorption features. Yet, their origin in dense phases of the interstellar medium (ISM), such as molecular clouds, remains unclear. In this work, growth mechanisms based on ion-molecule reactions between cationic PAHs/hydrocarbons and methyne (CH) were investigated. The reaction type and the precursor were derived and selected from known chemical and physical properties of the ISM. These chemical reactions were characterised by

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13

Duncan, Kirsteen. "Pseudo-spectral and path-following techniques with applications to problems in biology and the gasification of coal." Thesis, Heriot-Watt University, 1988. http://hdl.handle.net/10399/962.

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14

Commander, Clayton W., Sergiy I. Butenko, Panos M. Pardalos, and Carlos A. S. Oliveira. "REACTIVE GRASP WITH PATH RELINKING FOR BROADCAST SCHEDULING." International Foundation for Telemetering, 2004. http://hdl.handle.net/10150/605798.

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International Telemetering Conference Proceedings / October 18-21, 2004 / Town & Country Resort, San Diego, California<br>The Broadcast Scheduling Problem (BSP) is a well known NP-complete problem that arises in the study of wireless networks. In the BSP, a finite set of stations are to be scheduled in a time division multiple access (TDMA) frame. The objective is a collision free transmission schedule with the minimum number of TDMA slots and maximal slot utilization. Such a schedule will minimize the total system delay. We present variations of a Greedy Randomized Adaptive Search Procedure (

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Barthel, Robert. "Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium." Doctoral thesis, Technische Universität Dresden, 2008. https://tud.qucosa.de/id/qucosa%3A23589.

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Hydrocarbons, in particular polycyclic aromatic hydrocarbons (PAHs), have been long discussed to be carriers of interstellar infrared (IR) emission and ultraviolet (UV) absorption features. Yet, their origin in dense phases of the interstellar medium (ISM), such as molecular clouds, remains unclear. In this work, growth mechanisms based on ion-molecule reactions between cationic PAHs/hydrocarbons and methyne (CH) were investigated. The reaction type and the precursor were derived and selected from known chemical and physical properties of the ISM. These chemical reactions were characterised by

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16

He, Lijuan. "Multiple phase transition path and saddle point search in computer aided nano design." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/53967.

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Functional materials with controllable phase transitions have been widely used in devices for information storage (e.g. hard-disk, CD-ROM, memory) and energy storage (e.g. battery, shape memory alloy). One of the important issues to design such materials is to realize the desirable phase transition processes, in which atomistic simulation can be used for the prediction of materials properties. The accuracy of the prediction is largely dependent on searching the true value of the transition rate, which is determined by the minimum energy barrier between stable states, i.e. the saddle point on a

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17

Dzierlenga, Michael W., and Michael W. Dzierlenga. "The Dynamics of Enzymatic Reactions: A Tale of Two Dehydrogenases." Diss., The University of Arizona, 2016. http://hdl.handle.net/10150/620868.

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Enzymes direct chemical reactions with precision and speed, making life as we know it possible. How they do this is still not completely understood, but the relatively recent discovery of subpicosecond protein motion coupled to the reaction coordinate has provided a crucial piece of the puzzle. This type of motion is called a rate-promoting vibration (RPV) and has been seen in a number of different enzymatic systems. It typically involves a compression of the active site of the enzyme which lowers the barrier for the reaction to occur. In this work we present a number of studies that probe the

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18

Havoutis, Ioannis. "Motion planning and reactive control on learnt skill manifolds." Thesis, University of Edinburgh, 2012. http://hdl.handle.net/1842/5864.

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We propose a novel framework for motion planning and control that is based on a manifold encoding of the desired solution set. We present an alternate, model-free, approach to path planning, replanning and control. Our approach is founded on the idea of encoding the set of possible trajectories as a skill manifold, which can be learnt from data such as from demonstration. We describe the manifold representation of skills, a technique for learning from data and a method for generating trajectories as geodesics on such manifolds. We extend the trajectory generation method to handle dynamic obsta

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19

Driscoll, Jessica M. "Use of a Reaction Path Model to Identify Hydrologic Structure in an Alpine Catchment, Colorado, USA." Thesis, The University of Arizona, 2009. http://hdl.handle.net/10150/193447.

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Inverse geochemical modelling has been used frequently in groundwater systems between wells along a known flowpath and between precipitation and stream waters in catchments. This research expands the use of inverse geochemical modelling through a reaction path model (RPM) between waters in an alpine catchment to determine the geochemical connections and disconnections within the catchment. The data for this study are from the Green Lake 4 catchment in the Colorado Front Range during the 1996 snowmelt season, which has been divided into discrete time intervals based on snowmelt hydrology. Un

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20

Cameron, James M. "Spectral collocation and path-following methods for reaction-diffusion equations in one and two space dimensions." Thesis, Heriot-Watt University, 1994. http://hdl.handle.net/10399/1346.

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21

石井, 大祐, Daisuke ISHII, 祐二中村 та ін. "部分予混合化によるPAHs抑制メカニズムの検討". 日本機械学会, 2006. http://hdl.handle.net/2237/9368.

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Muhammad, Shehzad Khalid. "Numerical study on ground reaction curves for shallow overburden tunnels." Kyoto University, 2018. http://hdl.handle.net/2433/235079.

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23

Gatchell, Michael. "Collision Induced Fragmentation of Molecules and Molecular Clusters : Knockout Driven Reactions in Fullerenes and PAHs." Licentiate thesis, Stockholms universitet, Fysikum, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-103501.

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This licentiate thesis covers experimental and theoretical studies of the fragmentation and sub- sequent reactions of fullerenes or Polycyclic Aromatic Hydrocarbons (PAHs). I present results from experiments where atoms or ions collide with fullerenes, PAHs, or clusters of these mole- cules at energies from 100 eV up to tens of keV. The results of these experiments are interpreted using quantum chemical calculations, mol- ecular dynamics simulations, and a stopping model that we have developed. With these models I show that different energy transfer processes dominate at different collision en

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Wei, Wei. "Fluid origins, paths, and fluid-rock reactions at convergent margins, using halogens, Cl stable isotopes, and alkali metals as geochemical tracers." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3250070.

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Thesis (Ph. D.)--University of California, San Diego, 2007.<br>Title from first page of PDF file (viewed April 4, 2007). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 150-165).

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Gatchell, Michael. "Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters." Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.

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When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. Collisions with atoms or ions may also lead to ultrafast fragmentation in Rutherford-like scattering processes, where one or several atoms can literally be knocked out of the molecule by the incoming projectile before the energy can be completely redistributed. The resulting fragmentation pathways can in such knocko

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Castelli, Marco. "Advances in optical surface figuring by reactive atom plasma (RAP)." Thesis, Cranfield University, 2012. http://dspace.lib.cranfield.ac.uk/handle/1826/10420.

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In this thesis, the research and development of a novel rapid figuring procedure for large ultra-precise optics by Reactive Atom Plasma technology is reported. The hypothesis proved in this research is that a metre scale surface with a form accuracy of ~1 μm PV can be figure corrected to 20 – 30 nm RMS in ten hours. This reduces the processing time by a factor ten with respect to state-of-the-art techniques like Ion Beam Figuring. The need for large scale ultra-precise optics has seen enormous growth in the last decade due to large scale international research programmes. A bottleneck in produ

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McGeorge, Barry. "Exploration of the mechanism of rhodium(III) co-precipitation with copper sulfide (at low rhodium concentrations) incorporating the cationic substitution reaction path." Master's thesis, University of Cape Town, 2007. http://hdl.handle.net/11427/5442.

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Includes abstract.<br>Includes bibliographical references.<br>This study is a preliminary investigation into the mechanism and kinetics of Rh3+ coprecipitation with CuS upon aqueous thiosulphate addition to acidic base metal sulphate solutions, where Rh3+ concentration is two orders of magnitude lower than Cu2+, over 50 - 150 °C. The heterogeneous cationic substitution has been identified as a new precipitation path in metal sulfide co-precipitation, namely, the reaction between more soluble, co-precipitated metal sulphide (CuS) and the less soluble cation in solution (Rh3+), with the large KS

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AMEILLE, VERONIQUE. "Instrumentation d'un reacteur en vue de la modelisation des reactions d'oxydoreduction intervenant au cours du petrissage des pates de farine de ble tendre." Paris 6, 1998. http://www.theses.fr/1998PA066009.

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Les reactions d'oxydoreduction demarrent des le debut du petrissage de la pate a pain. Elles contribuent a l'elaboration du reseau du gluten et aux echanges entre les groupements thiols et disulfures qui sont impliques dans les proprietes rheologiques des pates. Nous avons mis au point un reacteur et des capteurs adaptes en vue d'une modelisation de l'influence des conditions physico-chimiques de petrissage sur l'evolution des caracteristiques rheologiques et biochimiques des pates de type boulangeres. Sur une pate temoin, ont ete modelisees les influences de la temperature, de la vitesse de p

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Delsaut, Maxence. "Methyl cation in astrochemistry: ab initio study of its formation." Doctoral thesis, Universite Libre de Bruxelles, 2014. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209191.

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This thesis is dedicated to the theoretical study of the methyl cation CH3+ electronic states and, globally, falls within the study of the interstellar clouds molecular synthesis and the chemistry of the hydrocarbons which are present in high-energy plasmas such as in the experimental nuclear fusion reactor ITER. Among the different possible formation reactions, we chose two reactions involved in these fields: the ionization of the methyl radical CH3 ground state and the reactive collisions between simple carbonated or hydrocarbonated (C, CH+ and CH2+) and hydrogen species (H3+, H2 and H, resp

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Luiz, Ana Claudia. "Diagnóstico das reações liquenóides de contato envolvendo teste de hipersensibilidade de contato ao amálgama e tratamento pela substituição do material restaurador." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/23/23139/tde-02012008-114756/.

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O objetivo do presente estudo foi diferenciar reações liquenóides de contato (RLC) de lesões de líquen plano oral (LPO) em pacientes do nosso ambulatório. De um total de 45 pacientes (36 mulheres e 9 homens; média idade = 48,7 anos) com lesões sugestivas de LPO, 18 apresentavam características clínicas compatíveis com RLC, ou seja, lesões próximas ou em contato direto com restaurações em amálgama. Estes pacientes foram classificados em classe I (discreta relação da lesão com amálgama), classe II (moderada relação) e classe III (intensa relação). Todos os pacientes com RLC foram encaminhados pa

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Karlsson, Henrik. "The Chance Events that Lead to the Development of the Washington, D.C. Metro: A Path Dependence Theory Analysis of the Genesis of the Metro in D.C." Thesis, Malmö högskola, Fakulteten för kultur och samhälle (KS), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-23399.

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Under 50- och 60-talet i USA växte bilismen och städer byggde väldigt mycket motorvägar. Trots detta började då i Washington, D.C. det förlopp som skulle leda till att de fick en tunnelbana på 70-talet. Denna uppsats studerar hur denna osannolika och oväntade tunnelbana kunde uppstå med hjälp av teorin om stigberoende.Genom att använda teorin om stigberoende som ett analytiskt verktyg, identifierar denna uppsats följande: (1) vilka små händelser, även kallade formativa moment, som startade processen att ge D.C. en tunnelbana, (2) den resulterande kedja av händelser, även kallade reaktiva sekve

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Cazaunau, Mathieu. "Oxydation atmosphérique hétérogène de HAP et de PBDE : cinétique, produits et génotoxicité." Thesis, Bordeaux 1, 2009. http://www.theses.fr/2009BOR13907/document.

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Ce travail a eu pour objectif l’étude de la dégradation hétérogène d’hydrocarbures aromatiques polycycliques (HAP) et de polybromo diphényles éthers (PBDE) en présence d’oxydants atmosphériques. La réactivité du benzo[a]pyrène et du dibenzo[a,l]pyrène pour les HAP et du BDE 153 (hexabromé) et du BDE 209 (décabromé) pour les PBDE, a été étudiée lorsqu’ils sont adsorbés sur des particules minérales modèles (des particules de silice) et exposés à l’ozone, au dioxyde d’azote ou aux radicaux hydroxyles. L’extraction et l’analyse de ces composés ont été optimisées. Le suivi de l’évolution de la conc

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Amankwah, Edward Akwasi. "Predictive Modeling of Organic Pollutant Leaching and Transport Behavior at the Lysimeter and Field Scales." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1195122485300-99209.

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Soil and groundwater pollution has become a global issue since the advent of industrialization and mechanized agriculture. Some contaminants such as PAHs may persist in the subsurface for decades and centuries. In a bid to address these issues, protection of groundwater must be based on the quantification of potential threats to pollution at the subsurface which is often inaccessible. Risk assessment of groundwater pollution may however be strongly supported by applying process-based simulation models, which turn out to be particularly helpful with regard to long-term predictions, which cannot

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Lin, Zhou. "Theoretical Studies on the Spectroscopy and Dynamics of Astrochemically Significant Species." The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1429633299.

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Křikavová, Iva. "B + B BARCELONA." Master's thesis, Vysoké učení technické v Brně. Fakulta architektury, 2010. http://www.nusl.cz/ntk/nusl-215699.

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B+B Barcelona/master’s thesis/Iva Křikavová/studio of Ivan Koleček/2010 Urban Plan of Poble Nou district of Barcelona in the past was strongly defined, factory halls fully built the block, streets and squares had a clear structure. Industry terminated operations and adjacent diagonals became attractive for various companies, hotels and developers, who started to build. Thirty-storey houses with undefined environment, the structure is lost, chaos prevails. To preserve the character of the plan, the old and the newly formed buildings, became a clear definition of the school block. Definition of

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Mohammedi, Ourida. "Catalyse de cetonisation des olefines terminales par des complexes du rhodium ou du palladium associes a differents cocatalyseurs systemes homogenes-systemes heterogenes." Paris 6, 1987. http://www.theses.fr/1987PA066532.

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Developpement et comparaison de plusieurs voies de cetonisation. Modulation de la selectivite par modification des ligands ancillaires du palladium. Influence du solvant (alcoolique ou aprotique) sur la selectivite et l'activite du catalyseur. Recherche des intermediaires de reaction

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Alvim, Raphael da Silva. "Estudo da desativação do agente VX usando o MgO por cálculos ab initio." Universidade Federal de Juiz de Fora (UFJF), 2009. https://repositorio.ufjf.br/jspui/handle/ufjf/4422.

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Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-05-05T17:36:02Z No. of bitstreams: 1 raphaeldasilvaalvin.pdf: 3200596 bytes, checksum: 01129a5b7d70b7b3e44dd871c5c77b1d (MD5)<br>Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-05-17T13:41:10Z (GMT) No. of bitstreams: 1 raphaeldasilvaalvin.pdf: 3200596 bytes, checksum: 01129a5b7d70b7b3e44dd871c5c77b1d (MD5)<br>Made available in DSpace on 2017-05-17T13:41:10Z (GMT). No. of bitstreams: 1 raphaeldasilvaalvin.pdf: 3200596 bytes, checksum: 01129a5b7d70b7b3e44dd871c5c77b1d (MD5) Previous issue

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Vaiss, Viviane da Silva. "Investigação dos mecanismos de reação de H2O, HF e sarin com hidróxidos lamelares por cálculos ab initio." Universidade Federal de Juiz de Fora (UFJF), 2011. https://repositorio.ufjf.br/jspui/handle/ufjf/4469.

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Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-05-10T15:19:03Z No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5)<br>Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-05-17T15:10:36Z (GMT) No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5)<br>Made available in DSpace on 2017-05-17T15:10:36Z (GMT). No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5) Previous issue

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LEPETIT, POURCELOT CHRISTINE. "Mise au point de nouveaux catalyseurs de dimerisation du propylene a base de complexes supportes du nickel : controle de la stabilite et de la selectivite par effet de ligands : influence electronique sterique et mecanistique." Paris 6, 1987. http://www.theses.fr/1987PA066489.

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Sisaykeo, Phimpha. "Coopération internationale et protection du patrimoine au Laos : analyse du programme UNESCO-Chinon-Luang Prabang à la lumière des Policy transfer studies." Thesis, Lyon 2, 2015. http://www.theses.fr/2015LYO20155.

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La coopération au développement met en jeu de puissantes forces de changement et de résistance à l’interface de systèmes d’acteurs paramétrés culturellement, économiquement, politiquement et institutionnellement de manières souvent très différentes. Des demandes d’assistance sont émises et des offres de service sont proposées sur des problèmes pour lesquels doivent être bâties des réponses adaptées aux situations pour lesquelles elles ont été sollicitées. Comment se construisent ces réponses ? Comment sont prises en compte les spécificités des acteurs ? Comment sont intégrées les caractéristiq

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Johansen, Jonathan Frederick. "Mathematical modelling of primary alkaline batteries." Queensland University of Technology, 2007. http://eprints.qut.edu.au/16412/.

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Three mathematical models, two of primary alkaline battery cathode discharge, and one of primary alkaline battery discharge, are developed, presented, solved and investigated in this thesis. The primary aim of this work is to improve our understanding of the complex, interrelated and nonlinear processes that occur within primary alkaline batteries during discharge. We use perturbation techniques and Laplace transforms to analyse and simplify an existing model of primary alkaline battery cathode under galvanostatic discharge. The process highlights key phenomena, and removes those phenomena

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謝福鈞. "Numerical investigation of periodic solution paths of reaction-diffusion models." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/81519009804152823195.

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碩士<br>國立新竹教育大學<br>人資處數學教育碩士班<br>95<br>The purpose of this paper is to investigate the period solution path of a Reaction-Diffusion Models. This paper will provide the method to calculate whole solution paths and continue the period solution path of partial differential equations which variate a parameter.We call this the pseudo- arclength continuation method. It is applied to the nonlinear elliptic equation of Reaction-Diffusion Models. The main tools of the pseudo-arclength continuation method are shooting method, Newton’s method, Crank-Nicolson’s method, predictor-solver and implicit functio

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Förster, Anja. "Reaction Paths of Repair Fragments on Damaged Ultra-low-k Surfaces." Master's thesis, 2014. https://monarch.qucosa.de/id/qucosa%3A19167.

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In the present work, the plasma repair for damaged ultra-low-k (ULK) materials, newly developed at the Fraunhofer ENAS, is studied with density functional theory (DFT) and molecular dynamic (MD) methods to obtain new insights into this repair mechanism. The ULK materials owe their low dielectric constant (k-value) to the insertion of k-value lowering methyl groups. During the manufacturing process, the ULK materials are damaged and their k-values increase due to the adsorbtion of hydroxyl groups (OH-damage) and hydrogen atoms (H-damage) that replaced themethyl groups. The first investigation p

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連萬智. "The numerical investigation for the equilibrium solution paths of a Non-isothermal diffusion and reaction model." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/22855710201699155013.

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碩士<br>國立新竹教育大學<br>人資處數學教育碩士班<br>94<br>The purpose of this paper is to numerically investigate the equilibrium solution paths of non-isothermal diffusion and reaction model. The main theories we used are Newton iterative method, Implicit Function Theorem, local continuation method, Secant Predictor and Pseudo-arclength continuation algorithm to find out the multiple solutions within limited range of parameters. Therefore we can investigate and change various parameters to gain different solutions. Finally we will determine all the turning points.

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Chou, Fu-Shiun, and 周輔宣. "Thermodynamic analysis of self- organized bio-macromolecule: the reaction paths analysis of protein folding and denaturation." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/04888984925697366365.

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碩士<br>國立東華大學<br>應用物理研究所<br>94<br>Self-organization is an important process in complex system which leads the energy of system toward the lowest energy state. Protein folding is a typical case of self-organization process. In this thesis we will reveal the mechanism of protein folding path via monitoring the structures and energy change of the folding intermediates. In order to reveal the secondary structural change of the protein folding or denature intermediates Circular Dichroism spectrophotometer (CD) has been used. Meanwhile the enthalpy change of the conformational change was observed b

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Shiu, Ming-yi, та 徐明毅. "The Reaction Paths of β-Halohydrins on Cu(100) and O/Cu(100) Surface：A Density Functional Theory Study". Thesis, 2007. http://ndltd.ncl.edu.tw/handle/37791874717506750147.

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碩士<br>國立成功大學<br>化學系專班<br>95<br>In the framework of density functional theory (DFT), the method of transition state searching / confirmation algorithm based on LST/QST/CG and NEB, have been employed to investigate the reaction pathways of β-halohydrins and ethanol on Cu(100) and O/Cu(100) surfaces. Comparing with the experiment data, the model built and calculation procedure indeed provides the insights of the eaction processes. Although the calculation results of BrCH2CH2OH and ClCH2CH2OH are not in accord with the experimental ones in part (probably due to underestimated activation energies o

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Lin, Hong-Yu, and 林宏祐. "The Impact of Reaction Crystallization Paths on Filtration, Drying, and Dissolution Behavior for Acetaminophen via In-Process Controls." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/26xnt2.

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碩士<br>國立中央大學<br>化學工程與材料工程學系<br>101<br>The aim of this thesis is to integrate the different research aspects of acetaminophen from the point of view of chemical and materials engineering to optimize the process. In reaction section, the recipe for acetaminophen is acetylating p-aminophenol with acetic anhydride. However, there are three distinct cases of crystallization routes including different agitational method and the time point of neutralization as the main experiments. The average conversion of three different cases is around 86.3%. Weight percent of solid particles retained on 297 μ

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Pinello, Arianna Spina Morton Richard M. "Individual investor reaction to the earnings expectations path and its components." 2004. http://etd.lib.fsu.edu/theses/available/etd-07012004-140557.

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Thesis (Ph. D.)--Florida State University, 2004.<br>Advisor: Dr. Richard M. Morton, Florida State University, College of Business, Dept. of Accounting. Title and description from dissertation home page (viewed Sept. 23, 2004). Includes bibliographical references.

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Li-Chyung, Wang, and 王立群. "Studies on the Reaction Path for the Formation of Cage Compound, Mg4OBr6." Thesis, 1999. http://ndltd.ncl.edu.tw/handle/55931577363037189397.

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Singh, Ravi Ishwar. "Direct numerical simulation and reaction path analysis of titania formation in flame synthesis." 2012. http://hdl.handle.net/2152/23016.

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Flame-based synthesis is an attractive industrial process for the large scale generation of nanoparticles. In this aerosol process, a gasifi ed precursor is injected into a high-temperature turbulent flame, where oxidation followed by particle nucleation and other solid phase dynamics create nanoparticles. Precursor oxidation, which ultimately leads to nucleation, is strongly influenced by the turbulent flame dynamics. Here, direct numerical simulation (DNS) of a canonical homogeneous flow is used to understand the interaction between a methane/air flame and titanium tetrachloride oxidation t

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