• Refine Query
  • Source
  • Publication year
  • to
  • Language
  • 5
  • 4
  • 2
  • 1
  • 1
  • Tagged with
  • 13
  • 4
  • 3
  • 3
  • 3
  • 3
  • 3
  • 2
  • 2
  • 2
  • 2
  • 2
  • 2
  • 2
  • 2
  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Robust remote measurement calibration

Ghassemian, Alireza 24 March 2009 (has links)
The objective of Remote Measurements Calibration (RMC) method is to minimize systematic errors through an appropriate scaling procedure. A new method for RMC has been developed. This method solves the problems of observability, multiplicity of solutions, and ambiguity of reference points associated with the already existing method proposed by Adibi et al. [6-9]. The new algorithm uses the concepts of the simulated annealing and the matroid tree to identify and minimize the number of RTUs (Remote Terminal Units) required to observe the system. After field calibration, these RTUs provide measurements that are used to estimate the whole state of the system. These estimates are then returned as a reference for remote calibrating the remaining RTUs. The calibration coefficients are estimated by means of the Least Median of Squares (LMS) estimator. The procedure results in the reduction of the cost associated with field calibration. / Master of Science
2

Développement d'une nouvelle approche pour la modélisation structurale de verres boratés : combiner Résonance Magnétique Nucléaire (RMN) et Dynamique Moléculaire / Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of the structure of Borate glasses.

Chesneau, Erwan 26 September 2019 (has links)
Les verres sont des matériaux utilisés dans de très nombreux domaines. Cependant leur structure reste à ce jour peu connue du fait de l’absence d’ordre à longue distance rendant difficile la résolution de la structure à l’échelle atomique. Il est admis que les verres sont constitué d’un enchainement désordonné d’unités élémentaires par exemple des triangles et tétraèdres de bore dans le cas des verres de borates. La résonance magnétique nucléaire (RMN) a démontré être une technique de choix pour l’étude des verres, permettant de mesurer la proportion de chaque unités. Toutefois, la résolution structurale du verre reste aujourd’hui un enjeu scientifique majeur afin de mieux comprendre les relations propriétés-composition. Cette thèse a pour objectif de développer des méthodes combinant des expériences de RMN 1D et 2D avec des calculs DFT de paramètres RMN effectués sur des modèles numériques afin de caractériser la signature spectrale de l’ordre à moyenne distance. Sur une première série de verres de borates de sodium, il a été mis en évidence que seul la dynamique moléculaire (DM) ab-initio permet de reproduire des unités superstructurale telle que des anneaux, qui ont pu être caractérisées expérimentalement notamment grâce à la prise en compte fine des effet de distributions des paramètres RMN. La deuxième série sont des verres d’aluminoborate de lanthane pour laquelle les simulations par DM ne permettent pas un accord satisfaisant avec l’expérience. De ce fait, nous avons exploré une méthode par Reverse Monte Carlo contraintes par les données expérimentales. Cette méthode permet d’améliorer significativement l’accord des modèles avec l’expérience et reste donc à poursuivre. / Glasses are materials used in many fields. However, their structures still not well known because of the lack of long range order, making it difficult to extract the structural information of these materials. It is accepted that the glassy network is made of many elementary unit chains, being boron triangles and tetrahedron in the case of borate glasses. Nuclear magnetic resonance (NMR) has proven to be a vital characterization technique for the glasses study. It allows the measurement of proportion of each unit. The determination of the structural resolution of glasses remains a major scientific challenge for understanding of the relationship between the glass properties and it elemental compositions. This thesis aims to develop new NMR approach combining 1D, 2D and oxygen-17 NMR with DFT-GIPAW calculations on numerical models in order to characterize the intermediate ranger order NMR fingerprint. The first study is on sodium borate glasses. It highlighted that only ab-initio molecular dynamics (MD) can reproduce the boron rings, which have been confirmed by the NMR data, taking into account of the fine NMR parameters distributions effects. The second study is on aluminoborate glasses. Unlike the previous, the computed MD structures are not in agreement with NMR data. Thereby, a diferente stuctural simulation is applied. Refined models have been determined by Reverse Monte Carlo by constraining few experimental NMR data. This method allows to significantly improve the agreement between sumulated models and the experiment.
3

Développement et synthèse de deux séries de catalyseurs à base de bentonite et d'oxydes mixtes. Application à la déshydrogénation oxydante du méthane.

Barama, Siham 12 June 2011 (has links) (PDF)
A natural Maghnia clay was pillared by Al13 and impregnated by 3-10 wt.% Me (Me = Rh, Ni, Pd, Ce) to be used as catalysts in the reforming of methane with carbon dioxide to synthesis gas. The structural and textural properties of materials calcined at 450°C were determined by several techniques (XRD, FT-IR, 27Al magic angle spinning (MAS) NMR, X-ray photoelectron spectroscopy (XPS), BET, thermogravimetric analysis (TGA)- DSC, H2-temperature programmed reduction (TPR) and NH3-TPR). Although impurities are present in the Al-pillared layered clay (PILC) support, most properties are close to those of pure Al-pillared Na-montmorillonite. Impregnation and calcination leads to the plugging of most micropores by clusters or microparticles of oxides. The NMR resonances of AlVI and AlIV specie are not modified after impregnation, and AlVI/AlIV ratio only varies on loading when compared to Al-PILC. Catalytic experiments show that the most active catalyst is 3%Rh/Al-PILC on which 88 mol.% of methane is converted at 650°C with a minimum amount of carbon deposit. The conversions decrease along the 3% Rh-10% Ni > 3%Pd > 3% Ni > 3% Ce series. The H2/CO ratio amounts to 1.1 with Rh and to 0.85 with Pd which are metallic at the temperature of reaction, but it has a lower value with Ni and Ce due to the RWGS reaction known to proceed in the presence of oxides.
4

Computational Studies on Structures and Ionic Diffusion of Bioactive Glasses

Xiang, Ye 08 1900 (has links)
Bioactive glasses are a class of synthetic inorganic material that have wide orthopedics, dentistry, tissue engineering and other biomedical applications. The origin of the bioactivity is closely related to the atomic structures of these novel glass materials, which otherwise lack long range order and defies any direct experimental measurements due to their amorphous nature. The structure of bioactive glasses is thus essential for the understanding of bioactive behaviors and eventually rational design of glass compositions. In this dissertation, molecular dynamics (MD) and reverse monte carlo (RMC) based computer simulations have been used to systematically study the atomic structure of three classes of new bioactive glasses: strontium doped 45S5 Bioglass®, ZnO-SrO containing bioactive glasses, and Cao-MgO-P2O5-SiO2 bioactive glasses. Properties such as ionic diffusion that are important to glass dissolution behaviors are also examined as a function of glass compositions. The accuracy of structure model generated by simulation was validated by comparing with various experimental measurements including X-ray/neutron diffraction, NMR and Raman spectroscopy. It is shown in this dissertation that atomistic computer simulations, when integrated with structural and property characterizations, is an effective tool in understanding the structural origin of bioactivity and other properties of amorphous bioactive materials that can lead to design of novel materials for biomedical applications.
5

Urbaniza??o descont?nua: fronteiras e novas centralidades, estudo de caso do munic?pio de Paul?nia/SP / Discontinuous urbanization: borders and new centers, case study in Paul?nia/SP

Wassall, Let?cia Jorge 16 February 2011 (has links)
Made available in DSpace on 2016-04-04T18:21:59Z (GMT). No. of bitstreams: 1 Leticia Jorge Wassal.pdf: 22765531 bytes, checksum: 12a7548f718bdf6fb83860a224401a1a (MD5) Previous issue date: 2011-02-16 / The research sought to understand the emergence of the new central service center in Paul?nia and the changes in the urban fabric of the city, relating thecase to the phenomenon of urban sprawl, often seen in Brazilian metropolitan regions, including the Metropolitan Region of Campinas. Herefore, was studied aspects of urban, architectural, usage and ownership of this new central space. Based on historical surveys, census and management data, enabling reflection on the influence of this new center, split and discontinuous to the main center in the urban dynamic of the city and evaluate the effects resulting from this process. Supported by the previous case study on the Bar?o Geraldo district, carried out in scientific initiation research funded by FAPESP (Foundation for Research Support of S?o Paulo), we could to delineate the common factors in the genesis of these spaces, because they are inserted in the same socio-economic context, and at the same time, the generation of distinct conformations, because they evolved different factors present or previous vocations. As a result of the analysis of flows and demands between the municipality of Paulinia and the Bar?o Geraldo district and the specific political and administrative management of these adjoining areas, we intended to contribute to the understanding of the consequences of this process in the region, among other things, the formation and reproduction of a fragmented landscape with no identity. / A pesquisa buscou compreender o surgimento do novo p?lo centralizador de servi?os do munic?pio de Paul?nia e as mudan?as ocorridas no tecido urbano da cidade, relacionando o processo ao fen?meno da urbaniza??o dispersa, freq?entemente observado nas regi?es metropolitanas brasileiras, inclusive na Regi?o Metropolitana de Campinas. Para tal, foram realizados estudos dos aspectos urban?sticos, arquitet?nicos, de uso e apropria??o desta nova centralidade, a partir de levantamentos de dados hist?ricos, censit?rios e de gest?o, que possibilitaram refletir sobre a influ?ncia desta nova ?rea, desdobrada e descont?nua ao centro principal, na din?mica urbana do munic?pio, avaliando os efeitos advindos deste processo. Com o aux?lio de estudo de caso anterior sobre o distrito de Bar?o Geraldo, realizado em pesquisa de inicia??o cient?fica financiado pela FAPESP (Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo), foi poss?vel delinear a presen?a de fatores comuns na g?nese destes espa?os, j? que inseridos no mesmo contexto s?cio-econ?mico, e, ao mesmo tempo, a gera??o de conforma??es distintas, dado que se desenvolveram a partir de diferentes fatores ou voca??es anteriores presentes. Como resultado da an?lise dos fluxos e demandas entre o munic?pio de Paul?nia e o distrito de Bar?o Geraldo e das especificidades de gest?o pol?tico-administrativas destas ?reas lim?trofes, pretendeu-se contribuir para a compreens?o das conseq??ncias deste processo na regi?o, entre outros aspectos, na forma??o e reprodu??o de uma paisagem fragmentada e sem identidade
6

Raw Material Consumption - Ett mått på Sveriges materialanvändning i ett mer resurseffektivt samhälle / Raw Material Consumption - A measure of Swedish material use in a more resource efficient society

André, Axel January 2018 (has links)
Att kunna mäta vår materialanvändning är centralt i omställningen till ett resurseffektivare samhälle och en cirkulär ekonomi. Inom EU används Domestic Material Consumption (DMC) som indikator för materialanvändning. Den beräknas genom att addera de material som ett land utvinner, plus de material som importeras, minus de material som exporteras. Det finns kritik mot DMC då den endast tar hänsyn till vikten på import- och exportprodukter då de korsar landsgränsen. DMC inkluderar inte de uppströms material som gått åt för att producera en produkt, men som inte syns i slutprodukten (den så kallade materialryggsäcken).   Den ökade globaliseringen har för många länder lett till en förflyttning av produktion utomlands, och för att beräkna dessa länders totala materialanvändning krävs det att hänsyn tas till importerade och exporterade produkters materialryggsäck. Raw Material Consumption (RMC) är en indikator som tar hänsyn till materialryggsäcken, men den har idag ingen standardiserad beräkningsmetod. Både RMC och DMC används inom Agenda 2030 för att följa upp FN:s hållbarhetsmål 12 ”Hållbar konsumtion och produktion”, samt hållbarhetsmål 8 ”Anständiga arbetsvillkor och ekonomisk tillväxt”. Endast DMC används idag inom EU.   Syftet med projektet var att beräkna Sveriges materialanvändning med hjälp av indikatorn Raw Material Consumption (RMC), samt att identifiera styrkor och svagheter hos RMC. Eurostats RME-verktyg användes för att beräkna RMC. Enligt RMC ökade Sveriges totala materialanvändning från 198 miljoner ton råmaterialekvivalenter (RME) år 2008, till 221 miljoner ton RME år 2015, motsvarande 21,4 ton RME per capita 2008 till 22,6 ton RME per capita 2015. Resultaten jämfördes med resultat för Sveriges DMC som Statistiska Centralbyrån tagit fram. RMC och DMC gav liknande resultat för Sveriges totala materialanvändning. Detta tros bero på att materialryggsäcken för den svenska importen är ungefär lika stor som för exporten och att den största materialkategorin, icke-metalliska mineraler, utgör en liten del av vår handelsbalans och därför inte påverkas i någon större utsträckning när importerade och exporterade produkters materialryggsäck inkluderas. På materialkategorinivå är dock skillnaderna mellan RMC och DMC större.   Resultat från Eurostats RME-verktyg som tagits fram i denna studie, har jämförts med resultat som OECD och UNEP tagit fram för Sveriges RMC. De har använt en annan beräkningsmetod än den RME-verktyget tillämpar. Skillnaden i total RMC för de olika beräkningsmetoderna är mellan 11 % och 22 %. På materialkategorinivå är skillnaderna större, över 50 % för fossila bränslen exempelvis. Liknande resultat har påvisats i en studie som jämförde Österrikes RMC för år 2007 med olika beräkningsmetoder.   Både DMC och RMC kan användas som indikatorer för resurseffektivitet och cirkulär ekonomi, men vid jämförelse mellan länder är RMC teoretiskt en mer lämplig indikator. Detta eftersom många länder idag har flyttat stora delar av sin produktion utomlands, och DMC därför riskerar att ge en skev bild över resurseffektivitet och frikoppling, när materialryggsäcken inte inkluderas. / Being able to measure the amount of materials used in society, is central in the transition to a resource-efficient and circular economy. Within the EU, Domestic Material Consumption (DMC) is currently used as indicator for material use. It is calculated by adding the materials that a country extracts, plus the materials imported, minus the materials being exported. There is criticism of DMC, as a measure, since it only considers the weight of imported and exported goods when they cross the country border. It does not consider the upstream materials needed to produce a product, which are not represented in the final product (the so-called material backpack). Globalisation has led to a geographical disconnection in production and consumption, and to consider net-importing countries’ total material consumption, it is necessary to include traded product’s material backpack. Raw Material Consumption (RMC) considers the material backpack, but is currently without a standardised calculation method. Both RMC and DMC are used in Agenda 2030 to follow up the UN Sustainability Development Goal 12 "Sustainable Consumption and Production", as well as Goal 8 "Decent Work Conditions and Economic Growth". Only DMC is used today in the EU.   The aim of this project was to calculate Sweden’s material consumption, using the indicator Raw Material Consumption (RMC), as well as identifying strengths and weaknesses of RMC. For calculating RMC, Eurostat’s RME-tool has been used. According to RMC, Sweden's total material usage increased from 2008 when it amounted to 198 million tonnes of raw material equivalents (RME), to 221 million tonnes RME in 2015. There has also been an increase per capita: 21,4 RME per capita in 2008 to 22,6 RME per capita in 2015. These results have been compared with the results for Sweden's DMC, calculated by SCB. RMC and DMC gave similar results for Sweden's total material consumption. This is believed to be due to the similar size of the material backpack of imports and exports. Another reason is believed to be due to Sweden’s largest material category, non-metallic minerals, is a small part of our trade balance, and therefore is not affected when the material backpack is included. At the material category level, however, the differences between RMC and DMC are greater.   Results from Eurostat's RME tool, calculated in this study, have been compared with results presented by the OECD and UNEP. They have used a different calculation method for Sweden’s RMC than the RME tool applies. The difference in total RMC for different calculation methods is between 11 % and 22 %. At material category level, the differences are greater, more than 50 % for fossil fuels, for example. Similar results have been presented in a study over Austria's RMC for the year 2007, using different calculation methods.   Both DMC and RMC can be used as policy-support for resource efficiency, but RMC is theoretically a more suitable indicator for comparison of countries. This is since many countries today have moved a significant share of their production abroad, and DMC therefore risks displaying a false perception of resource efficiency and decoupling, when the material backpack is not included.
7

Ensino e aprendizagem de guitarra elétrica no Triângulo CRAJUBAR – CE / Teaching and learning of electric guitar in the CRAJUBAR triangle

Pinheiro, Cicero Wagner Oliveira January 2017 (has links)
PINHEIRO, Cicero Wagner Oliveira. Ensino e aprendizagem de guitarra elétrica no Triângulo CRAJUBAR – CE. 2017. 152f. – Dissertação (Mestrado) – Universidade Federal do Ceará, Programa de Pós-Graduação em Educação Brasileira, Fortaleza (CE), 2017. / Submitted by Gustavo Daher (gdaherufc@hotmail.com) on 2017-09-08T16:51:31Z No. of bitstreams: 1 2017_dis_cwopinheiro.pdf: 6030926 bytes, checksum: 808b987c81b831695c459c68506ee521 (MD5) / Approved for entry into archive by Márcia Araújo (marcia_m_bezerra@yahoo.com.br) on 2017-09-08T17:41:28Z (GMT) No. of bitstreams: 1 2017_dis_cwopinheiro.pdf: 6030926 bytes, checksum: 808b987c81b831695c459c68506ee521 (MD5) / Made available in DSpace on 2017-09-08T17:41:29Z (GMT). No. of bitstreams: 1 2017_dis_cwopinheiro.pdf: 6030926 bytes, checksum: 808b987c81b831695c459c68506ee521 (MD5) Previous issue date: 2017 / The aim of this dissertation was to understand pedagogical and methodological practices in the teaching and learning of electric guitar in the CRAJUBAR triangle and to foster those considered fundamental for a teaching of democratic music. For that, it was necessary, besides investigating some spaces of teaching and learning of electric guitar in the course of Graduation in Music of the UFCA, to present a brief history of the electric guitar in the CRAJUBAR under the perspective of the life history of some agents. In order to illuminate the reflections, this research used as a theoretical reference the Ecology of Knowledge of Maria Cândida Moraes, the praxiology of Pierre Bourdieu and some ideas and proposals of Maura Penna on the democratization of access to art and culture. It is a qualitative research and the methodological procedures adopted are the life history in formation and studies of the ethnographic type. The work presented an interesting organization of the studies of the guitar from six topics: knowledge of the arm, technique, music reading, harmony, improvisation and repertoire; From this organization, the following pedagogical practices and methodological resources can be used: System 5 (CAGED), musical appreciation, “pick up songs from the ear”, transcription in score, composition - in a broad sense -, study and repertoire performance that contemplate a wide variety of genres and musical styles, from popular music to the erudite, use of metronome, playbacks, audios, videos, video lessons and music recording. We also emphasize Shared Musical Learning as an excellent methodological proposal for the teaching and learning of electric guitar in collective contexts. / A presente dissertação teve como objetivo geral compreender as práticas pedagógicas e metodológicas no ensino e aprendizagem de guitarra elétrica no triângulo CRAJUBAR e fomentar aquelas consideradas fundamentais para um ensino de música democrático. Para tanto, foi necessário, além de investigar alguns espaços de ensino e aprendizagem de guitarra no curso de Licenciatura em Música da UFCA, apresentar um breve histórico da guitarra no CRAJUBAR sob a perspectiva da história de vida de alguns agentes. A fim de iluminar as reflexões esta pesquisa utilizou como referencial teórico a Ecologia dos Saberes de Maria Cândida Moraes, a praxiologia do Pierre Bourdieu e algumas ideias e propostas de Maura Penna sobre a democratização do acesso à arte e à cultura. Trata-se de uma pesquisa de cunho qualitativo e os procedimentos metodológicos adotados são a história de vida em formação e estudos do tipo etnográfico. O trabalho apresentou uma interessante organização dos estudos da guitarra a partir de seis tópicos: conhecimento do braço, técnica, leitura, harmonia, improvisação e repertório; sendo que, a partir dessa organização, podem ser utilizadas as seguintes práticas pedagógicas e recursos metodológicos: Sistema 5 (CAGED), apreciação musical, “pegar músicas de ouvido”, transcrição em partitura, composição – em sentido amplo –, estudo e performance de repertório que contemple uma ampla variedade de gêneros e estilos musicais, desde a música popular até a erudita, utilização de metrônomo, playbacks, áudios, vídeos, videoaulas e gravação musical. Ressaltamos ainda a Aprendizagem Musical Compartilhada como excelente proposta metodológica para o ensino e aprendizagem de guitarra em contextos coletivos
8

Structure Modeling with X-ray Absorption and Reverse Monte Carlo: Applications to Water

Leetmaa, Mikael January 2009 (has links)
Water is an important substance. It is part of us, of our environment, and is a fundamental prerequisite for the existence of life as we know it. The structure of water is still, after over 100 years of research on the subject, however under debate. In this thesis x-ray absorption spectroscopy (XAS) and reverse Monte Carlo (RMC) modeling are used to search for structural solutions of water consistent with many different experimental data sets, with emphasis on the combination of different experimental techniques for a reliable structure determination. Neutron and x-ray diffraction are analyzed in combination with the more recent synchrotron radiation based XAS. Geometrical criteria for H-bonding are implemented in RMC to drive the fits and allow to evaluate differently H-bonded structure models against the data. It is shown that the available diffraction data put little constraints on the type of H-bond topology or O-O-O tetrahedrality for the structure of liquid water. It is also demonstrated that classical MD simulations, using some of the most common interaction potentials for water, give rise to O-O and O-H pair-correlation functions with too sharp first peaks at too short distances to be in agreement with diffraction, and furthermore that requiring a large fraction of broken H-bonds is not in itself enough for a structure model to reproduce the experimental XAS. A contribution to the theoretical description of XAS is made by an in-depth investigation of important technical aspects of the TP-DFT spectrum calculations. A novel approach to RMC, applicable also to data that require a significant amount of computer time to evaluate, is developed which makes use of pre-computed properties from a large set of local geometries allowing RMC simulations directly on data from core-level spectroscopies such as XAS. / At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4, 5 and 6: Submitted
9

Détermination expérimentale et interprétation théorique de la structure des métaux polyvalents et de leurs alliages / Experimental determination and theoretical interpretation of polyvalent metals structure and their alloys

Es Sbihi, Driss 06 November 2009 (has links)
L'objectif de cette thèse est double : premièrement montrer la qualité du pseudo-potentiel local de Shaw pour décrire la structure des métaux polyvalents et sa transférabilité aux alliages ; deuxièmement l'étude expérimentale par diffusion neutronique de la structure de l'alliage hétéro-coordonné Mn-Zn, et la mise en évidence du phénomène critique de démixtion pour l'alliage Bi-Ga avec des outils expérimentaux (rayons X et neutrons) et numériques (Monte-Carlo inverse). Ce travail de thèse s'articule en deux parties. Dans la première partie, nous développerons la théorie des pseudo-potentiels nécessaire à l'obtention des potentiels inter-ioniques tant pour les métaux purs que pour leurs alliages, nous définirons les grandeurs structurales qui sont les fonctions de corrélation de paire et les facteurs de structure et nous présenterons la méthode de la dynamique moléculaire. Ces résultats concernent le calcul des grandeurs structurales des métaux polyvalents purs (Al, Ga, Cd, In, Sn, Tl, Pb, Bi) et de leurs alliages dont les données expérimentales sont indisponibles (Bi-Pb, Pb-Sn et Ga-Pb). Nous y discuterons tout particulièrement la transférabilité du pseudo-potentiel de Shaw local à l'alliage. Dans la deuxième partie, nous détaillerons les processus de diffusion des deux méthodes expérimentales les plus utilisées pour la détermination de la structure des métaux liquides et de leurs alliages et qui sont la diffusion de neutrons et la diffraction des rayons X. Nous développerons les méthodes de corrections standards et manétiques utilisées pour l'alliage liquide Mn-Zn. Nous décrirons aussi la méthode RMC de simulation structurelle qui sera utilisée pour la mise en évidence de l'ordre local de l'alliage liquide Bi-Ga présentant un seuil de miscibilité / The aim of this thesis is manifold ; firstly showing the quality of Shaw local pseudo-potential to describe the structure of polyvalents metals and his transferability to alloys. Secondly doing the experimental study by neutron scattering of structure of the hetero-coordinated Mn-Zn liquid alloy, and highlighting the critical phenomenon of demixing for Bi-Ga liquid alloy with experimental tools (X-rays and neutrons) and structural simulation Reverse Monte-Carlo (RMC). This thesis is divided into two parts. In the first part, we develop the pseudo-potentials theory necessary to obtain the inter-ionic potential for both pure metals and alloys, we define the structural quantities which are the pair correlation functions and the structure factors, we present the molecular dynamics method. Then we will present and discuss our results obtained using the effective potential and molecular dynamics. These results concern the calculation of structural quantities of pure polyvalent metals (Al, Ga, Cd, In, Sn, Tl, Pb, Bi),and their alloys whose experimental data are avaible (Bi-Pb, Pb-Sn et Ga-Pb). We particulary discuss the transferability of the Shaw local pseudo-potential from pure liquid to liquid alloy. In the second part, we detail the process of diffusion of the two experimental methods most used for determining the structure of liquid metals and their alloys, which are the neutron scattering and X-ray diffraction. We explain the standard and magnetic methods of correction used for the Mn-Zn liquid alloy. We will also present the RMC structural simulation that will be used to highlight the local order in the Bi-Ga liquid alloy structure witch present a threshold of miscibility
10

Synthèse de structures macromoléculaires aromatiques et hétérocycliques originales par voies non conventionnelles / Synthesis of original aromatic and heterocyclic macromolecular structures by unconventional pathways

Saxer, Samantha 03 May 2018 (has links)
Le travail réalisé dans cette thèse concerne la synthèse de nouvelles structures macromoléculaires aromatiques et hétérocycliques. La synthèse de ces polymères a été envisagée par des procédés de polycondensation non conventionnels. A la différence des réactions classiques utilisées en polycondensation, des réactions de condensation « multi-composants » faisant intervenir trois ou quatre fonctions réactives ont été considérées. Les réactions de Debus-Radziszewski, Hantzsch, et Chichibabin, permettant la formation directe de structures aromatiques et ou hétérocycliques ont été plus particulièrement choisies. Ces polymérisations ont été réalisées à la fois par voie thermique classique et sous irradiation micro-ondes. Trois types de familles de polymères ont été synthétisés avec succès (PIM/PTAI, PPP, P-CNTP). Les résultats obtenus montrent que l’irradiation micro-ondes est bénéfique pour la synthèse de certaines structures, mais cet effet n’est pas systématique. En revanche, la technique d’irradiation sous micro-ondes s’impose comme outil très performant pour le développement de nouvelles structures macromoléculaires de par la réduction significative des temps de polymérisation. L’ensemble de ce travail souligne l’intérêt de la polycondensation par réaction multi-composant et ouvre de nouvelles perspectives pour le développement de nouveaux matériaux polymères aromatiques / hétérocycliques. / In this thesis, the synthesis of new aromatic and heterocyclic macromolecular structures is reported. These polymers have been synthetized by unconventional polycondensation processes. Unlike classic reactions used in polycondensation, "multicomponent" condensation involving three or four reactive functions were here described. More particularly, the reactions of Debus-Radziszewski, Hantzsch, and Chichibabin, allowing the direct formation of aromatic and heterocyclic structures have been chosen. These polymerizations were carried out both by conventional thermal method and under microwave irradiation. Three types of polymer families have been synthesized successfully (PIM / PTAI, PPP, P-CNTP). The results show that microwave irradiation is beneficial for the synthesis of some structures, but this effect is not systematic. On the other hand, microwave irradiation is a powerful tool to develop new macromolecular structures by significantly reducing the time of polymerization. This work underlines the interest of polycondensation by multicomponent reaction and opens perspectives for the development of new aromatic / heterocyclic polymeric materials.

Page generated in 0.0383 seconds