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Showing 31 to 39 of 39 (0.01 seconds)| 31 |
Advanced liquid and gas NMR methods for probing topical materialsJaved, M. A. (Muhammad Asadullah) 20 May 2019 (has links)
Abstract
The present thesis exploits advanced liquid and gas NMR methods for the characterization of various interesting materials. The methods used to study the structural properties of thermally modified wood, ionic liquids, cements, shales, and porous organic cages include MRI, NMR cryoporometry, Laplace NMR, multidimensional Laplace NMR, as well as ¹²⁹Xe and ¹⁹F NMR. The commonality factor in all the studies is the usage of either inherent or introduced liquid or gas molecules to probe the topical materials.
The MRI method was utilized to visualize the water absorption phenomena in the thermally modified pine wood. High-resolution images made it possible to observe the spatial distribution of free water and the changes in the rate of absorption of water in wood samples modified at different temperatures. The images also helped to resolve the individual resin channels. T₂ maps enabled us to observe the changes in the relaxation values of free water in thermally modified wood as compared to their unmodified reference wood samples.
The multidimensional Laplace NMR methods were exploited to study the structural and dynamical properties of a novel halogen-free, boron-based ionic liquid (hf-BIL). NMR self-diffusion (D) experiments showed the presence of two coexisting dynamic phases in hf-BIL. Multidimensional D − T₂ correlation experiments made it possible to determine the T₂ relaxation times of the slow and fast diffusing phases. T₂ − T₂ relaxation exchange measurements allowed quantifying the exchange rates of anions and cations between the phases. Moreover, the theoretical modeling of the experimental data revealed that the slow diffusing phase was composed of anion-cation aggregates, while the fast diffusing phase was comprised of free anions and cations.
¹²⁹Xe NMR analysis of the xenon adsorbed in the cements and shales helped us to determine their porous structures. The method exploits the high sensitivity of the chemical shift of ¹²⁹Xe to its local environment. The chemical shift value of ¹²⁹Xe enabled us to estimate the size of the mesopores in the cement samples. The exchange spectroscopy (EXSY) measurements were used to determine the exchange rates between the free gas and mesopores of the cement samples. ¹²⁹Xe NMR spectra of the shale samples provided information about pore sizes and paramagnetic compounds. ¹H NMR cryoporometry measurements of the shale samples immersed in acetonitrile made it possible to analyze the pore size distribution ranging from 10 to over 100 nm. Moreover, T₂ − T₂ exchange measurements helped us to quantify the exchange rates of acetonitrile in the shale samples.
Xenon and SF₆ were used as internal reporters to gain versatile information on adsorption phenomena in the cage and window cavities of the crystalline porous organic cages. ¹²⁹Xe NMR analysis of the adsorbed xenon helped us to determine the diffusion coefficients and activation energy of diffusion as well as thermodynamic parameters. With the help of T₂ relaxation time values, it was possible to estimate the exchange rates between cage and window cavities. Chemical exchange saturation transfer (CEST) experiments resolved a window cavity site, which arises from crystal defects in porous organic cages. In addition, ¹⁹F NMR analysis made it possible to estimate the relaxation rates and diffusion coefficients of SF₆ gas in porous organic cages. Modelling of the T₁, T₂ and diffusion data confirmed that the cage to window exchange is the completely dominating mechanism for ¹²⁹Xe T₂ relaxation. T₁ relaxation is dominated by diffusion modulated dipole-dipole relaxation (DDinter) and chemical shift anisotropy (CSA) relaxation due to local cavity mobility. Whereas, in case of SF₆ T₂ data, the dominating mechanism is diffusion modulated dipole-dipole relaxation and for T₁ the local tumbling of SF₆ in cage cavity is the key dynamics behind the dipole-dipole and CSA mechanisms. / Original papers
The original publications are not included in the electronic version of the dissertation.
Javed, M. A., Kekkonen, P. M., Ahola, S., & Telkki, V.-V. (2015). Magnetic resonance imaging study of water absorption in thermally modified pine wood. Holzforschung, 69(7), 899–907. https://doi.org/10.1515/hf-2014-0183
Javed, M. A., Ahola, S., Håkansson, P., Mankinen, O., Aslam, M. K., Filippov, A., … Telkki, V.-V. (2017). Structure and dynamics elucidation of ionic liquids using multidimensional Laplace NMR. Chem. Commun., 53(80), 11056–11059. https://doi.org/10.1039/c7cc05493a
http://jultika.oulu.fi/Record/nbnfi-fe2017102750335
Javed, M. A., Komulainen, S., Daigle, H., Zhang, B., Vaara, J., Zhou, B., & Telkki, V.-V. (2019). Determination of pore structures and dynamics of fluids in hydrated cements and natural shales by various ¹H and ¹²⁹Xe NMR methods. Microporous and Mesoporous Materials, 281, 66–74. https://doi.org/10.1016/j.micromeso.2019.02.034
http://jultika.oulu.fi/Record/nbnfi-fe2019041712678
Komulainen, S., Roukala, J., Zhivonitko, V. V., Javed, M. A., Chen, L., Holden, D., … Telkki, V.-V. (2017). Inside information on xenon adsorption in porous organic cages by NMR. Chemical Science, 8(8), 5721–5727. https://doi.org/10.1039/C7SC01990D
http://jultika.oulu.fi/Record/nbnfi-fe201709288804
Håkansson, P., Javed, M. A., Komulainen, S., Chen, L., Holden, D., Hasell, T., … Telkki, V.-V. (2019). NMR relaxation and modelling study of the dynamics of SF₆ and Xe in porous organic cages. Manuscript.
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L’iconographie des céramiques polychromes (rangârang) de Nishapur : IXe-Xe siècles / Iconography of polychrome ceramics of Nishapur : 9th-10th centuriesSamavaki, Sheila 21 October 2016 (has links)
Cette thèse se concentre sur l’iconographie des céramiques polychromes à pâte argileuse jaunâtre, connues sous le nom de buff ware et attribuées à Nishapur aux IXe-Xe siècles. Ces céramiques ont la particularité d’être décorées par des scènes à figures humaines, animales et d‘oiseaux souvent sur un fond jaune vif, peintes de couleurs vertes et noires et parfois rouges. Depuis leur découverte en 1935, l’iconographie de ces scènes est restée un sujet de débat parmi les chercheurs, sans réponse définitive. Cette recherche vise à apporter un regard complémentaire sur cette production originale de céramiques d’Iran oriental. Le but de cette étude est de revisiter les questions et les réponses existantes, et aussi d’aborder de nouvelles hypothèses. Les questions comprennent la connaissance, la production et l’iconographie de ces céramiques. La première partie de cette étude expose l’histoire et les différents aspects géographiques et socioculturels de la ville médiévale de Nishapur. Dans la deuxième partie sont étudiées la production, la distribution, la chronologie et la morphologie de ces céramiques afin de définir leurs caractéristiques. La troisième partie est consacrée à l’identification des scènes représentées sur les céramiques polychromes de Nishapur et à l’analyse de leur iconographie. Y sont proposées plusieurs hypothèses sur l’iconographie des scènes liée à la mythologie persane, aux traditions, aux légendes, aux croyances et aux rituels. Cette recherche est basée sur une étude approfondie de 30 céramiques principales, 139 céramiques complémentaires et 35 objets de comparaison, représentés dans un catalogue de trois corpus. / This dissertation focuses on the iconography of polychrome ceramics having a buff body, known as buff wares and attributed to Nishapur in the 9th-10th centuries. These ceramics were decorated with scenes of human, animal and bird figures, often on a bright yellow background and painted in green, black and sometimes red. Since their discovery in 1935, the iconography of these scenes has remained a subject of research with no definitive result. The research aims to provide a complementary fresh look at this original ceramic production of eastern Iran. The intention of this study is to revise the existing questions and answers, and to approach new hypothesis. The questions concern the characterization, the production and the iconography of these ceramics. The first part of this study exposes history and different geographical and sociocultural aspects of the medieval city of Nishapur. The second part of the study inquires the production, the distribution, the chronology and the morphology of theses ceramics. The third part focuses on the iconography of the scenes represented on Nishapur buff wares. It proposes a number of hypothesis on the iconography of the scenes related to Persian mythology, traditions, legends, beliefs and rituals. This research is based on a detailed study on 30 main wares, 139 complementary ceramics and 35 comparison objects, represented in a catalogue, which is completed by detailed drawings of the ceramics.
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Der maximale Lyapunov ExponentSchroll, Arno 21 October 2020 (has links)
Bewegungsstabilität wird durch die Fähigkeit des neuromuskulären Systems adäquat auf Störungen der Bewegung antworten zu können erreicht. Einschränkungen der Stabilität werden z. B. mit Sturzrisiko in Verbindung gebracht, was schwere Konsequenzen für die Lebensqualität und Kosten im Gesundheitssystem hat. Nach wie vor wird debattiert, wie eine geeignete Bewertung von Stabilität vorgenommen werden kann. Diese Arbeit behandelt den maximalen Lyapunov Exponenten. Er drückt aus, wie sensitiv das System auf kleine Störungen eines Zustands reagiert. Eine Zeitreihe wird zunächst mittels zeitversetzter Kopien in einen mehrdimensionalen Raum eingebettet. In dieser rekonstruierten Dynamik berechnet man dann die Steigung der mittleren logarithmischen Divergenz initial naher Punkte. Die methodischen Konsequenzen für die Anwendung dieser Systemtheorie auf Bewegungen sind jedoch bislang unzureichend beleuchtet. Der experimentelle Teil zeigt klare Indizien, dass es bei Bewegungen weniger um die Analyse eines komplexen Systemdeterminismus geht, sondern um verschieden hohe dynamische Rauschlevel. Je höher das Rauschlevel, desto instabiler das System. Anwendung von Rauschreduktion führt zu kleineren Effektstärken. Das hat Folgen: Die Funktionswerte der Average Mutual Information, die bisher nur zur Bestimmung des Zeitversatzes genutzt wurden, können bereits Unterschiede in der Stabilität zeigen. Die Abschätzung der Dimension für die Einbettung (unabhängig vom verwendeten Algorithmus), ist stark von der Länge der Zeitreihe abhängig und wird bisher eher überschätzt. Die größten Effekte sind in Dimension drei zu beobachten und ein sehr früher Bereich zur Auswertung der Divergenzkurve ist zu empfehlen. Damit wird eine effiziente und standardisierte Analyse vorgeschlagen, die zudem besser imstande ist, Unterschiede verschiedener Bedingungen oder Gruppen aufzuzeigen. / Reductions of movement stability due to impairments of the motor system to respond adequately to perturbations are associated with e. g. the risk of fall. This has consequences for quality of life and costs in health care. However, there is still an debate on how to measure stability. This thesis examines the maximum Lyapunov exponent, which became popular in sports science the last two decades. The exponent quantifies how sensitive a system is reacting to small perturbations. A measured data series and its time delayed copies are embedded in a moredimensional space and the exponent is calculated with respect to this reconstructed dynamic as average slope of the logarithmic divergence curve of initially nearby points. Hence, it provides a measure on how fast two at times near trajectories of cyclic movements depart. The literature yet shows a lack of knowledge about the consequences of applying this system theory to sports science tasks. The experimental part shows strong evidence that, in the evaluation of movements, the exponent is less about a complex determinism than simply the level of dynamic noise present in time series. The higher the level of noise, the lower the stability of the system. Applying noise reduction therefore leads to reduced effect sizes. This has consequences: the values of average mutual information, which are until now only used for calculating the delay for the embedding, can already show differences in stability. Furthermore, it could be shown that the estimation of the embedding dimension d (independently of algorithm), is dependent on the length of the data series and values of d are currently overestimated. The greatest effect sizes were observed in dimension three and it can be recommended to use the very first beginning of the divergence curve for the linear fit. These findings pioneer a more efficient and standardized approach of stability analysis and can improve the ability of showing differences between conditions or groups.
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Reactivity Coefficients In A Thorium Oxide Fuelled, Heavy Water Moderated And Cooled Reactor (Part A); Validity of Bragg Stopping Cross-Section Additivity Rule For SiC (Part B)Ghoniem, Nasr. M. 08 1900 (has links)
<p> Part A Abstract </p> <p> Temperature coefficients of reactivity for an 37-element reference design of a thorium oxide fuelled, heavy water moderated and cooled reactor, are calculated. The physical processes which determine magnitude and sign of the coefficients are identified and discussed. Results are given for fresh fuel containing equilibrium concentrations of the fission product Xe-135 and with boron control in the moderator. Results are. also -given for fresh fuel with the equilibrium concentration of Xe-135 but without boron contorl for fuel with an exposue of 1.513 n/k barn and for fuel with an exposure of 3.13 n/k barn; each containing appropriate concentrations of 50 separate nuclides and one-pseudo fission product. The fuel temperature coefficient of reactivity is negative for all the cases studied, while the coolant temperature coefficient of reactivity is positive for all the cases studied. The void effect is an increase in reactivity for all cases studied. </p> ////////////////////// <p> Part B Abstract </p> <p> This work has been done with the purpose of studying the validity of Bragg Kleeman rule which states that for combinations of elements, the atomic stopping cross-sections are additive. The validity of Bragg Kleeman rule for low energy He ions has not been conclusively tested for solids. In this work, the comparison with the experimental stopping power of SiC with the additive stopping powers of Si and C has been made experimentally. </p> <p> A thick target technique in the experimental evaluation of the stopping powers is used. This method has some simplicity over the thin target techniques. </p> <p> A calibration of the McMaster University Van-de Graff accelerator was done. Experiments were conducted later using the calibration curves produced. </p> <p> The report contains a brief account on different sources of errors due to the Van-de-Graff accelerator calibration and due to stopping power experiments. </p> / Thesis / Doctor of Philosophy (PhD)
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Ein betriebliches Frühaufklärungssystem zum Schutz vor gesundheitsbedingtem Ausscheiden aus dem Berufsleben / Eine explorative Studie zur Ermittlung von adäquaten Unterstützungsleistungen im Betrieblichen Eingliederungsmanagement am Beispiel der Eisenbahn und VerkehrsbrancheBurmeister, Doreen 17 November 2022 (has links)
Die vorliegende qualitative Forschungsarbeit leistet mittels zweier empirischer Untersu-chungen einen Beitrag im Forschungsfeld von betrieblichem Gesundheitsmanagement (BGM) vor dem Hintergrund eines verbesserten Schutzes vor gesundheitsbedingtem Aus-scheiden von Arbeitnehmern. Zielstellung ist zum einen die Entwicklung eines betrieblichen Frühaufklärungssystems, das wie ein wissensbasiertes lernendes System fortlaufend Informa-tionen und Trends zur Verbesserung des Arbeits- und Gesundheitsschutzes (AUG), der Be-trieblichen Gesundheitsförderung (BGF) und des Betrieblichen Eingliederungsmanagements (BEM) durch interne und externe Beobachtungsbereiche erfasst, auswertet und Vorschläge für notwendige Anpassungen oder inkrementelle Innovationen bereitstellt. Zum anderen wird das „(integrative) Coaching“ in einer vergleichenden Fallstudie auf seine Wirkfaktoren hin analysiert; beim integrativen Coaching handelt es sich um ein Beratungsangebot, das auf Grundlage der regulären Beratung im Betrieblichen Eingliederungsmanagement entwickelt wurde. / With the help of two empirical studies, the present study contributes in the research field of occupational health management (BGM) against the background of improved protection against health-related retirement of employees. The objective is, on the one hand, the devel-opment of a company early education system that, like a knowledge-based learning system, continuously provides information and trends to improve occupational safety (AUG), com-pany health promotion (BGF) and company integration management (BEM) through internal and external monitoring areas records, evaluates and provides suggestions for necessary ad-justments or incremental innovations. On the other hand, the “integrative coaching” as a consulting offer based on the “standardized help planning in the BEM” is analyzed in a com-parative case study against the background of the effective factors of coaching.
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Modélisation des propriétés de transport des ions moléculaires de krypton et xénon pour l'optimisation des générateurs de plasma froids utilisant les gaz rares / Modeling the transport properties of molecular ions of krypton and xenon for the optimization of cold plasma generators using rare gasesVan de Steen, Cyril 11 December 2018 (has links)
L'utilisation de plasmas froids à base de gaz rares (Rg) dans des applications biomédicales ainsi que dans la propulsion spatiale est en nette évolution. Pour optimiser ces réacteurs plasmas, une compréhension fine des processus ayant lieu dans ces réacteurs est nécessaire. Ce travail de thèse a pour objectif de fournir les données manquantes dans la littérature (coefficients de transport et réaction) en passant par des données mésoscopiques (sections efficaces) obtenues à partir de données microscopiques (potentiels d'interaction) pour le xénon et krypton dans leur gaz parent. Seul des plasmas froids composés d'un seul type d'atome sont considérés. Comme le krypton et le xénon sont des gaz rares, et ont donc, à l'état de neutralité peu/pas d'interaction entre eux. Par conséquent, seules les collisions ion - atome seront considérées. Du fait des faibles énergies des ions dans le plasma froid, seul les 6 premiers états excités du couple Rg2+ seront pris en compte. Ces 6 états seront classés en deux groupes, 2P1/2 et 2P3/2. Lors de ce travail, deux potentiels d'interaction différents disponibles dans la littérature sont utilisés et comparés pour les systèmes collisionnels Kr+/Kr et Xe+/Xe dans le calcul des sections efficaces. Pour les collisions impliquant des dimères ioniques (Kr2+/Kr et Xe2+/Xe), les potentiels d'interaction sont calculés à partir du modèle DIM (Diatomics In Molecules) qui est une combinaison des potentiels atomiques d'interaction neutre - neutre et ion - neutre. Les sections efficaces, requises pour obtenir les données mésoscopiques manquantes, sont calculées à partir de trois méthodes différentes. La première méthode est la méthode quantique qui permet, par une résolution de l'équation de Schrödinger, d'obtenir de manière exacte les sections efficaces à partir des potentiels d'interaction. Cette méthode exacte, étant grande consommatrice de temps de calcul, est utilisée en tant que référence pour valider les deux autres méthodes approchées. La seconde méthode, nommée semi-classique, est basée sur la même expression que la section efficace quantique mais utilise un déphasage approché (approximation JWKB), induit par le potentiel d'interaction, entre l'onde diffusée et l'onde incidente. [...] / The use of cold plasmas based on rare gases (Rg) in biomedical applications as well as in space propulsion is clearly evolving. To optimize these plasma reactors, a fine understanding of the processes taking place in these reactors is necessary. This thesis aims to provide the missing data in the literature (transport coefficients and reaction rates) through mesoscopic data (cross-sections) obtained from microscopic data (interaction potentials) for xenon and krypton in their parent gas. Only cold plasmas composed of a single type of atom are considered. As krypton and xenon are rare gases, and so have, in the neutral state little / no interaction between them. Therefore, only ion - atom collisions will be considered. Due to the low ion energies in the cold plasma, only the first 6 excited states of the Rg2+ pair will be taken into account. These 6 states will be classified in two groups, 2P1/2 and 2P3/2. In this work, two different interaction potentials available in the literature are used and compared for the Kr+/Kr and Xe+/Xe collision systems in the calculation of cross-sections. For collisions involving ionic dimers (Kr2+/Kr and Xe2+/Xe), the interaction potentials are calculated from the DIM model (Diatomics In Molecules) which is a combination of the atomic potentials of neutral - neutral and ionic - neutral interactions. The cross-sections required to obtain the missing mesoscopic data are calculated from three different methods. The first method is the quantum method which allows, by a resolution of the Schrödinger equation, to obtain exactly the cross-sections from the interaction potentials. This exact method, which consumes a lot of computation time, is used as a reference to validate the two other approximate methods. The second method, called semi-classical, is based on the same expression as the quantum cross section but uses an approximate phase shift (JWKB approximation), induced by the interaction potential, between the scattered wave and the incident wave. [...]
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A Treatise on the Geometric and Electronic Structure of Clusters : Investigated by Synchrotron Radiation Based Electron SpectroscopiesLindblad, Andreas January 2008 (has links)
<p>Clusters are finite ensembles of atoms or molecules with sizes in the nanometer regime (<i>i.e.</i> nanoparticles). This thesis present results on the geometric and electronic structure of homogeneous and heterogeneous combinations of atoms and molecules. The systems have been studied with synchrotron radiation and valence, core and Auger electron spectroscopic techniques.</p><p>The first theme of the thesis is that of mixed clusters. It is shown that by varying the cluster production technique both structures that are close to that predicted by equilibrium considerations can be attained as well as far from equilibrium structures.</p><p>Electronic processes following ionization constitute the second theme. The post-collision interaction phenomenon, energy exchange between the photo- and the Auger electrons, is shown to be different in clusters of argon, krypton and xenon. A model is proposed that takes polarization screening in the final state into account. This result is of general character and should be applicable to the analysis of core level photoelectron and Auger electron spectra of insulating and semi-conducting bulk materials as well.</p><p>Interatomic Coloumbic Decay is a process that can occur in the condensed phases of weakly bonded systems. Results on the time-scale of the process in Ne clusters and mixed Ar/Ne clusters are herein discussed, as well observations of resonant contributions to the process. In analogy to Auger <i>vis-à-vis</i> Resonant Auger it is found that to the ICD process there is a corresponding Resonant ICD process possible. This has later been observed in other systems and by theoretical calculations as well in subsequent works by other groups.</p><p>Delocalization of dicationic valence final states in the hydrogen bonded ammonia clusters and aqueous ammonia has also been investigated by Auger electron spectroscopy. With those results it was possible to assign a previously observed feature in the Auger electron spectrum of solid ammonia.</p>
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A Treatise on the Geometric and Electronic Structure of Clusters : Investigated by Synchrotron Radiation Based Electron SpectroscopiesLindblad, Andreas January 2008 (has links)
Clusters are finite ensembles of atoms or molecules with sizes in the nanometer regime (i.e. nanoparticles). This thesis present results on the geometric and electronic structure of homogeneous and heterogeneous combinations of atoms and molecules. The systems have been studied with synchrotron radiation and valence, core and Auger electron spectroscopic techniques. The first theme of the thesis is that of mixed clusters. It is shown that by varying the cluster production technique both structures that are close to that predicted by equilibrium considerations can be attained as well as far from equilibrium structures. Electronic processes following ionization constitute the second theme. The post-collision interaction phenomenon, energy exchange between the photo- and the Auger electrons, is shown to be different in clusters of argon, krypton and xenon. A model is proposed that takes polarization screening in the final state into account. This result is of general character and should be applicable to the analysis of core level photoelectron and Auger electron spectra of insulating and semi-conducting bulk materials as well. Interatomic Coloumbic Decay is a process that can occur in the condensed phases of weakly bonded systems. Results on the time-scale of the process in Ne clusters and mixed Ar/Ne clusters are herein discussed, as well observations of resonant contributions to the process. In analogy to Auger vis-à-vis Resonant Auger it is found that to the ICD process there is a corresponding Resonant ICD process possible. This has later been observed in other systems and by theoretical calculations as well in subsequent works by other groups. Delocalization of dicationic valence final states in the hydrogen bonded ammonia clusters and aqueous ammonia has also been investigated by Auger electron spectroscopy. With those results it was possible to assign a previously observed feature in the Auger electron spectrum of solid ammonia.
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Photodissoziation von Halogenwasserstoff- und orientierten Wasserstoff-Edelgas-Halogen-Molekülen in Clusterumgebungen / Photodissociation of hydrogen halide and oriented hydrogen-rare gas-halogen molecules in cluster environmentsNahler, Nils Hendrik 28 October 2002 (has links)
No description available.
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