So far the optimization of integration processes between heterogeneous data sources is still an open challenge. A first step towards sufficient techniques was the specification of a universal benchmark for integration systems. This DIPBench allows to compare solutions under controlled conditions and would help generate interest in this research area. However, we see the requirement for providing a sophisticated toolsuite in order to minimize the effort for benchmark execution. This demo illustrates the use of the DIPBench toolsuite. We show the macro-architecture as well as the micro-architecture of each tool. Furthermore, we also present the first reference benchmark implementation using a federated DBMS. Thereby, we discuss the impact of the defined benchmark scale factors. Finally, we want to give guidance on how to benchmark other integration systems and how to extend the toolsuite with new distribution functions or other functionalities.

Thesis (M.Sc. (Physics)) -- University of Limpopo, 2022 / The gas sensing performance of two-dimensional (2D) hexagonal boron nitride nanosheets (h-BNNSs) has being studied by means of computational and experimental methods. The structural, stability and vacancies properties of both defect free and defected 2D h-BNNSs were studied using the classical molecular dynamics (MD) approach. The calculations were performed in the NVT Evans and NPT hoover ensembles using the Tersoff potentials with the Verlet leapfrog algorithm to obtain reliable structural properties and energies for defect free, boron (B) and nitrogen (N) vacancies. B and N defect energies were calculated relative to the bulk defect free total energies, and the results suggest that N vacancy is the most stable vacancy as compared to the B vacancy. The radial distribution functions and structure factors were used to predict the most probable structural form. Mean square displacements suggests the mobility of B and N atoms in the system is increasing with an increase in the surface area of the nanosheets. Results obtained are compared with the bulk defect free h-BNNSs. Experimentally, 2D h-BNNSs were synthesised using the wet chemical reaction method through chemical vapour deposition (CVD) catalyst free approach. The X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), Fourier Transform Infrared Spectroscopy (FTIR), Raman Spectroscopy (RM), UV-visible Spectroscopy (UV-VIS), dynamic light scattering (DLS), Energy Dispersion Spectroscopy (EDS) and Brunauer-Emmett Teller (BET) were adopted to attain the structural properties of the nanosheets. Each spectroscopic technique affirmed unique features about the surface morphology of h BNNSs. The crystallinity of the nanosheets with the stacking of the B and N vii honeycomb lattice was validated by the XRD, while the TEM disclosed the specimen orientations and chemical compositions of phases with the number of layers of a planar honeycomb BN sheet, the EDS express the atoms present in the samples and BET validated the surface area of the materials. The FTIR, RM, DLS and the UV-vis expressed the formation of the in-plane, out-of-plane h-BN vibrations and, the nature of the surface with the thickness, particles stability together with the optical properties of the nanosheets. From TEM, FTIR, RS and BET the material fabricated at 800°C showed different morphologies, large number of disordering together with high surface area, which enhances the sensing properties of the nanosheets. However, with an increase in temperature the sensitivity of the nanosheets was found to decrease. Additionally, the UV-vis results, confirmed a lower energy band gap of 4.79, 4.55 and 4.70 eV for materials fabricated at 800, 900 and 1000 °C, that improved the semiconducting properties of the materials, which in return enhanced the sensing properties of the nanosheets. The gas sensing properties of the 2D h BNNSs were also investigated on hydrogen sulphide (H2S) and carbon monoxide (CO). The fabricated sensor based on 800 – 900 °C h-BNNSs showed good sensitivity towards ppm of H2S at 250 °C. The excellent gas sensing properties could be attributed to high surface area, small crystallite size, defect/disordering of h BNNSs. Overall, the h-BNNSs were found to be more sensitive to H2S over CO. / University of Limpopo (UL) Mintek Council for Scientific and Industrial Research (CSIR) Center for High Performance Computing (CHPC)

La haute densité d’énergie atteinte au Large Hadron Collider (LHC) au CERN permet une production abondante de sondes dures, telles que quarkonia, jets à haute impulsion transverse (p_T) et bosons vecteurs (W, Z), qui sont produits lors de la collision partonique initiale. Les bosons vecteur se désintègrent avant la formation du Plasma de Quark et de Gluons (PQG), une phase déconfinée de la matière, qui peut être produite lors de collisions d’ions lourds ultra-relativistes. Les leptons issus de la désintégration des bosons électrofaibles ne sont pas sensibles à l’interaction forte avec le PQG. Pour ces raisons les bosons électrofaibles fournissent une référence pour l’étude des modifications induites par le milieu sur les sondes colorées.La production de bosons W en collisions pp à √s=8 TeV et en collisions p-Pb à √s_NN=5.02 TeV est mesurée dans le canal de désintégration muonique au LHC avec le détecteur ALICE. En collision pp, la gamme de rapidité couverte par la mesure est -4<y_cms<-2.5. En collision p-Pb, la différence d’énergie entre le proton et l’ ion plomb donne lieu à un décalage en rapidité. En inversant la direction des faisceaux, il est possible de couvrir les régions de rapidité -4.46<y_cms<-2.96 et 2.03<y_cms<3.53. Les résultats présentés dans cette thèse consistent dans la mesure de la section efficace de la production de muons avec pT>10GeV/c issus de la désintégration des bosons W+ et W-. La mesure de l’asymétrie de charge, définie comme la différence des taux de production des muons positifs et négatifs divisée par leur somme, est également effectuée. Les résultats sont comparés avec des calculs théoriques obtenus avec ou sans tenir compte des modifications des fonctions de distribution partonique dans les noyaux. La production du boson W est aussi étudiée en fonction de la centralité des collisions : nous observons que, dans les erreurs expérimentales, la section efficace des muons issus de la désintégration du boson W est proportionnelle aux nombre de collisions binaires entre les nucléons. / The high collision energies available at the LHC allow for an abundant production of hard probes, such as quarkonia, high-p_T jets and vector bosons (W, Z), which are produced in initial hard parton scattering processes. The latter decay before the formation of the Quark-Gluon Plasma (QGP), which is a deconfined phase of QCD matter produced in high-energy heavy-ion collisions. Their leptonic decay products do not interact strongly with the QGP. Thus electroweak bosons introduce a way for benchmarking in-medium modifications to coloured probes. The production of W-boson in pp collisions at √s=8 TeV and p-Pb collisions at √s_NN=5.02 TeV are measured via the muonic decay channel at the LHC with the ALICE detector. In pp collisions the rapidity covered by the measurement is -4<y_cms<-2.5. In p-Pb collisions, on the other hand, the different energies of the proton and lead ion give rise to a rapidity shift. By exchanging the direction of the beams, it is possible to cover the rapidity ranges -4.46<y_cms<-2.96 and 2.03<y_cms<3.53. The production cross section and charge asymmetry of muons from W-boson decays with p^μT>10 GeV/c are determined. The results are compared to theoretical calculations both with and without including the nPDFs. The W-boson production is also studied as a function of the collision centrality: the cross section of muons from W-boson decays is found to scale with the average number of binary nucleon-nucleon collisions with uncertainties.

[pt] As doenças trasmitidas pelo sangue, assim como a necessidade de bancos de sangue para um pronto auxílio em casos de acidentes tem estimulado esforços para desenvolver substitutos do sangue. A albumina serica humana (HSA do ingles Human Serum Albumin) é a proteína mais abundante no plasma sanguíneo. A molécula heme é a transportadora de oxigênio no sangue. Portanto, um estudo detalhado da interação HSA/heme seria útil em pesquisas que visam tornar o complexo HSA-heme em um substituto do sangue. Nesta tese, foram usadas técnicas de dinâmica molecular e ferramentas estatísticas para estudar o sistema HSA-heme em solvente explícito. Tanto o ligante quanto a proteína foram também estudados separadamente em meio aquoso. Dentre outros resultados, nosso estudo revelou a organização da água circundante, os efeitos da ligação do heme na HSA, os mecanismos moleculares da ligação do heme, os movimentos coletivos da proteína livre e ligada, assim como também os aminoácidos que atuam como dobradiças moleculares na mudança conformacional que sofre a proteína ao ligar o heme. / [en] Diseases transmitted through the blood, as well as the need for blood banks to help in case of accidents, stimulated efforts to develop blood substitutes. The human serum albumin (HSA) is the most abundant protein in blood plasma. The heme molecule is the carrier of oxygen in the blood. Therefore, a detailed study of the interaction HSA/heme could give useful insights in the research aimed to convert the HSA-heme complex into a blood substitute. In this thesis, molecular dynamics techniques and statistical tools were applied to study the HSA-heme system in explicit solvent. Both ligand and protein were also studied separately in aqueous medium. Among other results, our study reveals the organization of the surrounding water, the effects of the heme upon its binding to HSA, the molecular mechanisms for heme binding, the collective motions of the protein with and without the heme, as well as the amino acids that act as molecular hinges in the conformational change between the free and bound forms of the protein.

Cette étude est consacrée aux distributions de partons généralisées (GPDs, de l'anglais Generalised Parton Distributions). Dans un premier temps, les principales propriétés des GPDs sont rappelées. On insiste notamment sur les propriétés dites de support et sur la polynomialité. Cette dernière est automatiquement respectée lorsque l'on modélise les GPDs au travers des doubles distributions (DDs), les GPDs s'écrivant comme la transformée de Radon des DDs.Dans le cas scalaire, deux DDs, notées F et G, sont nécessaires pour décrire la GPD H. Du fait de la relation intégrale existant entre H d'un côté, et F et G de l'autre, F et G sont définies de manière ambiguë. Cette ambiguïté est exploitée dans le présent travail afin de développer une nouvelle paramétrisation phénoménologique. Utilisant l'Ansatz de Radyushkin, il est possible d'obtenir un modèle réaliste de GPD, et de le comparer aux données expérimentales disponibles. Dans le cas présent, deux types de modèles, l'un négligeant la GPD E, l'autre en tenant compte, sont comparés aux données de diffusion Compton profondément virtuelle (DVCS) de la collaboration Hall A au Jeffeson Laboratory (JLab). Dans le premier cas, on observe une plus grande flexibilité de la paramétrisation par rapport aux précédentes, ce qui permet une meilleure comparaison aux données sur les sections efficaces indépendantes de l'hélicité du faisceau. Dans le second cas, seule la GPD E est profondément modifiée. De ce fait la comparaison aux données change peu par rapport aux modèles précédents. Seules des données plus sensibles à E permettront de trancher entre les paramétrisations.Afin de dépasser les paramétrisations phénoménologiques, un premier pas a été fait vers la description dynamique des hadrons. En utilisant les équations de Dyson-Schwinger, il a été possible de calculer analytiquement la GPD de pion dans le cadre de l'approximation du diagramme triangle. La comparaison aux données expérimentales disponibles (facteur de forme et PDF) s'est révélée très bonne. Il est également possible de montrer que l'approximation du diagramme triangle permet de retrouver le théorème de pion mou. Néanmoins, ce premier modèle ne respecte pas l'ensemble des propriétés des GPDs. Elle viole la symétrie d'échange x, 1-x, et par conséquent des termes supplémentaires, précédemment négligés, sont pris en compte. On peut ainsi obtenir la densité de probabilité de trouver un quark portant une fraction d'impulsion x dans le plan transverse. Des perspectives de calculs sur le cône de lumière sont présentés dans le dernier chapitre. / This study is devoted to generalised parton distributions (GPDs). First, the main properties of GPDs are given to the reader. One can stress the so-called support properties and the polynomiality property. The latter is automatically fulfiled when modeling GPDs from double distributions (DDs), GPDs being considered as the Radon transform of DDs. In the scalar case, two DDs denoted by F and G are required to describe the GPD H. Due to the integral relation existing between H on one hand, and F and G on the other hand, F and G are not defnied unambiguously. This ambiguity is exploited in the present work in order to develop a new phenomenological parametrisation. Using the Radyushkin Ansatz, it is then possible get a realistic model of GPDs, and to compare it with available experimental data. In the present case, two types of models, one neglecting the GPD E, the other taking it into account are compared with the Jlab Hall A DVCS data. In the former cae, one can notice a better flexibility allowing to better reproduced the beam-helicity independent cross sections. In the latter one, only the GPD E is deeply modified, and thus the comparison with available data does not change significantly with respect to previous parametrisations. Only data more sensitive to E will allow one to selet the most relevant parametrisation.In order to go beyond phenomenological parametrisations, a first step has been done toward a dynamical description of hadron structure. Using the Dyson-Schwinger equations, it has been possible to compute analytically the pion GPD within the triangle diagram approximation. The comparison with available data (Form factor and PDF) appears to be very good. Nevertheless, this first model does not fulfil all the required properties. Especially the soft pion theorem, which corresponds to a specific kinematical limit. It has been shown in this work that this is due to the violation of the Axial-Vector Ward-Takahashi identity, and that the triangle approximation is sufficient to ensure the sof pion theorem. Still it violates the exchange symmetry x, 1-x, and thus additional terms, previously neglected, are taken into account. It is then possible to compute the probability density to find a quark at a given position in the transverse plan carrying a given momentum fraction. Finally, perspective on lightcone computations are given in the last chapter.

This thesis considers new methods that exploit recent developments in computer technology to address three extant problems in the area of Finance and Econometrics. The problem of Asian option pricing has endured for the last two decades in spite of many attempts to find a robust solution across all parameter values. All recently proposed methods are shown to fail when computations are conducted using standard machine precision because as more and more accuracy is forced upon the problem, round-off error begins to propagate. Using recent methods from numerical analysis based on multi-precision arithmetic, we show using the Mathematica platform that all extant methods have efficacy when computations use sufficient arithmetic precision. This creates the proper framework to compare and contrast the methods based on criteria such as computational speed for a given accuracy. Numerical methods based on a deformation of the Bromwich contour in the Geman-Yor Laplace transform are found to perform best provided the normalized strike price is above a given threshold; otherwise methods based on Euler approximation are preferred. The same methods are applied in two other contexts: the simulation of stable distributions and the computation of unit root densities in Econometrics. The stable densities are all nested in a general function called a Fox H function. The same computational difficulties as above apply when using only double-precision arithmetic but are again solved using higher arithmetic precision. We also consider simulating the densities of infinitely divisible distributions associated with hyperbolic functions. Finally, our methods are applied to unit root densities. Focusing on the two fundamental densities, we show our methods perform favorably against the extant methods of Monte Carlo simulation, the Imhof algorithm and some analytical expressions derived principally by Abadir. Using Mathematica, the main two-dimensional Laplace transform in this context is reduced to a one-dimensional problem.

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