Drei Verteilungskoeffizienten, die für physiologie-basierte Pharmakokinetik (PBPK)-Modelle relevant sind, wurden mit verschiedenen Ansätzen modelliert. Für den Blut/Luft-Verteilungskoeffizienten wurde ein auf linearen Solvatations-Energie-Beziehungen (LSER) beruhendes Literaturmodell angewendet und diskutiert. Mit einer schematischen Aufteilung des Blutkompartiments in Wasser und einen organischen Teil wurde der Blut/Luft-Verteilungskoeffizient mit einer linearen Regression von anderen Verteilungskoeffizienten vorhergesagt. Zusätzlich wurde ein Fragmentmodell entwickelt. Der Fett/Luft-Verteilungskoeffizient wurde mit dem LSER-Ansatz und mit anderen Verteilungskoeffizienten modelliert. Der Koeffizient Fett/Blut wurde aus den ersten beiden errechnet. Da der inverse dimensionslose Henry-Koeffizient Wasser/Luft-Verteilungskoeffizient bei der Blut/Luft-Modellierung zum Einsatz kommt und dieser aus dem Dampfdruck und der Wasserlöslichkeit gewonnen werden kann, wurde der Dampfdruck ebenfalls modelliert.

Several alternative ways of producing energy came up as the world took conscience of the finite availability of fossil fuels and the environmental consequences of its use and processing. Wave and tidal energy are among the so called green energies. Wave energy converters have been under research for the past two decades and yet there hasn’t been one technology that gathered everyone’s acceptance as being the most suitable one. The present work is focused on a self-rectifying turbine for wave energy harnessing. It’s a self-rectifying biplane Wells with an intermediate stator. The main goal is to evaluate the performance of such a turbine. Two different analyses were performed: experimental and computational. The experimental tests were made so that efficiency, velocity profiles and loss coefficients could be calculated. To do so scaled-down prototypes were built from scratch and tested experimentally. The 3D numerical analysis was possible by using a CFD commercial code: Fluent 6.3. Several simulations were performed for different flow coefficients. Three different degrees of mesh refinement were applied and k-ε turbulence model was the one chosen to simulate the viscous behavior of the flow through the turbine. A steady-state analysis is due and two mixing planes were used at the interfaces between the rotors and the stator. In the end comparisons are made between the experimental and numerical results

My thesis is focused on the composition and countries' representation in the professional staff of the World Health Organization. The thesis will analyse the overrepresentation and underrepresentation of the WHO's member states and explain possible patterns in the staff. The thesis will focus on the relationship between the number of Member State's professional staff in the WHO and the state's GDP growth, expenditure on education and population size. My thesis aims to research the characteristics of staff's composition in the WHO. I will analyse professional staff structure and apply the Principal-Agent theoretical framework. The research will show how the state's representation of member states changed over time and see also the gender composition of the Secretariat. The timeline of this work is from 1999 till 2019. The thesis works with official documents from human resources of the WHO and datasets of the World Bank. Analysis of data is provided by the statistical programme SPSS and Microsoft Excel. Key words World Health Organization, representation, professional staff, principal-agent theory, correlation coefficients, regression analysis

The PhD thesis deals with global in time existence results and blow-up result for a semilinear wave model with scale-invariant damping and mass. Since the time-dependent coefficients for the considered model make somehow the damping and the mass a threshold term between effective and non-effective terms, it turns out that a fundamental role in the description of qualitative properties of solutions to this semilinear model and to the corresponding linear homogeneous Cauchy problem is played by the multiplicative constants appearing in those coefficients. For coefficients that make the damping term dominant, we can use the standard approach for the classical damped wave model with L^2 − L^2 estimates and the so-called test function method. On the other hand, when the interaction among those coefficients is balanced, then, it is possible to observe how typical tools for hyperbolic models, as for example Kato’s lemma, provide sharp global in time existence results and sharp blow-up results for super- and sub-Strauss type exponents, respectively.

L’aérosol organique secondaire (AOS) est issu de processus d’oxydation des précurseurs gazeux, les composés organiques volatils (COV). Des lacunes persistent encore dans la connaissance des voies de formation et d’évolution de l’AOS et de sa composition chimique à l’échelle moléculaire. Ces différents aspects expliquent en partie la sous-estimation de sa concentration globale par les modèles. Pour apporter des éléments de réponse à ces problématiques, le bassin méditerranéen a été sélectionné comme région d’étude. Celui-ci est, en effet, caractérisé par une forte photochimie, notamment en été, et des sources de COV très intenses, à la fois biogéniques et anthropiques, réunissant ainsi les conditions favorables à la formation d’AOS dans l’atmosphère. Dans ce contexte, deux campagnes de mesures ont été réalisées dans le cadre des programmes Canopée et ChArMEx.Grâce au déploiement d’une méthode de prélèvement et d’analyse par TD-GC/MS, la caractérisation de la fraction organique a permis la détermination de plus d’une centaine de composés oxygénés de C2 à C18 en phases gazeuse et particulaire. La complémentarité des jeux de données obtenus avec des méthodes plus traditionnelles (PTR-MS, AMS) a permis d’apporter des éléments de réponse sur la réactivité des composés oxygénés vis-à-vis du radical OH, sur la composition de la matière organique sur deux sites aux caractéristiques contrastées et sur la propension de différents précurseurs biogéniques et anthropiques à former de l’AOS. La détermination des coefficients de partage théoriques et expérimentaux apportent également des éléments de réponse quant à la représentation de l’AOS dans les modèles / Secondary Organic Aerosol or « SOA » is formed in the atmosphere by oxidative process of volatile organic compounds (VOC). Gaps in knowledge of SOA formation and evolution pathways and of molecular characterization still exist. These aspects are an important source of uncertainties and can explain the underestimation of SOA budget calculated by models. In order to give new insights on these issues, the Mediterranean basin appears like an ideal area to study SOA. Actually, this region is characterized by high photochemistry, above all during summer season, and by intense VOC biogenic and anthropogenic emissions implying the formation of SOA in the atmosphere. In this context, two field campaigns have been performed in the frame of Canopée and ChArMEx projects.Thanks to a sampling and analyzing method by TD-GC/MS, the characterization of organic fraction enables one to determine more than one hundred compounds from C2 to C18 in gaseous and particulate phases. In combination with traditional datasets (PTR-MS, AMS), new insights were brought in reactivity of gaseous oxygenated compounds with OH radical, in chemical composition of organic material in particulate phase and about the contribution of various precursors to the capacity to form SOA. The determination of experimental and theoretical partitioning coefficients gives new information on SOA representation in models

This thesis analyses Okun's law and its cross-country differences based on social expenditures. To estimate the law in time, Nadaraya-Watson kernel estimation is employed, which has not been applied to Okun's law in any previous study. Thus, to assess the robustness of the model, the statistical testing of hypotheses is used to evaluate the time-varying coefficients. The analysis is executed on OECD countries between 1995 and 2019, and the results are mainly in line with the previous literature. Periods with higher GDP growth and lower unemployment rates, on average, tend to have higher Okun's coefficients. Moreover, cross-country comparison reports the tendency of countries with, on average lower unemployment spending and higher GDP per capita to exhibit higher Okun's coefficients.

The main objective of this master thesis is to implement the numerical modelling of the confluence of streams in the Tee-junction using Fluent CFD software. Modelling is carried out for different ratios of flow rates in steady flow. Calculations are evaluated, using a new mathematical model, by curves of loss coefficients. Furthermore, the influence of the selected type of the mesh in geometry on results from numerical modelling of flow is examined. Geometry of the Tee-junction is created in Gambit software. Finally, the results obtained from numerical modelling are confronted with results from an experiment.

In order to contribute to reducing the CO2 emissions related to heating in housing buildings, PVT+GSHP systems appear to be interesting solutions and therefore need to be further investigated to optimise their design and increase their deployment on the field. This thesis focused on building PVT model, using the ISO9806:2017, to be integrated in a PVT+GSHP model and determining optimal PVT design parameters for this system. The most determining coefficient being the peak collector efficiency η0 it seems important to maximize it, which would mean a higher quality of solar energy collected by the collector.  The mentioned different coefficients need to be determined using labratory tests detailed in the ISO standard. The choice of the test conditions is important in order to increase the accuracy of the results, mainly when it comes to choosing the mass flow rate which should be clolse to the use conditions. If the PVT module is to be used with another mass flow rate, a correction factor would need to be applied to the coefficients to reflect the behaviour of the PVT in the use conditions.  Finding the optimal PVT array mass flolw rate is important as it enables greater energy saves. In the case presented in the thesis, a mass flow of about 60 l/(h.m²) seems to be the optimal value. A PVT oriented to the South would also guarantee higher saves. / För att bidra till att minska koldioxidutsläppen i samband med uppvärmning av bostadshus verkar PVT+GSHP-system vara intressanta lösningar och behöver därför undersökas ytterligare för att optimera deras utformning och öka deras användning på fältet. Denna avhandling fokuserade på att bygga en PVT-modell, med hjälp av ISO9806:2017, som ska integreras i en PVT+GSHP-modell och bestämma optimala PVT-designparametrar för detta system. Den mest avgörande koefficienten är den maximala solfångareffektiviteten η0 och det verkar viktigt att maximera den, vilket skulle innebära en större mängd solenergi som samlas in av solfångaren.  De olika koefficienterna måste bestämmas med hjälp av laboratorietester som beskrivs i ISO-standarden. Valet av testförhållanden är viktigt för att öka resultatens noggrannhet, främst när det gäller att välja massflödeshastigheten som bör ligga nära användningsförhållandena. Om PVT-modulen ska användas med ett annat massflöde måste en korrigeringsfaktor tillämpas på koefficienterna för att återspegla PVT-modulens beteende under användningsförhållandena.  Det är viktigt att hitta det optimala massflödet för PVT-modulen eftersom det möjliggör större energibesparingar. I det fall som presenteras i avhandlingen verkar ett massflöde på cirka 60 l/(h.m²) vara det optimala värdet. En PVT som är orienterad mot söder skulle också garantera högre besparingar.

A vessel operating in the real world has to overcome wind, waves and ocean currents. The result of all the above is a motion of 6 degrees of freedom (DOF). Typically, for the maneuvering phase, the Newton-Euler equations are used to derive the equation of motion of the rigid body and the maneuvering theory to model the external forces and moments acting on a vessel. The main topic in this Master Thesis is to assess the maneuvering behavior of a specific container vessel through a 4DOF model. The purpose behind this study is to investigate the differences between the expected maneuvering behavior of the vessel and the operational one. To accomplish that, raw data from the vessel’s sea trials were used and a time domain simulation model created with the sway-roll yaw movements coupled and surge decoupled. The Son and No moto maneuvering model served as the base for the motion equations. The maneuvering coefficients (MC) were firstly estimated by semi-empirical formulas using the vessel particulars. The model was validated using the Esso Osaka sea trials data. The validation was limited to maneuvering parameters such as advance, tactical diameter, yaw overshoot angle etc. The final model was used on the sea trials data of the container vessel taking into consideration the wind forces through the Blender mann wind model. Moreover, correction factors for swallow water effects were used on the MC in order to provide a better accuracy and also to allow comparison between the operational data and the simulated ones since the sea trials depth could not be considered as deep waters. Finally, a system identification procedure was perfomed in order to investigate the possibility of identifying the exact MC values of a vessel. The results were encouraging. The simulation follows the patterns of the raw data relative accurately. In addition, the swallow water corrections provided enough evidence of the different behavior of the vessel depending on the depth under keel. From the SI side, a list of issues were encountered like parameter drift, multicollinearity and cost function prone to local minimum. A series of different procedures and algorithm proposed to overcome those difficulties and the results were promising.

[pt] O coeficiente de partição octanol-água do composto 1,2-dipalmitoilsn-glicero-3-fosfatidilcolina (DPPC) foi investigado utilizando os métodos de integração termodinâmica e amostragem guarda-chuva através de simulações de dinâmica molecular atomística. Os campos de força AMBER/GAFF e CHARMM/CGenFF foram usados com seis modelos de água (SPC, TIP3P, TIP4P, TIP5P, OPC3 e OPC4) amplamente utilizados em simulações de dinâmica molecular. Dentre os modelos utilizados, o modelo de água OPC4 com os dois campos de força em estudo forneceu a melhor concordância com o coeficiente de partição experimental octanol-água do DPPC. No entanto, ainda existe muito espaço para melhorias nos modelos de água que estimam a tensão superficial de forma apropriada. Usando o modelo de água OPC4, a energia livre de Gibbs de transferência do DPPC do octanol para a fase aquosa foi calculada em 19,8(mais ou menos)0,3 e 20,2(mais ou menos)0,3 kcal mol-1 , estimando um coeficiente de partição octanol-água de 14,5(mais ou menos)0,4 e 14,8(mais ou menos)0,3 para os campos de força AMBER/GAFF e CHARMM/CGenFF, respectivamente. A amostragem guarda-chuva apresentou problemas de arrastes de moléculas de uma fase para outra, gerando artefatos e consequentemente subestimando os valores de energia livre e de coeficiente de partição octanol-água. Este estudo mostra a importância do desenvolvimento de novos modelos de água que reproduzam com precisão todas as suas características experimentais. A conciliação entre medições experimentais e cálculos teóricos do coeficiente de partição de moléculas anfifílicas poderia ser resolvida através do ajuste dos parâmetros do modelo de água. Este estudo possui grande importância na simulação de propriedades moleculares de importância em muitas áreas de aplicações científicas e industriais, tais como biofísica, surfactante, coloides, membranas, medicina, nanotecnologia, e indústrias alimentícias e farmacêuticas. / [en] The octanol-water partition coefficient of the compost 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) molecule wasinvestigated using the methods of thermodynamic integration and umbrellasampling through atomistic molecular dynamics simulations. TheAMBER/GAFF and CHARMM/CGenFF force fields were used with sixwater models (SPC, TIP3P, TIP4P, TIP5P, OPC3, and OPC4) widely usedin molecular dynamics simulations. Among the models used, the OPC4water model with the two force fields provided the best agreement with theexperimental octanol-water partition coefficient of the DPPC. However,there is still much room for improvement in water models that correctlyestimate the surface tension. Using the OPC4 water model, the Gibbs freeenergy of transferring DPPC from octanol to the aqueous phase wascalculated to be 19.8(plus minus)0.3 and 20.2(plus minus)0.3 kcal mol-1, estimating an octanolwater partition coefficient of 14.5(plus minus)0.4 and 14.8(plus minus)0.3 for the AMBER/GAFFand CHARMM/CGenFF force fields, respectively. Umbrella samplingpresented issues of molecules being dragged between the two phases,generating artifacts, and consequently underestimating the values of freeenergy and octanol-water partition coefficient. This study shows theimportance of developing new models of water that accurately reproduceall its experimental characteristics. The reconciliation betweenexperimental measurements and theoretical calculations of partitioncoefficients of amphiphilic molecules. This study may have greatimportance in many areas of scientific and industrial applications, such asbiophysics, surfactant, colloids, membranes, medicine, nanotechnology,and food and pharmaceutical industries.