Earth-abundant MoS2 is widely reported as a promising HER electrocatalyst in acidic solutions, but it exhibits extremely poor HER activities in alkaline media due to the slow water dissociation process. Here we present a combined theoretical and experimental approach to improve the sluggish HER kinetics of MoS2 electrocatalysts through engineering the water dissociation sites by doping Ni atoms into MoS2 nanosheets. The Ni sites thus introduced can effectively reduce the kinetic energy barrier of the initial water-dissociation step and facilitate the desorption of the −OH that are formed. As a result, the developed Ni-doped MoS2 nanosheets (Ni-MoS2) show an extremely low HER overpotential of ∼98 mV at 10 mA cm−2 in 1 M KOH aqueous solution, which is superior to those (>220 mV at 10 mA cm−2) of reported MoS2 electrocatalysts.

The diploma thesis deals with design of an experimental test bench for recovery energy simulation at machines with hydrostatic energy transmission. This work describes choice of connection and selection of hydrostatic and other components. A first part of the thesis deals with calculation and design of the flywheel whose is its rotational kinetic energy corresponds in a certain scale to translational kinetic energy of the experimental vehicle. The thesis outlines the efficiency of transformation of rotational kinetic energy to pressure energy its accumulation and subsequent conversion back to rotational kinetic energy. Precise determination of the effectiveness of hydrostatic recovery is one of the objectives of experiments that will be implemented at the test bench. The task of the measurement and physical-technical analysis to be conducted at the manufactured test bench is primarily to obtain data at for the precise control of the hydrostatic energy recovery system to maximize its efficiency.

This thesis covers the design and the construction of vehicle, which is powered by pressured fluid. The vehicle has driving system based on mechanical – hydraulic recuperation of kinetic energy during braking of vehicle. Her secondary part is used only by the start of vehicles. The thesis describes possibilities of kinetic energy recovery and in more detail explaines kinetic energy recovery with use of hydraulic systems and their practice use. The main part of the thesis contains a design of hydromobil with demonstration of individual options in outline. The selection of the whole hydraulic connection and transmission is described in detail as well as the construction of particular components of the vehicle.

This diploma thesis deals with the structural design of a vehicle powered by pressure fluid that is stored in a hydraulic-pneumatic accumulator. The first part described the types of energy recovery, especially hydraulic recovery. Furthermore there are outlined basic parameters of the design of the vehicle driving mechanism. The second part describes the design of hydromobile with emphasis on the chassis, especially the driving and braking system. Additional information on the individual parts of the chassis, that are put through the stress analysis. The final part deals with the actual manufacturing of the hydromobile and is followed by the resume of the thesis.

This thesis report aims to help the client developing their new product. The new product to be developed is a safety bracket for a safety system. The safety bracket connects different parts which create the safety system and it should be able to withstand impacts from moving objects. The client has a set of requirements that needs to be addressed during the product development process. One of the most important requirements that must be fulfilled is the given impact energy that the safety bracket must withstand. The methodology used during this thesis work is the product development processes (PDP). The product development process is used to find concepts that have the potential to answer the research questions and to fulfil the requirements. Some methods used in the product development process are brainstorming, brainwriting and combining working principles. The concepts were evaluated with a combination of Pugh´s matrix and weighting matrix. The three best concepts were selected for further development and tested with FEA simulation with Abaqus CAE. The impact simulation gave indications if the concepts could handle the impact energy and if they could fulfil the requirements. All three concepts could withstand the impact energy based on the simulations and most of the requirements could be fulfilled. The concepts with thinner profile walls had a reduction in stress and an increase in impact duration, where the kinetic energy is distributed throughout the impact. A protective shell helps with the reduction of stress and the energy absorption during the impact simulation.

L’urbanisation croissante fait émerger des enjeux sociétaux et environnementaux relatifs à la pollution atmosphérique et au microclimat urbain. La compréhension des phénomènes physiques de transport de quantité de mouvement, de chaleur et de masse entre la canopée urbaine et la couche limite atmosphérique est primordiale pour évaluer et anticiper les impacts négatifs de l’urbanisation. Les processus turbulents spécifiques à la couche limite urbaine sont étudiés par une approche de simulation des grandes échelles, dans une configuration urbaine représentée par un arrangement de cubes en quinconce. Le modèle de sous-maille de type Smagorinsky dynamique est implémenté pour mieux prendre en compte l’hétérogénéité de l’écoulement et les retours d’énergie des petites vers les grandes structures. Le nombre de Reynolds basé sur la hauteur du domaine et la vitesse de l’écoulement libre est de 50000. L’écoulement est résolu dans les sous-couches visqueuses et le maillage est raffiné dans la canopée. Le domaine est composé de 28 millions de cellules. Les résultats sont comparés à la littérature et aux données récentes obtenues dans la soufflerie du LHEEA. Chaque contribution au bilan d’énergie cinétique turbulente est calculée directement en tout point. Cette information, rare dans la littérature, permet d’étudier les processus dans la sous couche rugueuse. Grâce à ces résultats 3D, l’organisation complexe de l’écoulement moyen (recirculations, vorticité, points singuliers) est analysée en relation avec la production de turbulence. Enfin, une simulation où les obstacles sont remplacés par une force de traînée équivalente est réalisée à des fins d’évaluation de cette approche. / The rapid development of urbanization raises social and environmental challenges related to air pollution and urban climate. Understanding the physical processes of momentum, heat, and mass exchanges between the urban canopy and the atmospheric boundary-layer is a key to assess,predict and prevent negative impacts of urbanization. The turbulent processes occurring in the urban boundary-layer are investigated using computational fluid dynamics (CFD). The unsteady flow over an urban-like canopy modelled by a staggered arrangement of cubes is simulated using large eddy simulation (LES). Considering the highspatial and temporal in homogeneity of the flow, a dynamic Smagorinsky subgrid-scale model is implemented in the code to allow energyback scatter from small to large scales. The Reynolds number based on the domain height and free-stream velocity is 50000. The near-wall viscous sub-layers are resolved and the grid is refined in the canopy resulting in about 28 million grid cells. LES results are assessed by comparison with literature and data recently acquired in the wind tunnel of the LHEEA. The turbulent kinetic energy budget in which all contributions are independently computed is investigated. These rarely available data are used to analyse the turbulent processes in the urban canopy. By taking advantage of the three-dimensionality of the simulated flow, the complex 3D time-averaged organization of the flow (recirculation, vorticesor singular points) is analyzed in relation with production of turbulence. Finally a drag approach where obstacles are replaced by an equivalent drag force is implemented in the same domain and results are compared to obstacle-resolved data.

The analytical modelling of complex turbulent airflow remains one of the great unsolved mysteries of physics, but in this paper two widely used Reynolds Averaged Navier-Stokes models (k-$\epsilon$ and k-$\omega$ SST) are compared while designing a heat exchanger for the KTH Formula Student electric race car. CAD software was used to design lattices for the heat exchanger core and theorise about how to increase heat transfer while also taking into account the utilisation of metal additive manufacturing. The models were then analysed using Computational Fluid Dynamics to determine their characteristics as well as the effects of the two turbulence models.  It was found that the first iteration of the second design performed best in terms of pressure drop and generating turbulent kinetic energy closely followed by the second iteration of the second design and the second iteration of the first design. When comparing the turbulence models the results indicated agreement with their theoretical foundations. The first model overestimating turbulent kinetic energy relative to the second, which picked up more detail of near-wall turbulence thanks to better boundary layer formulation. Future work includes improving the simulation setup, correlating the results with wind tunnel testing and further evaluating more complex designs.

Modeling the effects of surface roughness is an area of concern in many practical engineering applications. Many current roughness models to this point have involved the use of empirical 'constants' and equivalent sand grain roughness. These underdeveloped concepts have little direct relationship to realistic roughness and cannot predict accurately and consistently the flow characteristics for different roughness shapes. In order to aid in the development of turbulence models, the present research is centered around the experimental investigation of seven various shaped single roughness elements and their effects on turbulence quantities in a two-dimensional turbulent boundary layer. The elements under scrutiny are as follows: cone, cone with spatial variations equal to the smallest sublayer structure length scale, cone with spatial variations equal to 2.5 times the smallest sublayer structure length scale, Gaussian-shaped element, hemisphere, cube aligned perpendicular to the flow (cube at 90°), and a cube rotated 45° relative to the flow. The roughness element heights, k+, non-dimensionalized by the friction velocity (U_tau) of the approaching turbulent boundary layer, are 145, 145, 145, 145, 80, 98, and 98 respectively. Analysis of a three-dimensional fetch of the same Gaussian-shaped elements described previously was also undertaken. In order to analyze the complex flow fields, detailed measurements were obtained using a fine-measurement-volume (50 micron diameter) three-velocity component laser-Doppler velocimetry (LDV) system. The data reveals the formation of a horseshoe vortex in front of the element, which induces the downwash of higher momentum fluid toward the wall. This 'sweep' motion not only creates high Reynolds stresses (v^2, w^2, -uv) downstream of the element, but also leads to higher skin-friction drag. Triple products were also found to be very significant near the height of the element. These parameters are important in regards to the contribution of the production and diffusion of the turbulent kinetic energy in the flow. The 'peakiness' of the roughness element was found to have a direct correlation to the production of circulation, whereas the spatial smoothing does not have an immense effect on this parameter. The peaked elements were found to have a similar trend in the decay of circulation in the streamwise direction. These elements tend to show a decay proportional to (x/d)^-1.12, whereas the cube elements and the hemisphere do not have a common trend. A model equation is proposed for a drag correlation common to all roughness elements. This equation takes into account the viscous drag and pressure drag terms in the calculation of the actual drag due to the roughness elements presence in the boundary layer. The size, shape, frontal and wetted surface areas of the roughness elements are related to one another via this model equation. Flow drawings related to each element are presented which gives rise to a deeper understanding of the physics of the flow associated with each roughness element. / Master of Science

No description available.

<p><strong>ABSTRACT </strong> Approximating the kinetic energy as a functional of the electron density is a daunting, but important, task. For molecules in equilibrium geometries, the kinetic energy is equal in magnitude to the total electronic energy, so achieving the exquisite accuracy in the total energy that is needed for chemical applications requires similar accuracy for the kinetic energy functional. For this reason, most density functional theory (DFT) calculations use the Kohn-Sham method, which provides a good estimate for the kinetic energy. But the computational cost of Kohn-Sham DFT calculations has a direct dependence on the total number of electrons because the Kohn-Sham method is based on the orbital picture, with one orbital per electron. Explicit density functionals, where the kinetic energy is written explicitly in terms of the density, and not in terms of orbitals, are much faster to compute. Unfortunately, the explicit density functionals in the literature had disappointing accuracy. This dissertation introduces several new approaches for orbital-free density functional methods. One can try to include information about the Pauli principle using the exchange hole. In the weighted density approximation (WDA), a model for the exchange hole is used to approximate the one-electron density matrix, which is then used to compute the kinetic energy. This thesis introduces a symmetric, normalized, weighted density approximation using the exchange hole of the uniform electron gas. Though the key results on kinetic energy are not accurate enough, an efficient algorithm is introduced which, with a more sophisticated hole model, might give better results. The effects of electron correlation on the kinetic energy can be modeled by moving beyond the one-electron distribution function (the electron density) to higherorder electron distributions (k-electron DFT). For example, one can model electron correlation directly using the pair electron density. In this thesis, we investigated two different functionals of the pair density, the Weizsäcker functional and the March-Santamaria functional. The Weizsäcker functional badly fails to describe the accurate kinetic energy due to the N-representability problem. The March-Santamaria functional is exact for a single Slater determinant, but fails to adequately model the effects of electron correlation on the kinetic energy. Finally, we established a relation between Fisher information and Weizsäcker kinetic energy functional. This allowed us to propose generalisations of the Weizsäcker kinetic energy density functional. It is hoped that the link between information theory and kinetic energy might provide a new approach to deriving improved kinetic energy functionals. <strong> Keywords: </strong><em>Kinetic energy functional, Density functional theory (DFT), von-Weizsäcker</em> <em> functional, March-Santamaria functional, Thomas-Fermi model, density matrix, Twopoint normalization, Pair-density functional theory (PDFT). </em></p> / Doctor of Science (PhD)