Le but de ce travail est d'examiner la capacité des fonctionnelles M05-2X, M05-2X+D3, PBE0, PBE0+D3, PBE, PBE+D3 et M11 avec ou sans inclusion de la correction de dispersion de Grimme (D3) pour la description précise et simultanée des complexes organométalliques de taille moyenne et leur utilisation dans l’étude de la structure d’équilibre, la stabilité, la spectroscopie et la liaison chimique (covalente, transfert de charge et Van der Waals (vdWs). Ceci a été fait par une comparaison directe des résultats obtenus par ces fonctionnelles avec ou sans inclusion de la correction de dispersion de Grimme (D3) et ceux issus des méthodes explicitement corrélées (R)CCSD(T)-F12 et (R)MP2-F12. Nous avons démontré que les fonctionnelles M05-2X+D3 et PBE0+D3 en connection avec la base 6-311++G(d,p) sont les fonctionnelles de choix. Ceci a été illustré à travers une étude systématique des complexes Zn+qIm (q=0, 1,2) qui jouent un rôle important en chimie, en biologie, en environnement et en industrie. Pour les complexes Zn+qIm (q=0, 1, 2), nous avons comparé les résultats obtenus aux niveaux M05-2X, M05-2X+D3, PBE0, PBE0+D3, PBE, PBE+D3, M11 et ceux issus des méthodes explicitement corrélées (R)CCSD(T)-F12 et (R)MP2-F12. A travers ces comparaisons, nous avons établi que la capacité et la fiabilité de la fonctionnelle M05-2X(+D3) pour la décrire précisément les interactions covalentes et non-covalentes entre Znq+ et Im car elle donne des résultats en excellent accord avec ceux issus des méthodes ab initio hautement corrélées. Les fonctionnelles PBE0 et M11 peuvent être aussi utilisées pour les applications.Par la suite, nous allons profiter de la haute performance des fonctionnelles M05-2X et PBE0 avec ou sans inclusion de la correction de dispersion de Grimme (D3) en connection avec la base 6-311++G(d,p) pour étudier la structure d’équilibre, la stabilité, la spectroscopie et la liaison chimique (covalente, transfert de charge et van der Waals (vdWs) des complexes Znq+Imn (q = 0, 1, 2 ; n = 1–4). Ce travail à l’échelle microscopique, est utile pour comprendre la structure et la liaison se produisant dans les sites actifs contenant du zinc dans des systèmes biologiques (e.g. protéines). De plus, nos résultats peuvent être utilisés pour la détermination des champs de force précis pour les métalloprotéines ou les ZIFs.Les structures de type zéolithe–imidazole (Zeolitic–Imidazolate Frameworks ou ZIFs) sont composées de molécules organiques (e.g. molécules imidazoles) liées entre elles par des ions métalliques bivalents M+2 (e.g. M2+ = Zn+2/Co+2). Ces composés présentent une structure topologique bien stabilisée avec une large diversité de structure. Ils présentent ainsi une forte porosité qui est potentiellement utilisé dans la capture et le stockage du CO2 et dans son piégeage sélectif.Ces quantités au niveau microscopique sont nécessaires pour déduire les propriétés macroscopiques et thermochimiques de ces composés avec une bonne précision après incorporation dans des simulations dynamiques / The main goal of this work is to examine the capabilities of M05-2X, M05-2X+D3, PBE0, PBE0+D3, PBE, PBE+D3 and M11 functionals with and without inclusion of D3 dispersion correction for the accurate description of medium sized organometallic compounds and therefore their use for the determination of study of the equilibrium structure, the stability, the spectroscopy and the chemical bonding (covalent, charge transfer and van der Waals) of Znq+Im (q = 0,1,2) complexes. This is done through close comparisons of the results obtained by the M05-2X, M05-2X+D3, PBE0, PBE0+D3, PBE, PBE+D3, M11 functionals with and without inclusion of D3 dispersion correction and those from the standard ((R)MP2 and (R)CCSD(T)) and explicitly correlated ab initio methods (R)CCSD(T)-F12 and (R)MP2-F12. Therefore, we definitely establish that M05-2X+D3 and PBE0+D3 in connection with the 6-311++G(d,p) basis set are the methods of choice for the accurate description of medium sized organometallic compounds. This is illustrated through a systematic study of Zn+qIm of (q=0, 1, 2) complexes which play crucial roles in chemical, biological and industrial domains. Through these comparisons, we show that the results obtained at the M05-2X, M05-2X+D3, PBE0, PBE0+D3, PBE, PBE+D3, M11 levels are in good agreement with those explicitly correlated (R)MP2-F12 and (R)CCSD(T)-F12 methods. Through these comparisons, our study establishes the ability and reliability of M05-2X(+D3) functional for the accurate description of covalent and noncovalent interactions between Znq+ and Im since it leads to close agreement with the large ab initio techniques. PBE0 and M11 may be used also for that purposes. Then, we used high performance M05-2X and PBE0 functionals with and without inclusion of D3 dispersion correction in connection along with the 6-311++G(d,p) basis set to study the equilibrium structure, the stability, the spectroscopy and the chemical bonding (covalent, charge transfer and van der Waals) of Znq+Imn (q = 0, 1, 2, n = 1−4) complexes. This work, at the microscopic level, is useful for understanding the structural and bonding occurring in naturally zinc-binding sites and to figure out the behavior of much more complex biological systems. This should help for designing new zinc-binding proteins and more generally new metal sites in known proteins or ZIFs. The structural backbone of ZIFs is constructed from tetrahedral units formed by one bivalent metal ion (M2+ = Zn2+/Co2+) and four imidazolate anions. Such compounds present a well-established structural topology with a large structural diversity. They exhibit a high porosity which is potentially used for gas storage and separation techniques.Such quantities at the microscopic level are needed to deduce the macroscopic and thermochemical properties of these compounds with good accuracy after incorporation into dynamical simulations

Bicycles are one of the most efficient way to travel within short-distance trips due to its relatively low maintenance and operation costs (Gao, Liu, & Feng, 2012). Besides to their efficiency, bicycles provide more flexibility for their parking and its ease of use. With the increasing transportation demand in major cities, transportation authorities will encourage to use the bicycle more. However, accommodating bicycles would require physical road geometry modifications such as introducing dedicated bicycle-lanes. Cycling appears to be a sustainable form of transportation across virous countries in Europe, as a result the authorities are planning and implementing upgrades to make the transportation system safer, convenient and sustainable which is necessary to encourage more people to use bicycles as a form of transportation. This thesis is a case study which examines current traffic conditions on a bus stop at Långholmsgatan in the city of Stockholm, Sweden and evaluates the effects of different designs for bicycles and buses. At this bus stop in Långholmsgatan, the bicycle lane is located to the right of the traffic road and to the left of the bus stop in the upstream direction. Buses need to cross the bicycle lane in order to arrive and departure the bus stop. Consequently, a conflict will also be created between bicycles and buses that are crossing the bicycle lane. In this thesis, an alternative design is evaluated in which buses and bicycles are separated from each other. However, this will result in a new conflict between bicycles and pedestrians. These two designs are evaluated in terms of travel time and delay and the analysis was done using micro-simulation software VISSIM. The study shows that the current design at the bus stop of Långholmsgatan should be preferred over the alternative design when considering travel time and delay for bicycles. If buses should be considered, the alternative design should be preferred over the current design.

With experimental realization, energy harvesting capabilities of chaotic microstructures were explored. Incident photons falling into chaotic trajectories resulted in energy buildup for certain frequencies. As a consequence, many fold enhancement in light trapping was observed. These ellipsoid like chaotic microstructures demonstrated 25% enhancement in light trapping at 450nm excitation and 15% enhancement at 550nm excitation. Optimization of these structures can drive novel chaos-assisted energy harvesting systems. In subsequent sections of the thesis, prospect of broadband light extraction from white light emitting diodes were investigated, which is an unchallenged but quintessential problem in solid-state lighting. Size dependent scattering allows microstructures to interact strongly with narrow-band light. If disorder is introduced in spread and sizes of microstructures, broadband light extraction is possible. A novel scheme with Voronoi tessellation to quantify disorder in physical systems was also introduced, and a link between voronoi disorder and state disorder of statistical mechanics was established. Overall, in this thesis some nascent concepts regarding disorder and chaos were investigated to efficiently manage electromagnetic waves in optoelectronic devices.

This thesis deals with the segmentation of microscopic images from plant sections. It describes the importance of the histogram for obtaining information from the image, and the utilization of the wavelet transformation for the preprocessing of the images. The thesis describes and categorizes different segmentation methods. In the thesis we use MATLAB for the validation of the presented theories and as the interface for creating a software model. The created software application automatically analyzes and evaluates microscopic images.

The aim of the paper is to introduce an optic microscope as well as microscopic photography producing. It further engages in sharpening issues and attaining a sharp image with extremely robust depth acuteness assuming using a series of images with different acuteness levels. The goal is to create a suitable algorithm to increase depth acuteness, to perform a visual processing of the series of images and to get one final image with high depth acuteness.

The target of this diploma thesis is to create and compare variants dealing with a complicated traffic situation in Brno-Komín. Two dynamic responsive signal-controlled junctions situated in close proximity constitute the researched area. The situation is complicated by the presence of a streetcar crossing. Conducted traffic surveys represent the first part of the thesis. Data supplied by a junction's administrator are then added to the survey results. All acquired data serve as background information for designing possible solutions. Most of the work is connected with a capacity analysis which is done according to valid regulations. A microscopic simulation is implemented to examine impacts of selected concepts. The presented concepts are then evaluated financially. Finally, an optimal variant for implementation is suggested.

This thesis presents the use of microscopic traffic simulation models to evaluate the effects of operational-level transportation projects such as ITS. A detailed framework outlining the construction and calibration of microscopic simulation models is provided, as well as the considerations that must be made when analyzing the outputs from these models. Two case studies are used to reinforce the concepts presented. In addition, these case studies give valuable insight for using the outlined approach under real-world conditions. The study indicates a promising future for the use of microsimulation models for the purpose of evaluating operational-level projects, as the theoretical framework of the models is sound, and the computational strategies used are feasible. There are, however, instances where simulation models do not presently model certain phenomena, or where simulation models are too computationally intensive. Comprehensive models that integrate microscopic simulation with land use planning and realistic predictions of human behavior, for instance, cannot practically be modeled in contemporary simulation packages. Other than these instances, the largest obstacles to using simulation packages were found to be the manpower required and the complexity of constructing a model. Continuing research efforts and increasing computer speeds are expected to resolve the former issues. Both of the latter concerns are alleviated by the approach presented herein. Within the approach framework detailed in this thesis, particular emphasis is given to the calibration aspects of constructing a microscopic simulation model. Like the simulation process as a whole, calibration is both an art and a science, and relies on sound engineering judgement rather than indiscriminate, formulaic processes. / Master of Science

Vehicles that today are searching for a place to stop impacts other vehicles in cities. It can also be seen that the number of vehicles that desire to conduct a pick-up or drop-off increases with an increased number of ride-hailing services. New technology routing advises for such vehicles could improve the overall performance of a traffic network. This thesis analyses therefore how a routing strategy, that incorporates curbside availability information, can impact the performance. To analyse the effects of how curbside availability information can impact a network, a microscopic traffic simulation model was constructed in PTV Vissim and two different routing strategies were developed and implemented in the model. One strategy that represents the scenario of today where vehicles searches the traffic network while attempting to make a stop at a pick-up and drop-off slot. The second strategy routes vehicles to a slot based on curbside availability information. This strategy directs vehicles to an available slot and therefore reduces the time a vehicle is cruising before a stop has been made. A simulation experiment was set-up to compare the strategies that were developed with different penetration rates of vehicles that desired to stop. The results shows that the average travel time can be reduced with up to 25.2\% when vehicles have information compared to the scenario with no information. Similar findings is identified for average delay per vehicle which is reduced with up to 49.0\% and average traveled distance decreased with up to 15.5\%. The results of this thesis needs however to be studied in a wider context in order to draw reliable conclusions. The thesis propose further investigations whether a strategy that incorporates availability information can be implemented in a real world scenario and further investigations whether an implementation of a strategy like this would be socioeconomic beneficial.

The recent technological advances in environmental monitoring coupled with the increasingly stringent effluent requirements being placed on waste treatment systems makes it vital to have a more complete understanding of how specific compounds in waste streams can impact wastewater treatment processes. Since activated sludge processes are recognized as one of the most often applied technologies in wastewater treatment, this study assesses the impacts of select toxic synthetic organic compounds (SOCs) on the activated sludge communities in two types of wastewater treatment reactors: a completely-mixed activated sludge reactor (CMAS) and a sequencing batch reactor (SBR). Commonly applied activated sludge monitoring parameters, such as solids analysis and substrate removal, are collected and correlated to the results of microscopic image analysis (IA) and direct gradient gel electrophoresis (DGGE) to monitor the response of the activated sludge communities to variations in operational conditions, including the incorporation of SOCs in the influent feed and varying the solids retention time. The results of this research indicate that the response of the activated community is highly dependent on the reactor configuration. The CMAS settling performance was more strongly correlated to the shape parameters, and the SBR settling performance was more strongly correlated to the size parameters, which is qualitatively supported by particle settling theory when considering that SBR flocs were found to be larger than the CMAS flocs. The SBR began to exhibit larger floc sizes and had a higher sludge volume index with the incorporation of SOCs, while the CMAS flocs became more spherical after SOCs were incorporated and exhibited more discrete settling. The molecular analysis results revealed that the community structure within the activated sludge system was transient in response to environmental variations. Banding patterns indicated that samples were more similar to other samples taken from the same reactor under the same operational conditions. Thus, as operational conditions were varied, sample banding patterns would also change, indicating transitions in the genetic composition, and ultimately the dominant species present, in response to environmental changes.

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