Interdigitating organic bilayers direct the short interlayer spacing in hybrid organic–inorganic layered vanadium oxide nanostructures

Layered metal oxides provide a single-step route to sheathed superlattices of atomic layers of a variety of inorganic materials, where the interlayer spacing and overall layered structure forms the most critical feature in the nanomaterials’ growth and application in electronics, health, and energy storage. We use a combination of computer simulations and experiments to describe the atomic-scale structure, dynamics and energetics of alkanethiol-intercalated layered vanadium oxide-based nanostructures. Molecular dynamics (MD) simulations identify the unusual substrate-constrained packing of the alkanethiol surfactant chains along each V2O5 (010) face that combines with extensive interdigitation between chains on opposing faces to maximize three-dimensional packing in the interlayer regions. The findings are supported by high resolution electron microscopy analyses of synthesized alkanethiol-intercalated vanadium oxide nanostructures, and the preference for this new interdigitated model is clarified using a large set of MD simulations. This dependency stresses the importance of organic–inorganic interactions in layered material systems, the control of which is central to technological applications of flexible hybrid nanomaterials.

New Bivariate Lifetime Distributions Based on Bath-Tub Shaped Failure Rate

A class of lifetime distributions which has received considerable attention in modelling and analysis of lifetime data is the class of lifetime distributions with bath-tub shaped failure rate functions because of their extensive applications. The purpose of this thesis was to introduce a new class of bivariate lifetime distributions with bath-tub shaped failure rates (BTFRFs). In this research, first we reviewed univariate lifetime distributions with bath-tub shaped failure rates, and several multivariate extensions of a univariate failure rate function. Then we introduced a new class of bivariate distributions with bath-tub shaped failure rates (hazard gradients). Specifically, the new class of bivariate lifetime distributions were developed using the method of Morgenstern’s method of defining bivariate class of distributions with given marginals. The computer simulations and numerical computations were used to investigate the properties of these distributions.

Digital geometric-sequence control technique for bidirectional dual active bridge DC-DC converters used in future electric vehicles

Bidirectional DC-DC converters are widely used in different applications such as energy storage systems, Electric Vehicles (EVs), UPS, etc. In particular, future EVs require bidirectional power flow in order to integrate energy storage units into smart grids. These bidirectional power converters provide Grid to Vehicle (V2G)/ Vehicle to Grid (G2V) power flow capability for future EVs. Generally, there are two control loops used for bidirectional DC-DC converters: The inner current loop and The outer loop. The control of DAB converters used in EVs are proved to be challenging due to the wide range of operating conditions and non-linear behavior of the converter. In this thesis, the precise mathematical model of the converter is derived and non-linear control schemes are proposed for the control system of bidirectional DC-DC converters based on the derived model. The proposed inner current control technique is developed based on a novel Geometric-Sequence Control (GSC) approach. The proposed control technique offers significantly improved performance as compared to one for conventional control approaches. The proposed technique utilizes a simple control algorithm which saves on the computational resources. Therefore, it has higher reliability, which is essential in this application. Although, the proposed control technique is based on the mathematical model of the converter, its robustness against parameter uncertainties is proven. Three different control modes for charging the traction batteries in EVs are investigated in this thesis: the voltage mode control, the current mode control, and the power mode control. The outer loop control is determined by each of the three control modes. The structure of the outer control loop provides the current reference for the inner current loop. Comprehensive computer simulations have been conducted in order to evaluate the performance of the proposed control methods. In addition, the proposed control have been verified on a 3.3 kW experimental prototype. Simulation and experimental results show the superior performance of the proposed control techniques over the conventional ones.

Using phase-space localized basis functions to obtain vibrational energies of molecules

For decades scientists have attempted to use ideas of classical mechanics to choose basis functions for calculating spectra. The hope is that a classically-motivated basis set will be small because it covers only the dynamically important part of phase space. One popular idea is to use phase space localized (PSL) basis functions. This thesis improves on previous efforts to use PSL functions and examines the usefulness of these improvements. Because the overlap matrix, in the matrix eigenvalue problem obtained by using PSL functions with the variational method, is not an identity, it is costly to use iterative methods to solve the matrix eigenvalue problem. We show that it is possible to circumvent the orthogonality (overlap) problem and use iterative eigensolvers. We also present an altered method of calculating the matrix elements that improves the performance of the PSL basis functions, and also a new method which more efficiently chooses which PSL functions to include. These improvements are applied to a variety of single well molecules. We conclude that for single minimum molecules, the PSL functions are inferior to other basis functions. However, the ideas developed here can be applied to other types of basis functions, and PSL functions may be useful for multi-well systems.

Impact of selection and demography on the diffusion of lactase persistence.

The lactase enzyme allows lactose digestion in fresh milk. Its activity strongly decreases after the weaning phase in most humans, but persists at a high frequency in Europe and some nomadic populations. Two hypotheses are usually proposed to explain the particular distribution of the lactase persistence phenotype. The gene-culture coevolution hypothesis supposes a nutritional advantage of lactose digestion in pastoral populations. The calcium assimilation hypothesis suggests that carriers of the lactase persistence allele(s) (LCT*P) are favoured in high-latitude regions, where sunshine is insufficient to allow accurate vitamin-D synthesis. In this work, we test the validity of these two hypotheses on a large worldwide dataset of lactase persistence frequencies by using several complementary approaches. Methodology We first analyse the distribution of lactase persistence in various continents in relation to geographic variation, pastoralism levels, and the genetic patterns observed for other independent polymorphisms. Then we use computer simulations and a large database of archaeological dates for the introduction of domestication to explore the evolution of these frequencies in Europe according to different demographic scenarios and selection intensities. Conclusions Our results show that gene-culture coevolution is a likely hypothesis in Africa as high LCT*P frequencies are preferentially found in pastoral populations. In Europe, we show that population history played an important role in the diffusion of lactase persistence over the continent. Moreover, selection pressure on lactase persistence has been very high in the North-western part of the continent, by contrast to the South-eastern part where genetic drift alone can explain the observed frequencies. This selection pressure increasing with latitude is highly compatible with the calcium assimilation hypothesis while the gene-culture coevolution hypothesis cannot be ruled out if a positively selected lactase gene was carried at the front of the expansion wave during the Neolithic transition in Europe.

Internal cooling in rotational molding-A review

Rotational molding suffers from a relatively long cycle time, which hampers more widespread growth of the process. During each cycle, both the polymer and mold must be heated from room temperature to above polymer melting temperature and subsequently cooled to room temperature. The cooling time in this process is relatively long due to the poor thermal conductivity of plastics. Although rapid external cooling is possible, internal cooling rates are the major limitation. This causes the process to be uneconomical for large production runs of small parts. Various researchers have strived to minimize cycle times by applying various internal cooling procedures. This article presents a review of these methods, including computer simulations and practical investigations published to date. The effects of cooling rate on the morphology, shrinkage, warpage, and impact properties of rotationally molded polyolefins are also highlighted. In general, rapid and symmetrical cooling across the mold results in smaller spherulite size, increased mechanical properties and less potential warpage or distortion in moldings. POLYM. ENG. SCI., 2011. ©2011 Society of Plastics Engineers.

Shapes and Dynamics of Blood Cells in Poiseuille and Shear Flows

The dynamics, shape, deformation, and orientation of red blood cells in microcirculation affect the rheology, flow resistance and transport properties of whole blood. This leads to important correlations of cellular and continuum scales. Furthermore, the dynamics of RBCs subject to different flow conditions and vessel geometries is relevant for both fundamental research and biomedical applications (e.g drug delivery). In this thesis, the behaviour of RBCs is investigated for different flow conditions via computer simulations. We use a combination of two mesoscopic particle-based simulation techniques, dissipative particle dynamics and smoothed dissipative particle dynamics. We focus on the microcapillary scale of several μm. At this scale, blood cannot be considered at the continuum but has to be studied at the cellular level. The connection between cellular motion and overall blood rheology will be investigated. Red blood cells are modelled as viscoelastic objects interacting hydrodynamically with a viscous fluid environment. The properties of the membrane, such as resistance against bending or shearing, are set to correspond to experimental values. Furthermore, thermal fluctuations are considered via random forces. Analyses corresponding to light scattering measurements are performed in order to compare to experiments and suggest for which situations this method is suitable. Static light scattering by red blood cells characterises their shape and allows comparison to objects such as spheres or cylinders, whose scattering signals have analytical solutions, in contrast to those of red blood cells. Dynamic light scattering by red blood cells is studied concerning its suitability to detect and analyse motion, deformation and membrane fluctuations. Dynamic light scattering analysis is performed for both diffusing and flowing cells. We find that scattering signals depend on various cell properties, thus allowing to distinguish different cells. The scattering of diffusing cells allows to draw conclusions on their bending rigidity via the effective diffusion coefficient. The scattering of flowing cells allows to draw conclusions on the shear rate via the scattering amplitude correlation. In flow, a RBC shows different shapes and dynamic states, depending on conditions such as confinement, physiological/pathological state and cell age. Here, two essential flow conditions are studied: simple shear flow and tube flow. Simple shear flow as a basic flow condition is part of any more complex flow. The velocity profile is linear and shear stress is homogeneous. In simple shear flow, we find a sequence of different cell shapes by increasing the shear rate. With increasing shear rate, we find rolling cells with cup shapes, trilobe shapes and quadrulobe shapes. This agrees with recent experiments. Furthermore, the impact of the initial orientation on the dynamics is studied. To study crowding and collective effects, systems with higher haematocrit are set up. Tube flow is an idealised model for the flow through cylindric microvessels. Without cell, a parabolic flow profile prevails. A single red blood cell is placed into the tube and subject to a Poiseuille profile. In tube flow, we find different cell shapes and dynamics depending on confinement, shear rate and cell properties. For strong confinements and high shear rates, we find parachute-like shapes. Although not perfectly symmetric, they are adjusted to the flow profile and maintain a stationary shape and orientation. For weak confinements and low shear rates, we find tumbling slippers that rotate and moderately change their shape. For weak confinements and high shear rates, we find tank-treading slippers that oscillate in a limited range of inclination angles and strongly change their shape. For the lowest shear rates, we find cells performing a snaking motion. Due to cell properties and resultant deformations, all shapes differ from hitherto descriptions, such as steady tank-treading or symmetric parachutes. We introduce phase diagrams to identify flow regimes for the different shapes and dynamics. Changing cell properties, the regime borders in the phase diagrams change. In both flow types, both the viscosity contrast and the choice of stress-free shape are important. For in vitro experiments, the solvent viscosity has often been higher than the cytosol viscosity, leading to a different pattern of dynamics, such as steady tank-treading. The stress-free state of a RBC, which is the state at zero shear stress, is still controversial, and computer simulations enable direct comparisons of possible candidates in equivalent flow conditions.

A influência de decisões arquitetônicas na eficiência energética do Campus vol. 1/UFRN

Building design is an effective way to achieve HVAC energy consumption reduction. However, this potentiality is often neglected by architects due to the lack of references to support design decisions. This works intends to propose architectural design guidelines for energy efficiency and thermal performance of Campus/UFRN buildings. These guidelines are based on computer simulations results using the software DesignBuilder. The definition of simulation models has begun with envelope variables, partially done after a field study of thirteen buildings at UFRN/Campus. This field study indicated some basic envelope patterns that were applied in simulation models. Occupation variables were identified with temperature and energy consumption monitoring procedures and a verification of illumination and equipment power, both developed at the Campus/UFRN administration building. Three simulation models were proposed according to different design phases and decisions. The first model represents early design decisions, simulating the combination of different types of geometry with three levels of envelope thermal performance. The second model, still as a part of early design phase, analyses thermal changes between circulation halls lateral and central and office rooms, as well as the heat fluxes and monthly temperatures in each circulation hall. The third model analyses the influence of middle-design and detail design decisions on energy consumption and thermal performance. In this model, different solutions of roofs, shading devices, walls and external colors were simulated. The results of all simulation models suggest a high influence of thermal loads due to the incidence of solar radiation on windows and surfaces, which highlights the importance of window shading devices, office room orientation and absorptance of roof and walls surfaces

Interface entre arquitetura bioclimática e decisões projetuais

This research has as its object study focus bioclimatic in architecture and its conection with projects decisions, on what regards to environmental comfort for single-family dwelling. From the analysis of five architectural projects inserted in Natal/RN, warm-moist weather, this research gather informations regarding architectural features guided by shape and space arrengement, which embody important elements for the project design development. Computer simulations assisted as foundation to verify the efficiency grade for these projects strategies from shading analysis. Related strategies for the demands of natural ventilation circulation and thermal mass for refrigeration were analysed as well. Results show that there is an hierarchizing of priorities for the decisions made when it comes to shape and space disposition variables, as well as the way these variables will consider the bioclimatic demands. The analysis, even, show that there is no single way to respond to specific bioclimatic demands, as it points out the value of examination of the projectual solutions throughtout the conception process, in order to achieve an efficient project performance for the envimonment comfort

Análise de métodos para aplicação de ventilação natural em projetos de edificações em Natal-RN

Natural ventilation is an efficient bioclimatic strategy, one that provides thermal comfort, healthful and cooling to the edification. However, the disregard for quality environment, the uncertainties involved in the phenomenon and the popularization of artificial climate systems are held as an excuse for those who neglect the benefits of passive cooling. The unfamiliarity with the concept may be lessened if ventilation is observed in every step of the project, especially in the initial phase in which decisions bear a great impact in the construction process. The tools available in order to quantify the impact of projected decisions consist basically of the renovation rate calculations or computer simulations of fluids, commonly dubbed CFD, which stands for Computational Fluid Dynamics , both somewhat apart from the project s execution and unable to adapt for use in parametric studies. Thus, we chose to verify, through computer simulation, the representativeness of the results with a method of simplified air reconditioning rate calculation, as well as making it more compatible with the questions relevant to the first phases of the project s process. The case object consists of a model resulting from the recommendations of the Código de Obras de Natal/ RN, customized according to the NBR 15220. The study has shown the complexity in aggregating a CFD tool to the process and the need for a method capable of generating data at the compatible rate to the flow of ideas and are discarded during the project s development. At the end of our study, we discuss the necessary concessions for the realization of simulations, the applicability and the limitations of both the tools used and the method adopted, as well as the representativeness of the results obtained

Utilização de um aplicativo de simulação computacional na avaliação de desempenho térmico de protótipo de habitação de interesse social (his)

This Masters Degree dissertation seeks to make a comparative study of internal air temperature data, simulated through the thermal computer application DesignBuilder 1.2, and data registered in loco through HOBO® Temp Data Logger, in a Social Housing Prototype (HIS), located at the Central Campus of the Federal University of Rio Grande do Norte UFRN. The prototype was designed and built seeking strategies of thermal comfort recommended for the local climate where the study was carried out, and built with panels of cellular concrete by Construtora DoisA, a collaborator of research project REPESC Rede de Pesquisa em Eficiência Energética de Sistemas Construtivos (Research Network on Energy Efficiency of Construction Systems), an integral part of Habitare program. The methodology employed carefully examined the problem, reviewed the bibliography, analyzing the major aspects related to computer simulations for thermal performance of buildings, such as climate characterization of the region under study and users thermal comfort demands. The DesignBuilder 1.2 computer application was used as a simulation tool, and theoretical alterations were carried out in the prototype, then they were compared with the parameters of thermal comfort adopted, based on the area s current technical literature. Analyses of the comparative studies were performed through graphical outputs for a better understanding of air temperature amplitudes and thermal comfort conditions. The data used for the characterization of external air temperature were obtained from the Test Reference Year (TRY), defined for the study area (Natal-RN). Thus the author also performed comparative studies for TRY data registered in the years 2006, 2007 and 2008, at weather station Davis Precision Station, located at the Instituto Nacional de Pesquisas Espaciais INPE-CRN (National Institute of Space Research), in a neighboring area of UFRN s Central Campus. The conclusions observed from the comparative studies performed among computer simulations, and the local records obtained from the studied prototype, point out that the simulations performed in naturally ventilated buildings is quite a complex task, due to the applications limitations, mainly owed to the complexity of air flow phenomena, the influence of comfort conditions in the surrounding areas and climate records. Lastly, regarding the use of the application DesignBuilder 1.2 in the present study, one may conclude that it is a good tool for computer simulations. However, it needs some adjustments to improve reliability in its use. There is a need for continued research, considering the dedication of users to the prototype, as well as the thermal charges of the equipment, in order to check sensitivity

Por uma moradia termicamente confortável: proposta de habitação de interesse social com ênfase no conforto térmico

This research covers the topic of social housing and its relation to thermal comfort, so applied to an architectural and urban intervention in land situated in central urban area of Macaíba/RN, Brazil. Reflecting on the role of design and use of alternative building materials in the search for better performance is one of its main goals. The hypothesis is that by changing design parameters and choice of materials, it is possible to achieve better thermal performance results. Thus, we performed computer simulations of thermal performance and natural ventilation using computational fluid dynamics or CFD (Computational Fluid Dynamics). The presentation of the thermal simulation followed the methodology proposed in the dissertation Negreiros (2010), which aims to find the percentage of the amount of hours of comfort obtained throughout the year, while data analysis was made of natural ventilation from images generated by the images extracted from the CFD. From model building designed, was fitted an analytical framework that results in a comparison between three different proposals for dwellings housing model, which is evaluated the question of the thermal performance of buildings, and also deals with the spatial variables design, construction materials and costs. It is concluded that the final report confirmed the general hypotheses set at the start of the study, it was possible to quantify the results and identify the importance of design and construction materials are equivalent, and that, if combined, lead to gains in thermal performance potential.

Is Experts' Knowledge Modular?

This paper explores, both with empirical data and with computer simulations, the extent to which modularity characterises experts' knowledge. We discuss a replication of Chase and Simon's (1973) classic method of identifying 'chunks', i.e., perceptual patterns stored in memory and used as units. This method uses data about the placement of pairs of items in a memory task and consists of comparing latencies between these items and the number and type of relations they share. We then compare the human data with simulations carried out with CHREST, a computer model of perception and memory. We show that the model, based upon the acquisition of a large number of chunks, accounts for the human data well. This is taken as evidence that human knowledge is organised in a modular fashion.

High-resolution image reconstruction from multiple low-resolution images.

In this paper, we demonstrate a digital signal processing (DSP) algorithm for improving spatial resolution of images captured by CMOS cameras. The basic approach is to reconstruct a high resolution (HR) image from a shift-related low resolution (LR) image sequence. The aliasing relationship of Fourier transforms between discrete and continuous images in the frequency domain is used for mapping LR images to a HR image. The method of projection onto convex sets (POCS) is applied to trace the best estimate of pixel matching from the LR images to the reconstructed HR image. Computer simulations and preliminary experimental results have shown that the algorithm works effectively on the application of post-image-captured processing for CMOS cameras. It can also be applied to HR digital image reconstruction, where shift information of the LR image sequence is known.

Performance assessment of a vertical axis turbine in a marine current flume tank and CFD modelling

As advances in numerical modelling techniques support the increased confidence in predictions from computer simulations, the need remains to have experimental verification built into the design process. This paper outlines the experimental investigation carried out on a shielded vertical axis turbine in a marine environment. The experiments consist of performance measurements and the use of particle image velocimetry on a small scale device in a marine current flume. The results demonstrate that the performance of the device can be modelled numerically; in particular, the results show that the numerical model used can correctly predict the increase in performance with Reynolds number.