In this study, all possible mono, di and trinitro-substituted triazine compounds as potential candidates for high energy density materials (HEDMs) have been investigated by using quantum chemical treatment. Computational chemistry is a valuable tool for estimating the potential candidates for high energy density materials. Geometric features and electronic structures of these nitro-substituted triazines have been systematically studied using ab initio and density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p), cc-pVDZ. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that 2G derivative with the predicted densities of 1.9 g/cm3, detonation velocities of 9.43 km/s, and detonation pressures of 40.68 GPa may be novel potential candidates of high energy density materials (HEDMs). Moreover, thermal stabilities were investigated by calculating bond dissociation energies (BDE) at B3LYP/6-311G(d,p) level. Detailed molecular orbital (MO) investigation have been performed on these potential HEDMs.

Nucleation of dislocation loop at the crack tip in a material subjected to uniaxial loading is investigated. Analytical expression for the total energy of rectangular dislocation loop at the crack tip is found. Depencence of the nucleation energy barrier on dislocation loop shape and stress intensity factor at the crack tip is determined. It is established that the energetic barrier for nucleation of dislocation loop strongly depends on the stress intensity factor. Nucleation of dislocation loop is very sensitive to stress field modifiers (forest dislocations, precipitates, clusters of point defects, etc.) in the crack tip vicinity.

Results from models that describe frequency chirps of toroidal Alfvén eigenmode excited by energetic particles are presented here. This structure forms in TAE gap and may or may not chirp into the continuum. Initial work described the particle wave interaction in terms of a generic Hamiltonian for the particle wave interaction, whose spatial dependence was xed in time. In addition, we have developed an improved adiabatic TAE model that takes into account the spatial prole variation of the mode and the nite orbit excursion from the resonant ux surfaces, for a wide range of toroidal mode numbers. We have shown for the generic xed prole model that the results from the adiabatic model agree very well with simulation result except when the adiabatic condition breaks down due to the rapid variations of the wave amplitude and chirping frequency. We have been able to solve the adiabatic problem in the case when the spatial prole is allowed to vary in time, in accord with the structure of the response functions, as a function of frequency. All the models predict that up-chirping holes do not penetrate into the continuum. On the other hand clump structures, which down chirp in frequency may, depending on detailed parameters, penetrate the continuum. The systematic theory is more restrictive than the generic theory, for the conditions that enable clump to penetrate into the continuum. In addition, the systematic theory predicts an important nite drift orbit width eect, which eventually limits and suppresses a down-chirping response in the lower continuum. This interruption of the chirping occurs when the trapped particles make a transition from intersecting both resonant points of the continuum to just one resonant point. / text

Male reproductive success in many mammals depends on their ability to allocate sufficient energetic resources to mating competition. Such costs are particularly pronounced in species with high levels of sexual body dimorphism, intense polygyny and distinct breeding seasons. I tested the hypothesis that male reproductive effort incurs significant energetic costs in wild chimpanzees (Pan troglodytes), a species with moderate sexual dimorphism, promiscuous mating and lack of breeding seasonality. My field studies combined behavioral observations on male chimpanzee behavior with non-invasive sampling of urinary C-peptide (UCP). UCP is a biomarker of insulin production that indexes individual energy balance. This dissertation contributes to the understanding of UCP as an energy assay by (1) validating the application of UCP for assessing dietary quality in bonobos (Pan paniscus) at Kokolopori, DRC and (2) providing a detailed assessment of diurnal variation in UCP levels in relation to short-term changes in food intake in chimpanzees at Kanyawara, Kibale NP, Uganda. I used UCP measurements in conjunction with full-day focal observations of male chimpanzees to assess the energetic costs of male-male competition for status and mating opportunities. Data on feeding time and rates of aggression suggested that males experience a reduction in energy intake and an increase in energy expenditure when highly attractive parous females were in estrus. UCP data supported these conclusions because males had lower UCP levels on mating days, and rates of aggression were negatively associated with UCP levels. Mean daily party size was also associated with low UCP levels, controlling for the presence of estrous females. Habitat-wide availability of preferred fruits was positively associated with male rates of aggression suggesting that energy availability mediates male investment towards energetically costly competitive behaviors. Contrary to expectations males who were most successful in obtaining copulations (high-ranking males) did not suffer higher energetic costs than lower-ranking males during periods of mating competition. Costs or reproductive effort include both direct competition for matings and long-term competition over social status. Maintenance of social rank over long periods appears to be particularly important in this slow-reproducing, long-lived and nonseasonally breeding primate. / Human Evolutionary Biology

Šiuo magistriniu darbu mėginsiu išsiaiškinti mažosios hidroenegetikos vystimosi galimybes, palyginti jas su kitomis elektrinėmis, išsiaiškinti kokius upių resursus turi mūsų šalis, kokie yra gamtosauginiai reikalavimai hidroenergetikoje, generatoriai, kokie yra hidroelektrinės prijungimo prie tinklo variantai. / The theme of Master project of Electrical engineer is The investigation of potentiolity development of small hydro energetic. I think it is very important, because Lithuania is going to close Ignalina nuclear power station as it is required by the EU. Obviously, we are forced to find solution of energy shortage. One of the solutions are renewable energy sources. Lithuania has potential power in rivers and it has opportunity to expand of small hydro energetic. Byt we have to admit, that nowadays a small hydro energetic is not expanding as fast as it could. In my Master project of electical Engineer I show, how easy is to construct hydro power station, but hard to find a place, where station could be, to conect it with electricity networks for several reasons.

No description available.

No description available.

Conventional energetic materials which are based on monomolecular compounds such as trinitrotoluene (TNT) have relatively low volumetric energy density. The energy density can be significantly enhanced by the addition of metal particulates. Among all metals, aluminum is popular because of its high oxidation enthalpy, low cost, and relative safety. Micron-sized aluminum particles, which have relatively high ignition temperatures and burning times, have been most commonly employed. Ignition of micron-sized aluminum particles is typically achieved only upon melting of the oxide shell at 2350 K, thereby resulting in fairly high ignition delay. Novel approaches to reduce the ignition temperatures and burning times and enhance the energy content of the particle are necessary. Recently, there has been an enormous interest in nano-materials due to their unique physicochemical properties such as lower melting and ignition temperatures and shorter burning times. Favorably, tremendous developments in the synthesis technology of nano-materials have also been made in the recent past. Several metal-based energetic materials with nano-sized particles such as nano-thermites, nano-fluids, and metalized solid propellants are being actively studied. The “green” reactive mixture of nano-aluminum particles and water/ice mixture (ALICE) is being explored for various applications such as space and underwater propulsion, hydrogen generation, and fuel-cell technology. Strand burning experiments indicate that the burning rates of nano-aluminum and water mixtures surpass those of common energetic materials such as ammonium dinitramide (ADN), hydrazinium nitroformate (HNF), and cyclotetramethylene tetranitramine (HMX). Sufficient understanding of key physicochemical phenomena is, however, not present. Furthermore, the most critical parameters that dictate the burning rate have not been identified. A multi-zone theoretical framework is established to predict the burning properties and flame structure by solving conservation equations in each zone and enforcing the mass and energy continuities at the interfacial boundaries. An analytical expression for the burning rate is derived and physicochemical parameters that dictate the flame behavior are identified. An attempt is made to elucidate the rate-controlling combustion mechanism. The effect of bi-modal particle size distribution on the burning rate and flame structure are investigated. The results are compared with the experimental data and favorable agreement is achieved. The ignition and combustion characteristics of micron-sized aluminum particles can also be enhanced by replacing the inert alumina layer with favorable metallic coatings such as nickel. Experiments indicate that nickel-coated aluminum particles ignite at temperatures significantly lower than the melting point of the oxide film, 2350 K due to the presence of inter-metallic reactions. Nickel coating is also attractive for nano-sized aluminum particles due to its ability to maximize the active aluminum content. Understanding the thermo-chemical behavior of nickel-aluminum core-shell structured particles is of key importance to both propulsion and material synthesis applications. The current understanding is, however, far from complete. In the present study, molecular dynamics simulations are performed to investigate the melting behavior, diffusion characteristics, and inter-metallic reactions in nickel-coated nano-aluminum particles. Particular emphasis is on the effects of core size and shell thickness on all important phenomena. The properties of nickel-coated aluminum particles and aluminum-coated nickel particles are also compared. Considerable uncertainties pertaining to the ignition characteristics of nano-aluminum particles exist. Aluminum particles can spontaneously burn at room temperature, a phenomenon known as pyrophoricity. This is a major safety issue during particle synthesis, handling, and storage. The critical particle size below which nascent particles are pyrophoric is not well known. Energy balance analysis with accurate evaluation of material properties (including size dependent properties) is performed to estimate the critical particle size for nascent particles. The effect of oxide layer thickness on pyrophoricity of aluminum particles is studied. The ignition delay and ignition temperature of passivated aluminum particles are also calculated. Specific focus is placed on the effect of particle size. An attempt is made to explain the weak dependence of the ignition delay on particle size at nano-scales.

This thesis proposes methods and solutions to improve the choice and the optimal use of renewable energies in buildings. The heating load assessment is transformed into a control problem where the regulator calculates the optimal heating load of the building. The proposed regulator for this aim is Model Predictive Programming (MPP), which is obtained by modifying Model Predictive Control (MPC). The required information by MPP is a low order building model and data records of the local weather. Therefore, we propose a modelling method in which the detailed model of the building is projected on a reduced order model having its structure obtained from physical knowledge. For the control of the multi source system, we proposed a Building Energy Management System (BEMS) which is divided in two parts: the first for the building temperature control and the second for the source control. For building thermal control we utilize MPC, for which we propose a new cost function because the classical one does not minimize the energy consumption. The proposed cost function permits to maintain the thermal comfort with minimal energy consumption. We formulate this function such that it can be optimized by using Linear Programming (LP) algorithm. To be able to use LP we give a solution to linearization of the building model based on the physical knowledge, which permits to use the model on the entire operating range. For the source control, we propose a solution which takes into account the command given by MPC in order to use the energy resources more effectively. The proposed control system is evaluated and compared with two PID based BEMS, against comfort and energetic criteria. The evaluation is performed in emulation on a reference detached house. The obtained results show that the proposed control system always maintains the thermal comfort in the building, reduces the energy consumption and the wear and tear of the hydraulic and heat pumps from the heating system.

<p>X-ray computed tomography (CT) is a non-destructive medical imaging technique for assessing the cross-sectional images of an object in terms of attenuation. As it is designed based on the physical processes involved in the x-ray and matter interactions, faithfully modeling the physics in the reconstruction procedure can yield accurate attenuation distribution of the scanned object. Otherwise, unrealistic physical assumptions can result in unwanted artifacts in reconstructed images. For example, the current reconstruction algorithms assume the photons emitted by the x-ray source are mono-energetic. This oversimplified physical model neglects the poly-energetic properties of the x-ray source and the nonlinear attenuations of the scanned materials, and results in the well-known beam-hardening artifacts (BHAs). The purpose of this work was to incorporate the poly-energetic nature of the x-ray spectrum and then to eliminate BHAs. By accomplishing this, I can improve the image quality, enable the quantitative reconstruction ability of the single-spectrum CT scanner, and potentially reduce unnecessary radiation dose to patients.</p><p>In this thesis, in order to obtain accurate spectrum for poly-energetic reconstruction, I first presented a novel spectral estimation technique, with which spectra across a large range of angular trajectories of the imaging field of view can be estimated with a single phantom and a single axial acquisition. The experimental results with a 16 cm diameter cylindrical phantom (composition: ultra-high-molecular-weight polyethylene [UHMWPE]) on a clinical scanner showed that the averaged absolute mean energy differences and the normalized root mean square differences with respect to the actual spectra across kVp settings (i.e., 80, 100, 120, 140) and angular trajectories were less than 0.61 keV and 3.41%, respectively</p><p>With the previous estimation of the x-ray spectra, three poly-energetic reconstruction algorithms are proposed for different clinical applications. The first algorithm (i.e., poly-energetic iterative FBP [piFBP]) can be applied to routine clinical CT exams, as the spectra of the x-ray source and the nonlinear attenuations of diverse body tissues and metal implant materials are incorporated to eliminate BHAs and to reduce metal artifacts. The simulation results showed that the variation range of the relative errors of various tissues across different phantom sizes (i.e., 16, 24, 32, and 40 cm in diameter) and kVp settings (80, 100, 120, 140) were reduced from [-7.5%, 17.5%] for conventional FBP to [-0.1%, 0.1%] for piFBP, while the noise was maintained at the same low level (about [0.3%, 1.7%]).</p><p>When iodinated contrast agents are involved and patient motions are not readily correctable (e.g., in myocardial perfusion exam), a second algorithm (i.e., poly-energetic simultaneous algebraic reconstruction technique [pSART]) can be applied to eliminate BHAs and to quantitatively determine the iodine concentrations of blood-iodine mixtures with our new technique. The phantom experiment on a clinical CT scanner indicated that the maximum absolute relative error across material inserts was reduced from 4.1% for conventional simultaneous algebraic reconstruction technique [SART] to 0.4% for pSART.</p><p>Extending the work beyond minimizing BHAs, if patient motions are correctable or negligible, a third algorithm (i.e., poly-energetic dynamic perfusion algorithm [pDP]) is developed to retrieve iodine maps of any iodine-tissue mixtures in any perfusion exams, such as breast, lung, or brain perfusion exams. The quantitative results of the simulations with a dynamic anthropomorphic thorax phantom indicated that the maximum error of iodine concentrations can be reduced from 1.1 mg/cc for conventional FBP to less than 0.1 mg/cc for pDP.</p><p>Two invention disclosure forms based on the work presented in this thesis have been submitted to Office of Licensing & Ventures of Duke University.</p> / Dissertation