The correlation of structure and electronic properties near the surface of transition metal oxides

The strong couplings between different degrees of freedom are believed to be responsible for novel and complex phenomena discovered in transition metal oxides (TMOs). The physical complexity is directly responsible for their tunability. Creating surfaces/interfaces add an additional ' man-made' twist, approaching the quantum phenomena of correlated materials. ^ The dissertation focused on the structural and electronic properties in proximity of surface of three prototype TMO compounds by using three complementary techniques: scanning tunneling microscopy, angle-resolved photoelectron spectroscopy and low energy electron diffraction, particularly emphasized the effects of broken symmetry and imperfections like defects on the coupling between charge and lattice degrees of freedom. ^ Ca1.5Sr0.5RuO4 is a layered ruthenate with square lattice and at the boundary of magnetic/orbital instability in Ca2-xSrxRuO4. That the substitution of Sr 2+ with Ca2+ causing RuO6 rotation narrows the dxy band width and changes the Fermi surface topology. Particularly, the γ(dxy) Fermi surface sheet exhibited hole-like in Ca1.5Sr0.5RuO4 in contrast to electron-like in Sr2RuO4, showing a strong charge-lattice coupling. ^ Na0.75CoO2 is a layered cobaltite with triangular lattice exhibiting extraordinary thermoelectric properties. The well-ordered CoO2-terminated surface with random Na distribution was observed. However, lattice constants of the surface are smaller than that in bulk. The surface density of states (DOS) showed strong temperature dependence. Especially, an unusual shift of the minimum DOS occurs below 230 K, clearly indicating a local charging effect on the surface. ^ Cd2Re2O7 is the first known pyrochlore oxide superconductor (Tc ∼ 1K). It exhibited an unusual second-order phase transition occurring at TS1 = 200 K and a controversial first-order transition at TS2 = 120 K. While bulk properties display large anomalies at TS1 but rather subtle and sample-dependent changes at TS2, the surface DOS near the EF show no change at T s1 but a substantial increase below TS2---a complete reversal as the signature for the transitions. We argued that crystal imperfections, mainly defects, which were considerably enhanced at the surface, resulted in the transition at TS2. ^

Weak electron scattering for the 3He-3H transition and the weak nuclear form factors

We calculate the differential cross section for weak electron scattering reaction, e + 3He-' 3H + ve, for energies from 100 MeV to 6 GeV as a function of outgoing nucleus angle from 0 to n/2 radians. We find that the differential cross section at low [q2] increases with electron energy from 0.1 GeV to 6.0 GeV, such that the peak value at 6.0 GeV is approximately 3.2 x 10-40 cm 2 / ster, a factor of 10 larger than the peak value at 0.1 GeV. We also find that the width of the peak falls very rapidly with increasing electron energy. At high [q2] we find that the differential cross section falls by approximately three orders of magnitude making experimental observation at this time unlikely. The contributions of the individual form factors are obtained for electron energies of 0.5GeV and 2.0 GeV. It is found that at low [q2] the form factors, FA(q2) and Fv(q2), make contributions of similar size to the differential cross section and might be simultaneously determined , but for the case of FM(q2) we find that the contribution is too small to determine. It is also found that at large [q2] values, the contribution of FM(q2) is substantially enhanced , but that the cross section is probably too small to enable a direct determination of FM(q2).

Structural Characterization of Metal Hydrides for Energy Applications

Hydrogen can be an unlimited source of clean energy for future because of its very high energy density compared to the conventional fuels like gasoline. An efficient and safer way of storing hydrogen is in metals and alloys as hydrides. Light metal hydrides, alanates and borohydrides have very good hydrogen storage capacity, but high operation temperatures hinder their application. Improvement of thermodynamic properties of these hydrides is important for their commercial use as a source of energy. Application of pressure on materials can have influence on their properties favoring hydrogen storage. Hydrogen desorption in many complex hydrides occurs above the transition temperature. Therefore, it is important to study the physical properties of the hydride compounds at ambient and high pressure and/or high temperature conditions, which can assist in the design of suitable storage materials with desired thermodynamic properties. ^ The high pressure-temperature phase diagram, thermal expansion and compressibility have only been evaluated for a limited number of hydrides so far. This situation serves as a main motivation for studying such properties of a number of technologically important hydrides. Focus of this dissertation was on X-ray diffraction and Raman spectroscopy studies of Mg2FeH6, Ca(BH4) 2, Mg(BH4)2, NaBH4, NaAlH4, LiAlH4, LiNH2BH3 and mixture of MgH 2 with AlH3 or Si, at different conditions of pressure and temperature, to obtain their bulk modulus and thermal expansion coefficient. These data are potential source of information regarding inter-atomic forces and also serve as a basis for developing theoretical models. Some high pressure phases were identified for the complex hydrides in this study which may have better hydrogen storage properties than the ambient phase. The results showed that the highly compressible B-H or Al-H bonds and the associated bond disordering under pressure is responsible for phase transitions observed in brorohydrides or alanates. Complex hydrides exhibited very high compressibility suggesting possibility to destabilize them with pressure. With high capacity and favorable thermodynamics, complex hydrides are suitable for reversible storage. Further studies are required to overcome the kinetic barriers in complex hydrides by catalytic addition. A comparative study of the hydride properties with that of the constituting metal, and their inter relationships were carried out with many interesting features.^

Ab initio quantum chemical studies on neutral-radical reactions of ethynyl (C2H) and cyano (CN) with unsaturated hydrocarbons

An Ab Initio/RRKM study of the reaction mechanism and product branching ratios of neutral-radical ethynyl (C2H) and cyano (CN) radical species with unsaturated hydrocarbons is performed. The reactions studied apply to cold conditions such as planetary atmospheres including Titan, the Interstellar Medium (ISM), icy bodies and molecular clouds. The reactions of C2H and CN additions to gaseous unsaturated hydrocarbons are an active area of study. NASA's Cassini/Huygens mission found a high concentration of C2H and CN from photolysis of ethyne (C2H2) and hydrogen cyanide (HCN), respectively, in the organic haze layers of the atmosphere of Titan. The reactions involved in the atmospheric chemistry of Titan lead to a vast array of larger, more complex intermediates and products and may also serve as a chemical model of Earth's primordial atmospheric conditions. The C2H and CN additions are rapid and exothermic, and often occur barrierlessly to various carbon sites of unsaturated hydrocarbons. The reaction mechanism is proposed on the basis of the resulting potential energy surface (PES) that includes all the possible intermediates and transition states that can occur, and all the products that lie on the surface. The B3LYP/6-311g(d,p) level of theory is employed to determine optimized electronic structures, moments of inertia, vibrational frequencies, and zero-point energy. They are followed by single point higher-level CCSD(T)/cc-vtz calculations, including extrapolations to complete basis sets (CBS) of the reactants and products. A microcanonical RRKM study predicts single-collision (zero-pressure limit) rate constants of all reaction paths on the potential energy surface, which is then used to compute the branching ratios of the products that result. These theoretical calculations are conducted either jointly or in parallel to experimental work to elucidate the chemical composition of Titan's atmosphere, the ISM, and cold celestial bodies.<.

Development of physics-based models and design optimization of power electronic conversion systems

The main objective for physics based modeling of the power converter components is to design the whole converter with respect to physical and operational constraints. Therefore, all the elements and components of the energy conversion system are modeled numerically and combined together to achieve the whole system behavioral model. Previously proposed high frequency (HF) models of power converters are based on circuit models that are only related to the parasitic inner parameters of the power devices and the connections between the components. This dissertation aims to obtain appropriate physics-based models for power conversion systems, which not only can represent the steady state behavior of the components, but also can predict their high frequency characteristics. The developed physics-based model would represent the physical device with a high level of accuracy in predicting its operating condition. The proposed physics-based model enables us to accurately develop components such as; effective EMI filters, switching algorithms and circuit topologies [7]. One of the applications of the developed modeling technique is design of new sets of topologies for high-frequency, high efficiency converters for variable speed drives. The main advantage of the modeling method, presented in this dissertation, is the practical design of an inverter for high power applications with the ability to overcome the blocking voltage limitations of available power semiconductor devices. Another advantage is selection of the best matching topology with inherent reduction of switching losses which can be utilized to improve the overall efficiency. The physics-based modeling approach, in this dissertation, makes it possible to design any power electronic conversion system to meet electromagnetic standards and design constraints. This includes physical characteristics such as; decreasing the size and weight of the package, optimized interactions with the neighboring components and higher power density. In addition, the electromagnetic behaviors and signatures can be evaluated including the study of conducted and radiated EMI interactions in addition to the design of attenuation measures and enclosures.

The impact of dieting status and restraint on post-exercise energy intake in overweight females

This study investigated the impact of an acute bout of physical activity on postexercise energy intake (PE-EI) in overweight females who were dieting with high restraint (D-HR) and non-dieting with either high restraint (ND-HR) or low restraint (ND-LR). PE-EI at lunch and 12-hours after was compared on the exercise (E) and a nonexercise (NE) day. There was a significant interaction (F (2,33)= 4.12, p = 0.025) of dieting/restraint status and condition (E vs. NE day) on the 12-hour El. The D-HR ate 519 ± 596 kcal more on the E than on the NE day; while the ND-HR ate 177 ± 392 kcal less on the E than on the NE day. The results of this study demonstrate that the impact of exercise on PE-EI is determined by both a physiological and psychological response. Dieting status, dietary restraint, level of disinhibition and cognitive factors may influence PE-EI and weight.

A software tool that generates symbolic model verifier (SMV) input language from a predicate transition net

The purpose of this research was to apply model checking by using a symbolic model checker on Predicate Transition Nets (PrT Nets). A PrT Net is a formal model of information flow which allows system properties to be modeled and analyzed. The aim of this thesis was to use the modeling and analysis power of PrT nets to provide a mechanism for the system model to be verified. Symbolic Model Verifier (SMV) was the model checker chosen in this thesis, and in order to verify the PrT net model of a system, it was translated to SMV input language. A software tool was implemented which translates the PrT Net into SMV language, hence enabling the process of model checking. The system includes two parts: the PrT net editor where the representation of a system can be edited, and the translator which converts the PrT net into an SMV program.

Psychological and Cognitive Factors that Influence Post-Exercise Energy Intake in Normal Weight and Overweight Sedentary Males

The primary purpose of this study was to evaluate the effects of a single bout of moderate-intensity exercise on acute (ad libitum lunch) post-exercise energy intake (PE-EI) and 12-hour energy intake in normal-weight and overweight sedentary males. Accuracy in estimating energy intake (EI) and energy expenditure (EE), solid vs. liquid carbohydrate intake, mood, and perceived hunger were also assessed. The study consisted of two conditions, exercise and rest, with each subject participating in each condition, in a counterbalanced-crossover design on two days. The participants were randomly assigned to either the exercise or resting (seated) control condition on the first day of the experiment, and then the condition was reversed on the second day. Exercise consisted of walking on a treadmill at moderate-intensity for 60 minutes. Eighty males, mean age 30+8 years were categorized into five groups according to weight status (overweight/normal-weight), dietary restraint status (high/low), and dieting status (yes/no). The main effects of condition and group, and the interaction were not significant for acute (lunch) or 12-hour PE-EI. Overall, participants estimated EE for exercise at 46% higher than actual exercise EE, and they estimated EE for rest by 45% lower than actual resting EE. Participants significantly underestimated EI at lunch on both the exercise and rest days by 43% and 44%, respectively. Participants with high restraint were significantly better at estimating EE on the exercise day, and better at estimating EI on the rest day. Mood, perceived hunger, and solid vs. liquid carbohydrate intake were not influenced by dietary restraint, weight, or dieting status. In conclusion, a single bout of moderate-intensity exercise did not influence PE-EI in sedentary males in reference to dietary restraint, weight, and dieting status. Results also suggested that among sedentary males, there is a general inability to accurately estimate calories for moderate-intensity physical activity and EI. Inaccurate estimates of EE and EI have the potential to influence how males manage their weight.

Effective energy conservation and management in the building sector : the answer to the energy predicament

Modern civilization has developed principally through man's harnessing of forces. For centuries man had to rely on wind, water and animal force as principal sources of power. The advent of the industrial revolution, electrification and the development of new technologies led to the application of wood, coal, gas, petroleum, and uranium to fuel new industries, produce goods and means of transportation, and generate the electrical energy which has become such an integral part of our lives. The geometric growth in energy consumption, coupled with the world's unrestricted growth in population, has caused a disproportionate use of these limited natural resources. The resulting energy predicament could have serious consequences within the next half century unless we commit ourselves to the philosophy of effective energy conservation and management. National legislation, along with the initiative of private industry and growing interest in the private sector has played a major role in stimulating the adoption of energy-conserving laws, technologies, measures, and practices. It is a matter of serious concern in the United States, where ninety-five percent of the commercial and industrial facilities which will be standing in the year 2000 - many in need of retrofit - are currently in place. To conserve energy, it is crucial to first understand how a facility consumes energy, how its users' needs are met, and how all internal and external elements interrelate. To this purpose, the major thrust of this report will be to emphasize the need to develop an energy conservation plan that incorporates energy auditing and surveying techniques. Numerous energy-saving measures and practices will be presented ranging from simple no-cost opportunities to capital intensive investments.

Energy-Efficient Self-Organization of Wireless Acoustic Sensor Networks for Ground Target Tracking

With the developments in computing and communication technologies, wireless sensor networks have become popular in wide range of application areas such as health, military, environment and habitant monitoring. Moreover, wireless acoustic sensor networks have been widely used for target tracking applications due to their passive nature, reliability and low cost. Traditionally, acoustic sensor arrays built in linear, circular or other regular shapes are used for tracking acoustic sources. The maintaining of relative geometry of the acoustic sensors in the array is vital for accurate target tracking, which greatly reduces the flexibility of the sensor network. To overcome this limitation, we propose using only a single acoustic sensor at each sensor node. This design greatly improves the flexibility of the sensor network and makes it possible to deploy the sensor network in remote or hostile regions through air-drop or other stealth approaches. Acoustic arrays are capable of performing the target localization or generating the bearing estimations on their own. However, with only a single acoustic sensor, the sensor nodes will not be able to generate such measurements. Thus, self-organization of sensor nodes into virtual arrays to perform the target localization is essential. We developed an energy-efficient and distributed self-organization algorithm for target tracking using wireless acoustic sensor networks. The major error sources of the localization process were studied, and an energy-aware node selection criterion was developed to minimize the target localization errors. Using this node selection criterion, the self-organization algorithm selects a near-optimal localization sensor group to minimize the target tracking errors. In addition, a message passing protocol was developed to implement the self-organization algorithm in a distributed manner. In order to achieve extended sensor network lifetime, energy conservation was incorporated into the self-organization algorithm by incorporating a sleep-wakeup management mechanism with a novel cross layer adaptive wakeup probability adjustment scheme. The simulation results confirm that the developed self-organization algorithm provides satisfactory target tracking performance. Moreover, the energy saving analysis confirms the effectiveness of the cross layer power management scheme in achieving extended sensor network lifetime without degrading the target tracking performance.

High energy three-body breakup of three-nucleon systems

The main goal of this dissertation was to study two- and three-nucleon Short Range Correlations (SRCs) in high energy three-body breakup of 3He nucleus in 3He(e, e'NN)N reaction. SRCs are characterized by quantum fluctuations in nuclei during which constituent nucleons partially overlap with each other. A theoretical framework is developed within the Generalized Eikonal Approximation (GEA) which upgrades existing medium-energy methods that are inapplicable for high momentum and energy transfer reactions. High momentum and energy transfer is required to provide sufficient resolution for probing SRCs. GEA is a covariant theory which is formulated through the effective Feynman diagrammatic rules. It allows self-consistent calculation of single and double re-scatterings amplitudes which are present in three-body breakup processes. The calculations were carried out in detail and the analytical result for the differential cross section of 3He(e, e'NN)Nreaction was derived in a form applicable for programming and numerical calculations. The corresponding computer code has been developed and the results of computation were compared to the published experimental data, showing satisfactory agreement for a wide range of values of missing momenta. In addition to the high energy approximation this study exploited the exclusive nature of the process under investigation to gain more information about the SRCs. The description of the exclusive 3He(e, e'NN)N reaction has been done using the formalism of the nuclear decay function, which is a practically unexplored quantity and is related to the conventional spectral function through the integration of the phase space of the recoil nucleons. Detailed investigation showed that the decay function clearly exhibits the main features of two- and three-nucleon correlations. Four highly practical types of SRCs in 3He nucleus were discussed in great detail for different orders of the final state re-interactions using the decay function as an unique identifying tool. The overall conclusion in this dissertation suggests that the investigation of the decay function opens up a completely new venue in studies of short range nuclear properties.

Impact of nutrition education on knowledge and eating patterns in HIV-infected individuals

Acquired Immune Deficiency Syndrome (AIDS) and impaired or threatened nutritional status seem to be closely related. It is now known that AIDS results in many nutritional disorders including anorexia, vomiting, protein-energy malnutrition (PEM), nutrient deficiencies, and gastrointestinal, renal, and hepatic dysfunction (1-7, 8). Reversibly, nutritional status may also have an impact on the development of AIDS among HIV-infected people. Not all individuals who have tested antibody positive for the Human Immunodeficiency Virus (HIV) have developed AIDS or have even shown clinical symptoms (9, 10). A poor nutritional status, especially PEM, has a depressing effect on immunity which may predispose an individual to infection (11). It has been proposed that a qualitatively or quantitatively deficient diet could be among the factors precipitating the transition from HIV-positive to AIDS (12, 13). The interrelationship between nutrition and AIDS reveals the importance of having a multidisciplinary health care team approach to treatment (11), including having a registered dietitian on the medical team. With regards to alimentation, the main responsibility of a dietitian is to inform the public concerning sound nutritional practices and encourage healthy food habits (14). In individuals with inadequate nutritional behavior, a positive, long-term change has been seen when nutrition education tailored to specific physiological and emotional needs was provided along with psychological support through counseling (14). This has been the case for patients with various illnesses and may also be true in AIDS patients as well. Nutritional education specifically tailored for each AIDS patient could benefit the patient by improving the quality of life and preventing or minimizing weight loss and malnutrition (15-17). Also, it may influence the progression of the disease by delaying the onset of the most severe symptoms and increasing the efficacy of medical treatment (18, 19). Several studies have contributed to a dietary rationale for nutritional intervention in HIV-infected and AIDS patients (2, 4, 20-25). Prospective, randomized clinical research in AIDS patients have not yet been published to support this dietary rationale; however, isolated case reports show its suitability (3). Furthermore, only nutrition intervention as applied by a medical team in an institution or hospital has been evaluated. Research is lacking concerning the evaluation of nutritional education of either non-institutionalized or hospitalized groups of persons who are managing their own food choice and intake. This study compares nutrition knowledge and food intakes in HIV-infected individuals prior to and following nutrition education. It was anticipated that education would increase the knowledge of nutritional care of AIDS patients and lead to better implementation of nutrition education programs.