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abstract: Background: Higher intake of carbohydrates in the evening and later eating times has been associated with higher total energy intake (TEI)1-3 and higher risk of being overweight or obese.1,4 Though existing evidence indicates a link between added sugars intake and increased body mass index (BMI), the effect of daily patterns of added sugars intake on TEI and BMI is unknown. Research on added sugars has relied on self-report dietary assessments with limited days of dietary data, resulting in unreliable estimates. The purpose of this thesis was to describe patterns of added sugars consumption, and to investigate the relationship between dietary sugars, eating patterns, TEI, and BMI using 15-days of dietary data from a feeding study. Methods: 40 participants age 18 to 70 years completed a 15-d highly controlled feeding study which imitated their normal diet, while recording meal times. Meals and snacks were coded based on participant identified, time-of-day, and meal content specific criteria. All consumed foods and beverages were carefully weighed and entered into the Nutrition Data System for Research (NDSR) for analysis. Pearson correlation, independent t-test, one-way repeated measures analysis of variance (ANOVA) with post hoc tests, and multiple linear regressions were used to investigate the association between patterns of added sugars and energy intake, as well as eating frequency (EF), with TEI and BMI. Results: 15-d median added sugars intake was 9.7% of total calories. The highest contribution to added sugars intake (% of g/d) came from snacks (44%) in women and from afternoon (39%) consumption in men. The highest contribution to TEI came from dinner (30%) and afternoon (34%) consumption in women, and from lunch (31%) or dinner (30%) and afternoon (35%) consumption in men. Total eating occasion (EO) frequency had a negative association with TEI (r = -0.31) and no association with % energy from added sugars. In multivariate regression models, besides sex, % energy from beverages only (Adjusted R2 = 0.41) and % added sugars from dinner (Adjusted R2 = 0.39) were significant predictors of TEI, while none of the variables were associated with BMI. Conclusion: Changing one’s pattern of eating, (EF and % energy from beverages only and % added sugars from dinner), may reduce TEI, potentially reducing BMI. / Dissertation/Thesis / Masters Thesis Nutrition 2019

A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane. Previous work used a single parameter for bondingness to calculate ΔfHº in an alkane homologous series using an additivity scheme. This work modifies the bondingness algorithm and uses the term to parameterise a test group of 345 molecules consisting of 17 subgroups that include alkanes, alkenes, alkynes, alcohols, ethers, aldehydes, ketones, carboxylic acids, esters, amines, amides, diazenes, nitriles, nitroalkanes, nitrates, thiols and benzenoids. Comparing experimental with calculated ΔfHº values, a standard deviation for the residuals of 6.3 kJ mol 1 can be achieved using bondingness with a simple steric repulsion term (SSR) in a bond additivity scheme, and a standard deviation of 5.2 kJ mol 1 can be achieved using a Lennard-Jones potential. The method is compared with the group method of Pedley, which for a slightly smaller set of 338 molecules, a subset of the test set of 345 molecules, gives a standard deviation of 7.0 kJ mol 1. Bondingness, along with SSR or a Lennard-Jones potential, is parameterised in the lowest level of ab initio (HF-SCF) or semiempirical quantum chemical calculations. It therefore may be useful in determining the ΔfHº values for the largest molecules that are amenable to quantum chemical calculation. As part of our analysis we calculated the difference between the lowest energy conformer and the average energy of a mixture populated with higher energy conformers. This is the difference between the experimental ΔfHº value and the ΔfHº calculated for a single conformer. Example calculations which we have followed are given by Dale and Eliel et al.. Dale calculates the energy difference for molecules as large as hexane using relative energies based on the number of 1,4 gauche interactions. We have updated these values with constant increments ascertained by Klauda et al. as well as ab initio MP2 cc-pVDZ relative energies and have included calculations for heptane and octane.

Residences require electricity for lights, appliances, and space cooling and thermal energy for space and domestic water heating. Total energy systems (TES) which provide both electricity and thermal energy can meet these needs more effectively than conventional systems because thermal energy rejected during the on-site production of electricity can be recovered to meet the heating loads. TESs based on fuel cell systems are particularly attractive because of their high efficiencies, quiet operation, and small size. This research evaluates a TES consisting of a fuel cell sub-system (FCS), an electric heat pump (HP), and a thermal storage tank (TS). A model of a grid-independent, electric load following TES is developed to determine the energy required to meet the hourly average electric and thermal loads of the residence. The TES uses a heat pump to provide space cooling. Electricity for air conditioning, lights, and appliances is provided by the FCS. Space heating and water heating of the residence are provided by the thermal energy available from the FCS. The TES is designed so that, heating requirements that exceed the heat available from the FCS can be satisfied by the HP and an electric water heater. A thermal storage tank is used to store and transfer thermal energy from the FCS to the residence. The results of the research include a comparison of the energy use by the TES to the energy use by conventional residential energy systems; an evaluation of the effects of climatic conditions on system performance and energy use; and a comparison of the life-cycle cost of the TES and conventional residential energy systems. The results indicate that total energy systems can reduce primary energy use by as much as 40 percent, but that to be economically attractive, the FCS cost must be reduced to approximately $500/kWe. / Master of Science

A decomposition methodology based on the concept of "thermoeconomic isolation" applied to the synthesis/design and operational optimization of a stationary cogeneration proton exchange membrane fuel cell (PEMFC) based total energy system (TES) for residential/commercial applications is the focus of this work. A number of different configurations for the fuel cell based TES were considered. The most promising set based on an energy integration analysis of candidate configurations was developed and detailed thermodynamic, kinetic, geometric, and economic models at both design and off-design were formulated and implemented. A decomposition strategy called Iterative Local-Global Optimization (ILGO) developed by Muñoz and von Spakovsky was then applied to the synthesis/design and operational optimization of the fuel cell based TES. This decomposition strategy is the first to successfully closely approach the theoretical condition of "thermoeconomic isolation" when applied to highly complex, non-linear systems. This contrasts with past attempts to approach this condition, all of which were applied to very simple systems under very special and restricted conditions such as those requiring linearity in the models and strictly local decision variables. This is a major advance in decomposition and has now been successfully applied to a number of highly complex and dynamic transportation and stationary systems. This thesis work presents the detailed results from one such application. / Master of Science

In disordered alloys, atoms belonging to the same chemical element will exhibit different environments. This leads to variations in the atoms’ local electronic structures, which in turn leads to variations in the binding energies of their core levels. These binding energies can be measured experimentally using core level X-ray photoelectron spectroscopy (XPS). Therefore, in theory at least, core level XPS can be used to resolve different environments in alloys. However, to make this a reality one must understand how an atom’s local electronic structure, and hence the binding energies of its core levels, are affected by local environment. In this thesis, two simple phenomenological models are explored which purport to correctly describe the local electronic structure of disordered alloys. The first model which we consider has its roots in chemical intuition; specifically, the notion that pairs of unlike atoms, i.e. atoms belonging to different chemical elements, transfer a certain quantity of charge, while like atoms do not. Using this model - known as the optimised linear charge model (OLCM) - the relationship between an atom’s local electronic structure, core level binding energies, and its environment is explored in detail, both in the bulk of disordered alloys and near their surfaces. As well as ‘homogeneous’ disordered alloys, in which the concentrations of the alloy’s constituent elements are the same throughout the entire alloy, various ‘inhomogeneous’ disordered alloy systems are considered. These include alloys exhibiting surface segregation - in which the concentrations at the surface differ from those in the bulk - as well as interfaces between two metals with various levels of intermixing. The results of our investigation of bulk inhomogeneous alloys are compared to analogous ab initio results, which confirms the model’s viability as a tool for rationalising the relationship between local electronic structure, core level binding energies, and environment. More generally, our results also reveal a number of interesting new phenomena. Firstly, the widths of spectra in inhomogeneous disordered alloys are significantly larger in some cases than is possible in any analogous homogeneous disordered alloy. Secondly, differences between the concentrations of each element at the surface and deep within the bulk cause a shift in the work function of the alloy under consideration. The latter results in qualitatively different trends than one would expect if this phenomenon was ignored, and prompts an alternative interpretation of the results of a recent experimental study. The second model which we consider is a particular case of the charge-excess functional model, in which the realised charges on all atoms are those which minimise a particular expression for the total energy of the system, and whose accuracy has been well established. The underlying assumptions and properties of this model are explored in detail, adding insight into the nature of the screening and inter-atomic interactions in disordered alloys. The model is shown to be equivalent to the OLCM for the case of binary alloys, and can therefore be considered to be the generalisation of the OLCM for alloys containing more than two chemical elements. The model is also used to derive analytical expressions for various physical quantities for any alloy, including the width of core level XPS spectra and the Madelung energy. These expressions are then used to investigate how the physical quantities to which they pertain vary with the concentrations of each element in a homogeneous disordered alloy consisting of three elements. Among other things, it was observed that the width of the core level XPS spectra is maximised when the concentrations of the two elements in the alloy with the largest electronegativity difference have equal concentrations, while the remaining element has a vanishing concentration.

Thesis (Ph. D.)--Drexel University, 2004. / Includes abstract and vita. Includes bibliographical references (leaves 124-133).

L'organisme Eurocontrol prévoit une forte hausse du trafic aérien européen d'ici l'année 2035. Cette hausse de trafic justifie le développement de nouveaux concepts et outils pour pouvoir assurer les services dus aux usagers de l'espace aérien. La prévision de trajectoires d'avion est au coeur de ces évolutions. Parmi ces outils, les outils de détection et résolution de conflits utilisent les trajectoires prédites pour anticiper les pertes de séparation entre avions et proposer des solutions aux contrôleurs aériens. L'horizon de prédiction utilisé pour cette application est de l'ordre de dix à vingt minutes. Parmi les algorithmes réalisant une détection et résolution de conflits, certains sont mis en œuvre au sol, obligeant ainsi les prédictions à être calculées en n'utilisant que les informations disponibles dans les systèmes sols. Dans ces systèmes, la masse des avions ainsi que les profils de vitesse ou de poussée des moteurs ne sont pas connus. Ainsi, le calcul d'une trajectoire prédite avec un modèle physique se fait en utilisant des valeurs de référence pour les paramètres inconnus. Dans ce cadre, nous nous intéressons à la phase de montée pour laquelle ces paramètres influent grandement sur la trajectoire de l'avion. Ce travail s'appuie sur le modèle physique BADA développé et maintenu par Eurocontrol. Ce modèle physique modélise, entre autres, les performances des avions. Il fournit également des valeurs de référence pour les paramètres inconnus comme la masse de l'avion, son profil de vitesse en montée, ou la commande de poussée des moteurs. Ce modèle, largement utilisé dans le monde entier, est particulièrement imprécis pour la phase de montée, car les valeurs réelles de ces paramètres sont parfois très éloignées des valeurs de référence. Dans cette thèse, nous proposons soit d'estimer directement certains paramètres, comme la masse, à partir des points passés de la trajectoire, soit d'utiliser des méthodes d'apprentissage supervisé afin d'apprendre, à partir d'exemples, des modèles prédisant les valeurs des paramètres manquants (masse, loi de poussée, vitesses cibles). Ces différentes méthodes sont testées sur des données radar Mode-C et Mode-S sur plusieurs types d'avions. Les prédictions obtenues avec ces méthodes sont comparées à celles obtenues avec les paramètres de référence. Elles sont également comparées avec les prédictions obtenues par des méthodes de régression prédisant directement l'altitude de l'avion plutôt que les paramètres du modèle physique. Nos méthodes permettent de réduire, suivant le type de l'avion, de 50 % à 85 % par rapport à la méthode BADA de référence, la racine de l'erreur quadratique moyenne sur l'altitude prédite à un horizon de dix minutes. / The Eurocontrol organization forecasts a strong increase of the European air traffic till the year 2035. This growth justifies the development of new concepts and tools in order to ensure services to airspace users. Trajectory prediction is at the core of these developments. Among these tools, conflict detection and resolution tools use trajectory predictions to anticipate losses of separation between aircraft and propose solutions to air traffic controllers. For such applications, the time horizon of the prediction is about ten to twenty minutes. Among conflict detection and resolution algorithms, some are operated in ground-based systems. The trajectory predictions must then be computed using only the information that is available to ground systems. In these systems, the mass, the speed profile and the thrust setting are unknown. Thus, using a physical model, the trajectory predictions are computed using reference values for unknown parameters. In this context, we are focusing on the climb phase. In this phase these unknown parameters have a great influence on the aircraft trajectory. This work relies on a physical model of the aircraft performances : BADA, developed and maintained by Eurocontrol. It also provides reference values for unknown parameters such as the mass, the speed profile and the thrust setting. This widely used model is particularly inaccurate for the climb phase as the actual values for the unknown parameters might be very different from the reference values. In this thesis, we propose to estimate directly the mass, an unknown parameter, using a physical model and past points of the trajectory. We also use supervised learning methods in order to learn, from examples, some models predicting the unknown parameters (mass, speed profile and thrust setting). These different approaches are tested using Mode-C Radar data and Mode-S Radar data with different aircraft types. The obtained predictions are compared with the ones obtained with the BADA reference values. These predictions are also compared with predictions obtained by directly predicting the future altitude instead of the unknown parameters of the physical model. These methods, depending on the aircraft type, reduces the root mean square error on the predicted altitude at a 10 min horizon by 50 % to 85 % when compared to the root mean square error obtained using BADA with the reference values.

Independentemente do nível de verticalização ou da sua escala de produção, a redução de custos e o aumento de produtividade têm sido os principais focos internos das empresas da indústria do aço. Dois fatores controlam fundamentalmente o custo de produção do aço: o preço e o consumo dos insumos e matérias-primas. O primeiro depende fortemente do poder de barganha da empresa e das condições de mercado e, muitas vezes, não é possível exercer grande controle sobre ele. Sendo assim, é através da diminuição do consumo específico dos insumos e matérias-primas que a empresa pode obter sucesso na sua missão, internamente, de maximizar seu lucro. Em aciarias elétricas, o consumo dos insumos tem impacto importante na composição do custo final do aço, dos quais se destaca o consumo de energéticos utilizados no forno elétrico a arco, que pode representar até 30% do custo operacional desse tipo de aciaria. Para quantificar o aporte desses diferentes tipos de energia no forno, normalmente é utilizado o indicador de consumo de energia total, que utiliza o poder calorífico de cada tipo de energético na transformação para a unidade de kWh/t. O objetivo desse trabalho foi avaliar o impacto na eficiência energética do forno, medida através do consumo de energia total, da redução da vazão de gás natural nos modos lança e da modificação da proporção entre oxigênio e gás natural (O2/GN) em um dos modos queimador do sistema de injeção de um forno elétrico a arco. Para tanto, foi realizado um teste estatístico dividido em quatro cenários no formato de projeto de experimentos (DOE). O cenário em que as modificações no modo queimador e nos modos lança foram aplicadas conjuntamente apresentou a maior redução no consumo de energia total (2,50%), impulsionada principalmente pelas reduções no consumo de gás natural (16,94%) e no consumo de energia elétrica de forno e forno-panela (-1,90%). Através da análise do carbono de vazamento de todas as corridas não foi possível afirmar que os ganhos em consumo de energia elétrica foram provenientes de uma maior oxidação de ferro da carga nas corridas. / Companies have been extensively focusing on cost reduction and productivity optimization in the last few years, independently of their levels of production or verticalization. The cost of production is basically controlled by two factors: the price and the consumption of raw and input materials. The price depends on the current conditions of the market and the capacity of the company to deal with its suppliers about the price to be paid. Due to that, it is very difficult to control this factor and for this reason, through the reduction in raw material and inputs consumption that companies can achieve their mission of becoming more profitable. In electric steelmaking, consumption of inputs plays an important role on the final billet cost, with particular emphasis to the energy consumption in the electric arc furnace, which can represent up to 30% of the operational cost in a melt shop. To quantify the contribution of different types of energy in the furnace, it is used the performance indicator of total energy consumption, which associates the heat of combustion of each type of energetic in order to use the unit kWh/t. The aim of this study was to evaluate the impact on the energy efficiency of the furnace, measured by the total energy consumption, reducing the flow of natural gas in lance modes and modifying the ratio between oxygen and natural gas (O2/NG) in one of the burner modes of the injection system in an electric arc furnace. Thus, a statistical test divided into four scenarios in the format of design of experiments (DOE) was conducted. The scenario in which the burner mode and lance mode modifications were applied together resulted in the greatest reduction in total energy (2,50%), driven especially by reductions in natural gas consumption (16,94%) and electrical energy consumption of furnace and ladle furnace (1,90%). Through the analysis of tapping carbon of all heats it was not possible to assert that gains in electrical energy were due to a higher oxidation of iron contained in the blend charged.