<p>Despite the unprecedented success achieved by Kohn-Sham density functional theory (KS-DFT) in the past few decades, the standard approximations used for the KS exchange-correlation functional typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (P-DFT) is a formally exact reformulation of KS-DFT in which the ground-state density and energy of a system are obtained through self-consistent calculations on isolated fragments, with a partition energy introduced to account for the inter-fragment interactions. The unique advantage of this partitioning scheme lies in the fact that it adopts the electron density of fragments as the main variable, in place of the density of the entire system in KS-DFT, so that novel approximations can be constructed in terms of fragment properties. With a simple overlap approximation (OA) of the partition energy proposed for binary-partitioned systems, P-DFT is able to rectify the static correlation error caused by standard density functional approximations for strongly-correlated diatomic molecules. In this work, we first implement P-DFT on a one-dimensional (1D) real-space grid and calculate the ground-state energy and density of a series of 1D hydrogen chains using the local density approximation (LDA) as the density functional approximation for fragments. We then propose the generalized overlap approximation (GOA) and the corrected generalized overlap approximation (cGOA), which extends the applicability of OA to systems partitioned into more than two fragments. Combining LDA with cGOA leads to quantitatively correct dissociation curves of hydrogen chains. The static correlation error of LDA is suppressed by cGOA in the strongly-correlation regime when the calculations are performed in a spin-restricted manner, i.e., without the spin symmetry breaking. Additionally, GOA induces an improvement of the ground-state density upon LDA results, and hence helps P-DFT provide a better description of the density dimerization in hydrogen chains.</p>

Childhood obesity is a prevalent problem in the United States. Obesity increases the risk for many diseases. Obese children are likely to become obese adults with additional comorbidities. Studies have reported mixed findings regarding associations between reading nutrition labels and improved dietary behaviors/healthy weight status. The purpose of this study is to determine whether the frequency of children reading nutrition labels is related to frequency of performing 12 dietary behaviors. De-identified baseline data from a previous quasiexperimental pilot study were analyzed. Data were collected from 4th and 5th graders (n = 42) at an after-school program. An adapted paper survey was administered to the children to measure the number of days (0–7) they read nutrition labels and performed 12 dietary behaviors over the preceding week. Due to non-normal distribution of data, non-parametric Spearman rho correlations were conducted to determine relationships between frequency of reading nutrition labels and dietary behaviors. Positive correlations were found between frequency of reading nutrition labels and eating fruit for breakfast; eating vegetables at lunch/dinner; eating whole grain/multigrain bread (p < .05); eating fruit for a snack; eating vegetables for a snack (p < .01). Frequency of reading nutrition labels was inversely related to drinking soda/sugar-sweetened beverages (p < .05). Significant relationships were found between frequency of reading nutrition labels and several dietary behaviors associated with childhood obesity prevention. Findings are promising and support the need for further intervention research to determine potential direct influences of children reading nutrition labels on dietary behaviors.

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Yes / The essay revisits the puzzle of the ‘passage’ of time in relation to EPR-type measurements and asks what philosophical consequences can be drawn from them. Some argue that the lack of invariance of temporal order in the measurement of a space-like related EPR pair, under relativistic motion, casts serious doubts on the ‘reality’ of the lapse of time. Others argue that certain features of quantum mechanics establish a tensed theory of time – understood here as Possibilism or the growing block universe. The paper analyzes the employment of frame-invariant entropic clocks in a relativistic setting and argues that tenselessness does not imply timelessness. But this conclusion does not support a tensed theory of time, which requires a preferred foliation. It is argued that the only reliable inference from the EPR example and the use of entropic clocks is an inference not just to a Leibnizian order of the succession of events but a frame-invariant order according to some selected clocks.

Investigation of momentum and heat transfer between the fluid and solid phase is critical to the study of fluid-particle systems. Dense suspensions are characterized by the solid fraction (ratio of solid volume to total volume), the particle Reynolds number, and the shape of the particle. The behavior of non-spherical particles deviates considerably from spherical particle shapes which have been studied extensively in the literature. Momentum transfer, to first-order, is driven by drag forces experienced by the particles in suspension, followed by lift and lateral forces, and also through the transmission of fluid torque to the particles. The subject of this thesis is a family of prolate ellipsoidal particle geometries of aspect ratios (AR) 2.5, 5.0 and 10.0 at nominal solid fractions (φ) between 0.1 and 0.3, and suspensions of cylinders of AR=0.25. The nominal particle Reynolds number (Re) is varied between 10 to 200, representative of fluidized beds. Fluid forces and heat transfer coefficients are obtained numerically by Particle Resolved Simulations (PRS) using the Immersed Boundary Method (IBM). The method enables the calculation of the interstitial flow and pressure field surrounding each particle in suspension leading to the direct integration of fluid forces acting on each particle in the suspension. A substantial outcome of the research is the development of a new drag force correlation for random suspensions of prolate ellipsoids over the full range of geometries and conditioned studied. In many practical applications, especially as the deviation from the spherical shape increases, particles are not oriented randomly to the flow direction, resulting in suspensions which have a mean preferential orientation. It is shown that the mean suspension drag varies linearly with the orientation parameter, which varies from -2.0 for particles oriented parallel to the flow direction to 1.0 for particles normal to the flow direction. This result is significant as it allows easy calculation of drag force for suspension with any preferential orientation. The heat transfer coefficient or Nusselt number is investigated for prolate ellipsoid suspensions. Significantly, two methods of calculating the heat transfer coefficient in the literature are reconciled and it is established that one asymptotes to the other. It is also established that unlike the drag force, at low Reynolds number the suspension mean heat transfer coefficient is very sensitive to the spatial distribution of particles or local-to-particle solid fractions. For the same mean solid fraction, suspensions dominated by particle clusters or high local solid fractions can exhibit Nusselt numbers which are lower than the minimum Nusselt number imposed by pure conduction on a single particle in isolation. This results from the dominant effect of thermal wakes at low Reynolds numbers. As the Reynolds number increases, the effect of particle clusters on heat transfer becomes less consequential. For the 0.25 aspect ratio cylinder, it was found that while existing correlations under predicted the drag forces, a sinusoidal function F_(d,θ)=F_(d,θ=0°)+(F_(d,θ=90°)-F_(d,θ=0°) )sin⁡(θ) captured the variation of normalized drag with respect to inclination angle over the range 10≤Re≤300 and 0≤φ≤0.3. Further the mean ensemble drag followed F_d=F_(d,θ=0°)+1/2(F_(d,θ=90°)-F_(d,θ=0°)). It was shown that lift forces were between 20% to 80% of drag forces and could not be neglected in models of fluid-particle interaction forces. Comparing the pitching fluid torque to collision torque during an elastic collision showed that as the particle equivalent diameter, density, and collision velocities decreased, fluid torque could be of the same order of magnitude as collisional torque and it too could not be neglected from models of particle transport in suspensions. / Doctor of Philosophy / Momentum and heat exchange between the fluids (air, water…) and suspensions of solid particles plays a critical role in power generation, chemical processing plants, pharmaceuticals, in the environment, and many other applications. One of the key components in momentum exchange are the forces felt by the particles in the suspension due to the flow of the fluid around them and the amount of heat the fluid can transfer to or from the particles. The fluid forces and heat transfer depend on many factors, chief among them being the properties of the fluid (density, viscosity, thermal properties) and the properties of the particles in the suspension (size, shape, density, thermal properties, concentration). This introduces a wide range of parameters that have the potential to affect the way the fluid and particles behave and move. Experimental measurements are very difficult and expensive to conduct in these systems and computational modeling can play a key role in characterization. For accuracy, computational models have to have the correct physical laws encoded in the software. The objective of this thesis is to use very high-fidelity computer models to characterize the forces and heat transfer under different conditions to develop general formulas or correlations which can then be used in less expensive computer models. Three basic particle shapes are considered in this study, a sphere, a disk like cylindrical particles, and particles of ellipsoidal shapes. More specifically, Particle Resolved Simulations of flow through suspensions of ellipsoids with aspect ratio of 2.5, 5, 10 and cylinders with aspect ratio of 0.25 are performed. The Reynolds number range covered is [10, 200] for ellipsoids and [10, 300] for cylinders with solid fraction range of [0.1, 0.3]. New fluid drag force correlations are proposed for the ellipsoid and cylinder suspensions, respectively, and heat transfer behavior is also investigated.

No / The ability to generate predictive models linking the in vitro assessment of pharmaceutical products with in vivo performance has the potential to enable greater control of clinical quality whilst minimizing the number of in vivo studies in drug development. Artificial neural networks (ANNs) provide a means of generating predictive models correlating critical product characteristics to key performance attributes. In this regard, ANNs have been used to model historical data exploring the relative lung bioavailability of salbutamol from several different nebulizers. The generated ANN model was shown to relate urinary salbutamol excretion at 30 min postinhalation, which is the index of relative lung bioavailability of salbutamol, to specific fractions of the particle size distribution, to subject body surface area and to the methods of nebulization. This model was validated using unseen data and gave good agreement with pharmacokinetic outcomes for 17 data records. The model gave improved predictions of urinary salbutamol excretion for individual subjects compared to the published linear correlation generated using the same data. It is therefore concluded that ANN models have the potential to provide reliable estimates of pharmacokinetic performance that relate to lung deposition, for nebulized medicines in individual subjects.