Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

For (H2O)n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T) correction using a smaller basis set and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled and unscaled harmonic vibrational frequencies. The vibrational scaling factors were determined specifically for water clusters by comparing harmonic frequencies with VPT2 fundamental frequencies. We find the CCSD(T) correction to the RI-MP2 binding energy to be small (

Distributed Control Nodes for Material Flow System Controls on the Example of Unit Load Conveyor and Sorter Facilities

The Chair of Transportation and Ware-housing at the University of Dortmund together with its industrial partner has developed and implemented a decentralized control system based on embedded technology and Internet standards. This innovative, highly flexible system uses autonomous software modules to control the flow of unit loads in real-time. The system is integrated into Chair’s test facility consisting of a wide range of conveying and sorting equipment. It is built for proof of concept purposes and will be used for further research in the fields of decentralized automation and embedded controls. This presentation describes the implementation of this decentralized control system.

Scaling the Costs of 404 Testing to Fit the Needs of Small Public Companies

In July of 2002, the Sarbanes-Oxley Act was passed by Congress, including section 404 which requires the auditors to test and opine on the company's internal controls. Since that time there has been much debate about whether the intended benefits of increased investor confidence and financial statement transparency trump the unexpectedly high compliance costs, especially for public companies with market-caps less than $75 million. Before these companies begin complying in the upcoming year, interest groups are calling for the requirements to be 'scaled' to better fit the needs of these companies. While auditors already are expected to scale their audit approach to each individual client, more must be done to significantly decrease the costs in order to reverse the trend of small companies foregoing listing on U.S. capital markets. Increased guidance from the PCAOB, SEC, and other related parties could help the small-cap companies and their auditors be aware of best practices. Also, exempting industries that already follow similar guidelines or are significantly injured by the compliance requirements could help. Lastly, the controversial proposal of rotational audits could be put in place if the affected parties cooperate to remove the undue burden on these small-cap companies. Without some form of significant action, the investors could soon lose the ability to buy small-cap companies in U.S. markets.

HPV vaccine coverage in Texas counties: An application of multilevel, small area estimation

Health departments, research institutions, policy-makers, and healthcare providers are often interested in knowing the health status of their clients/constituents. Without the resources, financially or administratively, to go out into the community and conduct health assessments directly, these entities frequently rely on data from population-based surveys to supply the information they need. Unfortunately, these surveys are ill-equipped for the job due to sample size and privacy concerns. Small area estimation (SAE) techniques have excellent potential in such circumstances, but have been underutilized in public health due to lack of awareness and confidence in applying its methods. The goal of this research is to make model-based SAE accessible to a broad readership using clear, example-based learning. Specifically, we applied the principles of multilevel, unit-level SAE to describe the geographic distribution of HPV vaccine coverage among females aged 11-26 in Texas.^ Multilevel (3 level: individual, county, public health region) random-intercept logit models of HPV vaccination (receipt of ≥ 1 dose Gardasil® ) were fit to data from the 2008 Behavioral Risk Factor Surveillance System (outcome and level 1 covariates) and a number of secondary sources (group-level covariates). Sampling weights were scaled (level 1) or constructed (levels 2 & 3), and incorporated at every level. Using the regression coefficients (and standard errors) from the final models, I simulated 10,000 datasets for each regression coefficient from the normal distribution and applied them to the logit model to estimate HPV vaccine coverage in each county and respective demographic subgroup. For simplicity, I only provide coverage estimates (and 95% confidence intervals) for counties.^ County-level coverage among females aged 11-17 varied from 6.8-29.0%. For females aged 18-26, coverage varied from 1.9%-23.8%. Aggregated to the state level, these values translate to indirect state estimates of 15.5% and 11.4%, respectively; both of which fall within the confidence intervals for the direct estimates of HPV vaccine coverage in Texas (Females 11-17: 17.7%, 95% CI: 13.6, 21.9; Females 18-26: 12.0%, 95% CI: 6.2, 17.7).^ Small area estimation has great potential for informing policy, program development and evaluation, and the provision of health services. Harnessing the flexibility of multilevel, unit-level SAE to estimate HPV vaccine coverage among females aged 11-26 in Texas counties, I have provided (1) practical guidance on how to conceptualize and conduct modelbased SAE, (2) a robust framework that can be applied to other health outcomes or geographic levels of aggregation, and (3) HPV vaccine coverage data that may inform the development of health education programs, the provision of health services, the planning of additional research studies, and the creation of local health policies.^

Design, Calibration, and Evaluation of Depth-of-Interaction-Capable PET Detector Modules

High-resolution, small-bore PET systems suffer from a tradeoff between system sensitivity, and image quality degradation. In these systems long crystals allow mispositioning of the line of response due to parallax error and this mispositioning causes resolution blurring, but long crystals are necessary for high system sensitivity. One means to allow long crystals without introducing parallax errors is to determine the depth of interaction (DOI) of the gamma ray interaction within the detector module. While DOI has been investigated previously, newly available solid state photomultipliers (SSPMs) well-suited to PET applications and allow new modules for investigation. Depth of interaction in full modules is a relatively new field, and so even if high performance DOI capable modules were available, the appropriate means to characterize and calibrate the modules are not. This work presents an investigation of DOI capable arrays and techniques for characterizing and calibrating those modules. The methods introduced here accurately and reliably characterize and calibrate energy, timing, and event interaction positioning. Additionally presented is a characterization of the spatial resolution of DOI capable modules and a measurement of DOI effects for different angles between detector modules. These arrays have been built into a prototype PET system that delivers better than 2.0 mm resolution with a single-sided-stopping-power in excess of 95% for 511 keV g's. The noise properties of SSPMs scale with the active area of the detector face, and so the best signal-to-noise ratio is possible with parallel readout of each SSPM photodetector pixel rather than multiplexing signals together. This work additionally investigates several algorithms for improving timing performance using timing information from multiple SSPM pixels when light is distributed among several photodetectors.

Cascaded DC-DC converter connection of photovoltaic modules

New residential scale photovoltaic (PV) arrays are commonly connected to the grid by a single dc-ac inverter connected to a series string of pv panels, or many small dc-ac inverters which connect one or two panels directly to the ac grid. This paper proposes an alternative topology of nonisolated per-panel dc-dc converters connected in series to create a high voltage string connected to a simplified dc-ac inverter. This offers the advantages of a converter-per-panel approach without the cost or efficiency penalties of individual dc-ac grid connected inverters. Buck, boost, buck-boost, and Cuk converters are considered as possible dc-dc converters that can be cascaded. Matlab simulations are used to compare the efficiency of each topology as well as evaluating the benefits of increasing cost and complexity. The buck and then boost converters are shown to be the most efficient topologies for a given cost, with the buck best suited for long strings and the boost for short strings. While flexible in voltage ranges, buck-boost, and Cuk converters are always at an efficiency or alternatively cost disadvantage.

A multi-scaled approach for simulating chemical reaction systems

In this paper we give an overview of some very recent work, as well as presenting a new approach, on the stochastic simulation of multi-scaled systems involving chemical reactions. In many biological systems (such as genetic regulation and cellular dynamics) there is a mix between small numbers of key regulatory proteins, and medium and large numbers of molecules. In addition, it is important to be able to follow the trajectories of individual molecules by taking proper account of the randomness inherent in such a system. We describe different types of simulation techniques (including the stochastic simulation algorithm, Poisson Runge–Kutta methods and the balanced Euler method) for treating simulations in the three different reaction regimes: slow, medium and fast. We then review some recent techniques on the treatment of coupled slow and fast reactions for stochastic chemical kinetics and present a new approach which couples the three regimes mentioned above. We then apply this approach to a biologically inspired problem involving the expression and activity of LacZ and LacY proteins in E. coli, and conclude with a discussion on the significance of this work.

Cascaded DC-DC converter connection of photovoltaic modules

New residential scale photovoltaic (PV) arrays are commonly connected to the grid by a single DC-AC inverter connected to a series string of PV modules, or many small DC-AC inverters which connect one or two modules directly to the AC grid. This paper shows that a "converter-per-module" approach offers many advantages including individual module maximum power point tracking, which gives great flexibility in module layout, replacement, and insensitivity to shading; better protection of PV sources, and redundancy in the case of source or converter failure; easier and safer installation and maintenance; and better data gathering. Simple nonisolated per-module DC-DC converters can be series connected to create a high voltage string connected to a simplified DC-AC inverter. These advantages are available without the cost or efficiency penalties of individual DC-AC grid connected inverters. Buck, boost, buck-boost and Cuk converters are possible cascadable converters. The boost converter is best if a significant step up is required, such as with a short string of 12 PV modules. A string of buck converters requires many more modules, but can always deliver any combination of module power. The buck converter is the most efficient topology for a given cost. While flexible in voltage ranges, buck-boost and Cuk converters are always at an efficiency or alternatively cost disadvantage.

Spectra of modular and small-world matrices

We compute spectra of symmetric random matrices describing graphs with general modular structure and arbitrary inter- and intra-module degree distributions, subject only to the constraint of finite mean connectivities. We also evaluate spectra of a certain class of small-world matrices generated from random graphs by introducing shortcuts via additional random connectivity components. Both adjacency matrices and the associated graph Laplacians are investigated. For the Laplacians, we find Lifshitz-type singular behaviour of the spectral density in a localized region of small |?| values. In the case of modular networks, we can identify contributions of local densities of state from individual modules. For small-world networks, we find that the introduction of short cuts can lead to the creation of satellite bands outside the central band of extended states, exhibiting only localized states in the band gaps. Results for the ensemble in the thermodynamic limit are in excellent agreement with those obtained via a cavity approach for large finite single instances, and with direct diagonalization results.

In situ diagnostics and prognostics of wire bonding faults in IGBT modules for electric vehicle drives

This paper presents a diagnostic and prognostic condition monitoring method for insulated-gate bipolar transistor (IGBT) power modules for use primarily in electric vehicle applications. The wire-bond-related failure, one of the most commonly observed packaging failures, is investigated by analytical and experimental methods using the on-state voltage drop as a failure indicator. A sophisticated test bench is developed to generate and apply the required current/power pulses to the device under test. The proposed method is capable of detecting small changes in the failure indicators of the IGBTs and freewheeling diodes and its effectiveness is validated experimentally. The novelty of the work lies in the accurate online testing capacity for diagnostics and prognostics of the power module with a focus on the wire bonding faults, by injecting external currents into the power unit during the idle time. Test results show that the IGBT may sustain a loss of half the bond wires before the impending fault becomes catastrophic. The measurement circuitry can be embedded in the IGBT drive circuits and the measurements can be performed in situ when the electric vehicle stops in stop-and-go, red light traffic conditions, or during routine servicing.

Simplified PRBMs of spatial compliant multi-beam modules for planar motion

PRBMs (pseudo-rigid-body models) have been becoming important engineering technologies/methods in the field of compliant mechanisms to simplify the design and analysis through the use of the knowledge body of rigid-body mechanisms coupling with springs. This article addresses the PRBMs of spatial multi-beam modules for planar motion, which are composed of three or more symmetrical wire/slender beams parallel to each other where the planar twisting DOF (degree of freedom) is assumed to be very small for specific applications/loading conditions. Simplified PRBMs are firstly proposed through replacing each beam in spatial multi-beam module with a rigid-body link plus two identical spherical joints at its two ends. The characteristics factor, bending stiffness and twisting stiffness for the spherical joint are determined. Load-displacement equations are then derived for a class of spatial multi-beam modules and general spatial multi-beam modules using the virtual work principle and kinematic relationships. Finally, nonlinear FEA (finite element analysis) is employed with comparisons with the PRBMs. The present PRBMs have shown the ability to predict the primary nonlinear constraint characteristics such as load-stiffening effect, cross-axis coupling in the two primary translational directions and buckling load.

Evaluation of One-Dimensional Seismic Site Response Analyses at Small to Large Strain Levels

Thesis (Master's)--University of Washington, 2016-08

Solar magnetic carpet II: coronal interactions of small-scale magnetic fields

This paper is the second in a series of studies working towards constructing a realistic, evolving, non-potential coronal model for the solar magnetic carpet. In the present study, the interaction of two magnetic elements is considered. Our objectives are to study magnetic energy build-up, storage and dissipation as a result of emergence, cancellation, and flyby of these magnetic elements. In the future these interactions will be the basic building blocks of more complicated simulations involving hundreds of elements. Each interaction is simulated in the presence of an overlying uniform magnetic field, which lies at various orientations with respect to the evolving magnetic elements. For these three small-scale interactions, the free energy stored in the field at the end of the simulation ranges from 0.2 – 2.1×1026 ergs, whilst the total energy dissipated ranges from 1.3 – 6.3×1026 ergs. For all cases, a stronger overlying field results in higher energy storage and dissipation. For the cancellation and emergence simulations, motion perpendicular to the overlying field results in the highest values. For the flyby simulations, motion parallel to the overlying field gives the highest values. In all cases, the free energy built up is sufficient to explain small-scale phenomena such as X-ray bright points or nanoflares. In addition, if scaled for the correct number of magnetic elements for the volume considered, the energy continually dissipated provides a significant fraction of the quiet Sun coronal heating budget.