Algorithms for multivariate image analysis and other large-scale applications of multivariate curve resolution (MCR) typically employ constrained alternating least squares (ALS) procedures in their solution. The solution to a least squares problem under general linear equality and inequality constraints can be reduced to the solution of a non-negativity-constrained least squares (NNLS) problem. Thus the efficiency of the solution to any constrained least square problem rests heavily on the underlying NNLS algorithm. We present a new NNLS solution algorithm that is appropriate to large-scale MCR and other ALS applications. Our new algorithm rearranges the calculations in the standard active set NNLS method on the basis of combinatorial reasoning. This rearrangement serves to reduce substantially the computational burden required for NNLS problems having large numbers of observation vectors.
Optically detected magnetic resonance (ODMR) has been performed on Si-doped GaN homoepitaxial layers grown by organometallic chemical vapor deposition on free-standing GaN templates. In addition to intense excitonic bandedge emission with narrow linewidths (<0.4 meV), these films exhibit strong shallow donor-shallow acceptor recombination at 3.27 eV. Most notably, ODMR on this photoluminescence band reveals a highly anisotropic resonance with g{sub {parallel}} = 2.193 {+-} 0.001 and g{sub {perpendicular}} {approx}0 as expected for effective-mass shallow acceptors in wurtzitic GaN from k {center_dot} p theory. This previously elusive result is attributed to the much reduced dislocation density and impurity levels compared to those typically found in the widely investigated Mg-doped GaN heteroepitaxial layers. The possible chemical origin of the shallow acceptors in these homoepitaxial films will be discussed.
Sealed lead acid cells are used in many projects in Sandia National Laboratories Department 2660 Telemetry and Instrumentation systems. The importance of these cells in battery packs for powering electronics to remotely conduct tests is significant. Since many tests are carried out in flight or launched, temperature is a major factor. It is also important that the battery packs are properly charged so that the test is completed before the pack cannot supply sufficient power. Department 2665 conducted research and studies to determine the effects of temperature on cycle time as well as charging techniques to maximize cycle life and cycle times on sealed lead acid cells. The studies proved that both temperature and charging techniques are very important for battery life to support successful field testing and expensive flight and launched tests. This report demonstrates the effects of temperature on cycle time for SLA cells as well as proper charging techniques to get the most life and cycle time out of SLA cells in battery packs.
Intracellular molecular machines synthesize molecules, tear apart others, transport materials, transform energy into different forms, and carry out a host of other coordinated processes. Many molecular processes have been shown to work outside of cells, and the idea of harnessing these molecular machines to build nanostructures is attractive. Two examples are microtubules and motor proteins, which aid cell movement, help determine cell shape and internal structure, and transport vesicles and organelles within the cell. These molecular machines work in a stochastic, noisy fashion: microtubules switch randomly between growing and shrinking in a process known as dynamic instability; motor protein movement along microtubules is randomly interrupted by the motor proteins falling off. A common strategy in attempting to gain control over these highly dynamic, stochastic processes is to eliminate some processes (e.g., work with stabilized microtubules) in order to focus on others (interaction of microtubules with motor proteins). In this paper, we illustrate a different strategy for building nanostructures, which, rather than attempting to control or eliminate some dynamic processes, uses them to advantage in building nanostructures. Specifically, using stochastic agent-based simulations, we show how the natural dynamic instability of microtubules can be harnessed in building nanostructures, and discuss strategies for ensuring that 'unreliable' stochastic processes yield a robust outcome.
Coupling between transient simulation codes of different fidelity can often be performed at the nonlinear solver level, if the time scales of the two codes are similar. A good example is electrical mixed-mode simulation, in which an analog circuit simulator is coupled to a PDE-based semiconductor device simulator. Semiconductor simulation problems, such as single-event upset (SEU), often require the fidelity of a mesh-based device simulator but are only meaningful when dynamically coupled with an external circuit. For such problems a mixed-level simulator is desirable, but the two types of simulation generally have different (somewhat conflicting) numerical requirements. To address these considerations, we have investigated variations of the two-level Newton algorithm, which preserves tight coupling between the circuit and the PDE device, while optimizing the numerics for both. The research was done within Xyce, a massively parallel electronic simulator under development at Sandia National Laboratories.
Dynamic memory management in C++ is one of the most common areas of difficulty and errors for amateur and expert C++ developers alike. The improper use of operator new and operator delete is arguably the most common cause of incorrect program behavior and segmentation faults in C++ programs. Here we introduce a templated concrete C++ class Teuchos::RefCountPtr<>, which is part of the Trilinos tools package Teuchos, that combines the concepts of smart pointers and reference counting to build a low-overhead but effective tool for simplifying dynamic memory management in C++. We discuss why the use of raw pointers for memory management, managed through explicit calls to operator new and operator delete, is so difficult to accomplish without making mistakes and how programs that use raw pointers for memory management can easily be modified to use RefCountPtr<>. In addition, explicit calls to operator delete is fragile and results in memory leaks in the presents of C++ exceptions. In its most basic usage, RefCountPtr<> automatically determines when operator delete should be called to free an object allocated with operator new and is not fragile in the presents of exceptions. The class also supports more sophisticated use cases as well. This document describes just the most basic usage of RefCountPtr<> to allow developers to get started using it right away. However, more detailed information on the design and advanced features of RefCountPtr<> is provided by the companion document 'Teuchos::RefCountPtr : The Trilinos Smart Reference-Counted Pointer Class for (Almost) Automatic Dynamic Memory Management in C++'.
The parameterization of the stably stratified atmospheric boundary layer is a difficult issue, having a significant impact on medium-range weather forecasts and climate integrations. To pursue this further, a moderately stratified Arctic case is simulated by nineteen single-column turbulence schemes. Statistics from a large-eddy simulation intercomparison made for the same case by eleven different models are used as a guiding reference. The single-column parameterizations include research and operational schemes from major forecast and climate research centers. Results from first-order schemes, a large number of turbulence kinetic energy closures, and other models were used. There is a large spread in the results; in general, the operational schemes mix over a deeper layer than the research schemes, and the turbulence kinetic energy and other higher-order closures give results closer to the statistics obtained from the large-eddy simulations. The sensitivities of the schemes to the parameters of their turbulence closures are partially explored.
The spinning ball rheometer has been proposed as a method to measure rheological properties of concentrated suspensions. Recent experiments have shown that the measured extra torque on the spinning ball decreases as the radius of the spinning ball becomes comparable to the size of the suspended particle. We have performed a series of three dimensional boundary element calculations of the rheometer geometry to probe the microstructure effects that contribute to the apparent 'slip.' We will present a series of snap-shot results as well as several transient calculations which are compared to the available experimental data. The computational limitations of these large-scale simulations shall also be discussed.
Receptivity of compressible mixing layers to general source distributions is examined by a combined theoretical/computational approach. The properties of solutions to the adjoint Navier-Stokes equations are exploited to derive expressions for receptivity in terms of the local value of the adjoint solution. The result is a description of receptivity for arbitrary small-amplitude mass, momentum, and heat sources in the vicinity of a mixing-layer flow, including the edge-scattering effects due to the presence of a splitter plate of finite width. The adjoint solutions are examined in detail for a Mach 1.2 mixing-layer flow. The near field of the adjoint solution reveals regions of relatively high receptivity to direct forcing within the mixing layer, with receptivity to nearby acoustic sources depending on the source type and position. Receptivity 'nodes' are present at certain locations near the splitter plate edge where the flow is not sensitive to forcing. The presence of the nodes is explained by interpretation of the adjoint solution as the superposition of incident and scattered fields. The adjoint solution within the boundary layer upstream of the splitter-plate trailing edge reveals a mechanism for transfer of energy from boundary-layer stability modes to Kelvin-Helmholtz modes. Extension of the adjoint solution to the far field using a Kirchhoff surface gives the receptivity of the mixing layer to incident sound from distant sources.
The goal of the Blade System Design Study (BSDS) was investigation and evaluation of design and manufacturing issues for wind turbine blades in the one to ten megawatt size range. A series of analysis tasks were completed in support of the design effort. We began with a parametric scaling study to assess blade structure using current technology. This was followed by an economic study of the cost to manufacture, transport and install large blades. Subsequently we identified several innovative design approaches that showed potential for overcoming fundamental physical and manufacturing constraints. The final stage of the project was used to develop several preliminary 50m blade designs. The key design impacts identified in this study are: (1) blade cross-sections, (2) alternative materials, (3) IEC design class, and (4) root attachment. The results show that thick blade cross-sections can provide a large reduction in blade weight, while maintaining high aerodynamic performance. Increasing blade thickness for inboard sections is a key method for improving structural efficiency and reducing blade weight. Carbon/glass hybrid blades were found to provide good improvements in blade weight, stiffness, and deflection when used in the main structural elements of the blade. The addition of carbon resulted in modest cost increases and provided significant benefits, particularly with respect to deflection. The change in design loads between IEC classes is quite significant. Optimized blades should be designed for each IEC design class. A significant portion of blade weight is related to the root buildup and metal hardware for typical root attachment designs. The results show that increasing the number of blade fasteners has a positive effect on total weight, because it reduces the required root laminate thickness.
Exploration of the fundamental chemical behavior of the AlCl{sub 3}/SO{sub 2}Cl{sub 2} catholyte system for the ARDEC Self-Destruct Fuze Reserve Battery Project under accelerated aging conditions was completed using a variety of analytical tools. Four different molecular species were identified in this solution, three of which are major. The relative concentrations of the molecular species formed were found to depend on aging time, initial concentrations, and storage temperature, with each variable affecting the kinetics and thermodynamics of this complex reaction system. We also evaluated the effect of water on the system, and determined that it does not play a role in dictating the observed molecular species present in solution. The first Al-containing species formed was identified as the dimer [Al({mu}-Cl)Cl{sub 2}]{sub 2}, and was found to be in equilibrium with the monomer, AlCl{sub 3}. The second species formed in the reaction scheme was identified by single crystal X-ray diffraction studies as [Cl{sub 2}Al({mu}-O{sub 2}SCl)]{sub 2} (I), a scrambled AlCl{sub 3}{center_dot}SO{sub 2} adduct. The SO{sub 2}(g) present, as well as CL{sub 2}(g), was formed through decomposition of SO{sub 2}CL{sub 2}. The SO{sub 2}(g) generated was readily consumed by AlCl{sub 3} to form the adduct 1 which was experimentally verified when 1 was also isolated from the reaction of SO{sub 2}(g) and AlCl {sub 3}. The third species found was tentatively identified as a compound having the general formula {l_brace}[Al(O)Cl{sub 2}][OSCl{sub 2}]{r_brace}{sub n}. This was based on {sup 27}Al NMR data that revealed a species with tetrahedrally coordinated Al metal centers with increased oxygen coordination and the fact that the precipitate, or gel, that forms over time was shown by Raman spectroscopic studies to possess a component that is consistent with SOCl{sub 2}. The precursor to the precipitate should have similar constituents, thus the assignment of {l_brace}[Al(O)Cl{sub 2}][OSCl{sub 2}]{r_brace}{sub n}. The precipitate was further identified by solid state {sup 27}Al MAS NMR data to possess predominantly octahedral A1 metal center which implies {l_brace}[Al(O)Cl{sub 2}][OSCl{sub 2}]{r_brace}{sub n} must undergo some internal rearrangements. A reaction sequence has been proposed to account for the various molecular species identified in this complex reaction mixture during the aging process. The metallurgical welds were of high quality. These results were all visually determined there was no mechanical testing performed. However, it is recommended that the end plate geometry and weld be changed. If the present weld strength, based on .003' - .005' penetration, is sufficient for unit performance, the end plate thickness can be reduced to .005' instead of the .020' thickness. This will enable the plug to be stamped so that it can form a cap rather than a plug and solve existing problems and increase the amount of catholyte which may be beneficial to battery performance.
Accurate modeling of nucleation, growth and clustering of helium bubbles within metal tritide alloys is of high scientific and technological importance. Of interest is the ability to predict both the distribution of these bubbles and the manner in which these bubbles interact at a critical concentration of helium-to-metal atoms to produce an accelerated release of helium gas. One technique that has been used in the past to model these materials, and again revisited in this research, is percolation theory. Previous efforts have used classical percolation theory to qualitatively and quantitatively model the behavior of interstitial helium atoms in a metal tritide lattice; however, higher fidelity models are needed to predict the distribution of helium bubbles and include features that capture the underlying physical mechanisms present in these materials. In this work, we enhance classical percolation theory by developing the dynamic point-source percolation model. This model alters the traditionally binary character of site occupation probabilities by enabling them to vary depending on proximity to existing occupied sites, i.e. nucleated bubbles. This revised model produces characteristics for one and two dimensional systems that are extremely comparable with measurements from three dimensional physical samples. Future directions for continued development of the dynamic model are also outlined.
Co-firing tests were conducted in a pilot-scale reactor at Sandia National Laboratories and in a boiler at the Hawaiian Commercial & Sugar factory at Puunene, Hawaii. Combustion tests were performed in the Sandia Multi-Fuel Combustor using Australian coal, whole fiber cane including tops and leaves processed at three different levels (milled only, milled and leached, and milled followed by leaching and subsequent milling), and fiber cane stripped of its tops and leaves and heavily processed through subsequent milling, leaching, and milling cycles. Testing was performed for pure fuels and for biomass co-firing with the coal at levels of 30% and 70% by mass. The laboratory tests revealed the following information: (1) The biomass fuels convert their native nitrogen into NO more efficiently than coal because of higher volatile content and more reactive nitrogen complexes. (2) Adding coal to whole fiber cane to reduce its tendency to form deposits should not adversely affect NO emissions. ( 3 ) Stripped cane does not offer a NO advantage over whole cane when co-fired with coal. During the field test, Sandia measured 0 2 , C02, CO, SO2, and NO concentrations in the stack and gas velocities near the superheater. Gas concentrations and velocities fluctuated more during biomass co-firing than during coal combustion. The mean 0 2 concentration was lower and the mean C02 concentration was higher during biomass co-firing than during coal combustion. When normalized to a constant exhaust 0 2 concentration, mean CO concentration was higher and mean NO concentration was lower for biomass co-firing than for coal. The SO2 concentration tracked the use of Bunker C fuel oil. When normalized by the amount of boiler energy input, the amounts of NO and SO2 formed were lower during biomass co-firing than during coal combustion. The difference between NOx trends in the lab and in the field are most likely a result of less effective heat and mass transfer in the boiler. Particles were sampled near the superheater tube using an impaction probe and were analyzed using scanning electron microscopy. Particle loading appeared higher for biomass co-firing than for coal combustion, especially for the smaller particle diameters. Laser-induced breakdown spectroscopy (LIBS) was used to detect silicon, aluminum, titanium, iron, calcium, magnesium, sodium, and potassium concentrations near the superheater. LIBS provided an abundant amount of real-time information. The major constituents of the fuel ash (silicon and aluminum) were also the major measured inorganic constituents of the combustion products. The combustion products were enriched in sodium relative to the fuel ash during all tests, and they were enriched in potassium for the biomass co-firing tests. Alkali metals are enriched because compounds containing these elements are more readily releasable into the combustion products than refractory components that remain in large particles such as silicon, aluminum, and titanium. Relative to the measured deposit chemistry, the combustion flows were enriched in iron, sodium, and potassium, constituents that are known to form fumes laden with fine particles and/or vapors. The LIBS results yield insight into the deposition mechanism: Impaction of larger particles dominates over fume deposition. The present application of LIBS reveals its potential to provide real-time field information on the deposition propensity of different fuels and the effects of different fuels and boiler operating conditions.
A multinational test program is in progress to quantify the aerosol particulates produced when a high energy density device, HEDD, impacts surrogate material and actual spent fuel test rodlets. This program provides needed data that are relevant to some sabotage scenarios in relation to spent fuel transport and storage casks, and associated risk assessments; the program also provides significant political benefits in international cooperation. We are quantifying the spent fuel ratio, SFR, the ratio of the aerosol particles released from HEDD-impacted actual spent fuel to the aerosol particles produced from surrogate materials, measured under closely matched test conditions. In addition, we are measuring the amounts, nuclide content, size distribution of the released aerosol materials, and enhanced sorption of volatile fission product nuclides onto specific aerosol particle size fractions. These data are crucial for predicting radiological impacts. This document includes a thorough description of the test program, including the current, detailed test plan, concept and design, plus a description of all test components, and requirements for future components and related nuclear facility needs. It also serves as a program status report as of the end of FY 2003. All available test results, observations, and analyses - primarily for surrogate material Phase 2 tests using cerium oxide sintered ceramic pellets are included. This spent fuel sabotage - aerosol test program is coordinated with the international Working Group for Sabotage Concerns of Transport and Storage Casks, WGSTSC, and supported by both the U.S. Department of Energy and Nuclear Regulatory Commission.
Bulk and surface energies are calculated for endmembers of the isostructural rhombohedral carbonate mineral family, including Ca, Cd, Co, Fe, Mg, Mn, Ni, and Zn compositions. The calculations for the bulk agree with the densities, bond distances, bond angles, and lattice enthalpies reported in the literature. The calculated energies also correlate with measured dissolution rates: the lattice energies show a log-linear relationship to the macroscopic dissolution rates at circumneutral pH. Moreover, the energies of ion pairs translated along surface steps are calculated and found to predict experimentally observed microscopic step retreat velocities. Finally, pit formation excess energies decrease with increasing pit size, which is consistent with the nonlinear dissolution kinetics hypothesized for the initial stages of pit formation.
The threat from biological weapons is assessed through both a comparative historical analysis of the patterns of biological weapons use and an assessment of the technological hurdles to proliferation and use that must be overcome. The history of biological weapons is studied to learn how agents have been acquired and what types of states and substate actors have used agents. Substate actors have generally been more willing than states to use pathogens and toxins and they have focused on those agents that are more readily available. There has been an increasing trend of bioterrorism incidents over the past century, but states and substate actors have struggled with one or more of the necessary technological steps. These steps include acquisition of a suitable agent, production of an appropriate quantity and form, and effective deployment. The technological hurdles associated with the steps present a real barrier to producing a high consequence event. However, the ever increasing technological sophistication of society continually lowers the barriers, resulting in a low but increasing probability of a high consequence bioterrorism event.
The traditional mono-color statistical pressure snake was modified to function on a color image with target errors defined in HSV color space. Large variations in target lighting and shading are permitted if the target color is only specified in terms of hue. This method works well with custom targets where the target is surrounded by a color of a very different hue. A significant robustness increase is achieved in the computer vision capability to track a specific target in an unstructured, outdoor environment. By specifying the target color to contain hue, saturation and intensity values, it is possible to establish a reasonably robust method to track general image features of a single color. This method is convenient to allow the operator to select arbitrary targets, or sections of a target, which have a common color. Further, a modification to the standard pixel averaging routine is introduced which allows the target to be specified not only in terms of a single color, but also using a list of colors. These algorithms were tested and verified by using a web camera attached to a personal computer.
A nonlinear visual servoing steering law is presented which is used to align a camera view with a visual target. A full color version of statistical pressure snakes is used to identify and track the target with a series of video frames. The nonlinear steering law provides camera-frame centric speed commands to a velocity based servo sub-system. To avoid saturating the subsystem, the commanded speeds are smoothly limited to remain within a finite range. Analytical error analysis is also provided illustrating how the two control gains contribute to the stiffness of the control. The algorithm is demonstrated on a pan and tilt camera system. The control law is able to smoothly realign the camera to point at the target.
Assume a target motion is visible in the video signal. Statistical pressure snakes are used to track a target specified by a single or a multitude of colors. These snakes define the target contour through a series of image plane coordinate points. This report outlines how to compute certain target degrees of freedom. The image contour can be used to efficiently compute the area moments of the target, which in return will yield the target center of mass, as well as the orientation of the target principle axes. If the target has a known shape such as begin rectangular or circular, then the dimensions of this shape can be estimated in units of image pixels. If the physical target dimensions are known apriori, then the measured target dimensions can be used to estimate the target depth.
Statistical pressure snakes are used to track a mono-color target in an unstructured environment using a video camera. The report discusses an algorithm to extract a bar code signal that is embedded within the target. The target is assumed to be rectangular in shape, with the bar code printed in a slightly different saturation and value in HSV color space. Thus, the visual snake, which primarily weighs hue tracking errors, will not be deterred by the presence of the color bar codes in the target. The bar code is generate with the standard 3 of 9 method. Using this method, the numeric bar codes reveal if the target is right-side-up or up-side-down.
Given a video image source, a statistical pressure snake is able to track a color target in real time. This report presents an algorithm that exploits the one-dimensional nature of the visual snake target outline. If the target resembles a four-sided polygon, then the four polygon sides are identified by mapping all image snake point coordinates into Hough space where lines become points. After establishing that four dominant lines are present in snake contour, the polygon corner points are estimated. The computation burden of this algorithm is of the N logN type. The advantage of this method is that it can provide real-time target corner estimates, even if the corners themselves might be occluded.
A new chemically-oriented mathematical model for the development step of the LIGA process is presented. The key assumption is that the developer can react with the polymeric resist material in order to increase the solubility of the latter, thereby partially overcoming the need to reduce the polymer size. The ease with which this reaction takes place is assumed to be determined by the number of side chain scissions that occur during the x-ray exposure phase of the process. The dynamics of the dissolution process are simulated by solving the reaction-diffusion equations for this three-component, two-phase system, the three species being the unreacted and reacted polymers and the solvent. The mass fluxes are described by the multicomponent diffusion (Stefan-Maxwell) equations, and the chemical potentials are assumed to be given by the Flory-Huggins theory. Sample calculations are used to determine the dependence of the dissolution rate on key system parameters such as the reaction rate constant, polymer size, solid-phase diffusivity, and Flory-Huggins interaction parameters. A simple photochemistry model is used to relate the reaction rate constant and the polymer size to the absorbed x-ray dose. The resulting formula for the dissolution rate as a function of dose and temperature is ?t to an extensive experimental data base in order to evaluate a set of unknown global parameters. The results suggest that reaction-assisted dissolution is very important at low doses and low temperatures, the solubility of the unreacted polymer being too small for it to be dissolved at an appreciable rate. However, at high doses or at higher temperatures, the solubility is such that the reaction is no longer needed, and dissolution can take place via the conventional route. These results provide an explanation for the observed dependences of both the dissolution rate and its activation energy on the absorbed dose.
This report describes the methodology, analysis and conclusions of a preliminary assessment carried out for activities and operations at Sandia National Laboratories Building 878, Manufacturing Science and Technology, Organization 14100. The goal of this assessment is to evaluate processes being carried out within the building to determine ways to reduce waste generation and resource use. The ultimate purpose of this assessment is to analyze and prioritize processes within Building 878 for more in-depth assessments and to identify projects that can be implemented immediately.
The Lubkin solution for two spheres pressed together and then subjected to a monotonically increasing axial couple is examined numerically. The Deresiewicz asymptotic solution is compared to the full solution and its utility is evaluated. Alternative approximations for the Lubkin solution are suggested and compared. One approximation is a Pade rational function which matches the analytic solution over all rotations. The other is an exponential approximation that reproduces the asymptotic values of the analytic solution at infinitesimal and infinite rotations. Finally, finite element solutions for the Lubkin problem are compared with the exact and approximate solutions.
A trace explosives detection system typically contains three subsystems: sample collection, preconcentration, and detection. Sample collection of trace explosives (vapor and particulate) through large volumes of airflow helps reduce sampling time while increasing the amount of dilute sample collected. Preconcentration of the collected sample before introduction into the detector improves the sensitivity of the detector because of the increase in sample concentration. By combining large-volume sample collection and preconcentration, an improvement in the detection of explosives is possible. Large-volume sampling and preconcentration is presented using a systems level approach. In addition, the engineering of large-volume sampling and preconcentration for the trace detection of explosives is explained.
A two-year effort focused on applying ASCI technology developed for the analysis of weapons systems to the state-of-the-art accident analysis of a nuclear reactor system was proposed. The Sandia SIERRA parallel computing platform for ASCI codes includes high-fidelity thermal, fluids, and structural codes whose coupling through SIERRA can be specifically tailored to the particular problem at hand to analyze complex multiphysics problems. Presently, however, the suite lacks several physics modules unique to the analysis of nuclear reactors. The NRC MELCOR code, not presently part of SIERRA, was developed to analyze severe accidents in present-technology reactor systems. We attempted to: (1) evaluate the SIERRA code suite for its current applicability to the analysis of next generation nuclear reactors, and the feasibility of implementing MELCOR models into the SIERRA suite, (2) examine the possibility of augmenting ASCI codes or alternatives by coupling to the MELCOR code, or portions thereof, to address physics particular to nuclear reactor issues, especially those facing next generation reactor designs, and (3) apply the coupled code set to a demonstration problem involving a nuclear reactor system. We were successful in completing the first two in sufficient detail to determine that an extensive demonstration problem was not feasible at this time. In the future, completion of this research would demonstrate the feasibility of performing high fidelity and rapid analyses of safety and design issues needed to support the development of next generation power reactor systems.
Proposed for publication in IEEE Transactions on Antennas and Propagation.
A new finite-element time-domain (FETD) volumetric plane-wave excitation method for use with a total- and scattered-field decomposition (TSFD) is rigorously described. This method provides an alternative to the traditional Huygens surface approaches commonly used to impress the incident field into the total-field region. Although both the volumetric and Huygens surface formulations theoretically provide for zero leakage of the impressed wave into the scattered-field region, the volumetric method provides a simple path to numerically realize this. In practice, the level of leakage for the volumetric scheme is determined by available computer precision, as well as the residual of the matrix solution. In addition, the volumetric method exhibits nearly zero dispersion error with regard to the discrete incident field.
A linear elastic constitutive equation for modeling fiber-reinforced laminated composites via shell elements is specified. The effects of transverse shear are included using first-order shear deformation theory. The proposed model is written in a rate form for numerical evaluation in the Sandia quasi-statics code ADAGIO and explicit dynamics code PRESTO. The equation for the critical time step needed for explicit dynamics is listed assuming that a flat bilinear Mindlin shell element is used in the finite element representation. Details of the finite element implementation and usage are given. Finally, some of the verification examples that have been included in the ADAGIO regression test suite are presented.
We report a novel packing mode specific to the cis unsaturated hydrocarbon chain in the title compound, a self-assembled layered double hydroxide-surfactant hybrid nanomaterial, and its influence on crystallite morphology and structure. The kink imposed by the cis double bond in oleate leads to partial overlap between chains on adjacent layers, with incomplete space filling, in contrast to the more usual (and more efficient) mono- and bilayer packings exhibited by the trans analogues. Incorporation of surfactant into the growing crystallite leads to a reversal of the usual LDH growth habit and results in crystallite shapes featuring ribbonlike sheets. The thermal decomposition behavior of the as-prepared organic/inorganic nanocomposites in air and N{sub 2} is described.
This document describes the main functionalities of the Amesos package, version 1.0. Amesos, available as part of Trilinos 4.0, provides an object-oriented interface to several serial and parallel sparse direct solvers libraries, for the solution of the linear systems of equations A X = B where A is a real sparse, distributed matrix, defined as an EpetraRowMatrix object, and X and B are defined as EpetraMultiVector objects. Amesos provides a common look-and-feel to several direct solvers, insulating the user from each package's details, such as matrix and vector formats, and data distribution.
The Trilinos Project is an effort to facilitate the design, development, integration and ongoing support of mathematical software libraries. The goal of the Trilinos Project is to develop parallel solver algorithms and libraries within an object-oriented software framework for the solution of large-scale, complex multiphysics engineering and scientific applications. The emphasis is on developing robust, scalable algorithms in a software framework, using abstract interfaces for flexible interoperability of components while providing a full-featured set of concrete classes that implement all the abstract interfaces. This document introduces the use of Trilinos, version 4.0. The presented material includes, among others, the definition of distributed matrices and vectors with Epetra, the iterative solution of linear systems with AztecOO, incomplete factorizations with IF-PACK, multilevel and domain decomposition preconditioners with ML, direct solution of linear system with Amesos, and iterative solution of nonlinear systems with NOX. The tutorial is a self-contained introduction, intended to help computational scientists effectively apply the appropriate Trilinos package to their applications. Basic examples are presented that are fit to be imitated. This document is a companion to the Trilinos User's Guide [20] and Trilinos Development Guides [21,22]. Please note that the documentation included in each of the Trilinos' packages is of fundamental importance.
As part of a study of carbon-tritium co-deposition, we carried out an experiment on DIII-D involving a toroidally symmetric injection of {sup 13}CH{sub 4} at the top of a LSN discharge. A Monte Carlo code, DIVIMP-HC, which includes molecular breakup of hydrocarbons, was used to model the region near the puff. The interpretive analysis indicates a parallel flow in the SOL of M {parallel} {approx} 0.4 directed toward the inner divertor. The CH{sub 4} is ionized in the periphery of the SOL and so the particle confinement time, T{sub C}, is not high, only {approx} 5 ms, and about 4X lower than if the CH{sub 4} were ionized at the separatrix. For such a wall injection location, however, approximately 60-75% of the CH{sub 4} gets ionized to C{sup +}, C{sup 2+}, etc., and is efficiently transported along the SOL to the inner divertor, trapping hydrogen by co-deposition there.
ML is a multigrid preconditioning package intended to solve linear systems of equations Az = b where A is a user supplied n x n sparse matrix, b is a user supplied vector of length n and x is a vector of length n to be computed. ML should be used on large sparse linear systems arising from partial differential equation (PDE) discretizations. While technically any linear system can be considered, ML should be used on linear systems that correspond to things that work well with multigrid methods (e.g. elliptic PDEs). ML can be used as a stand-alone package or to generate preconditioners for a traditional iterative solver package (e.g. Krylov methods). We have supplied support for working with the AZTEC 2.1 and AZTECOO iterative package [15]. However, other solvers can be used by supplying a few functions. This document describes one specific algebraic multigrid approach: smoothed aggregation. This approach is used within several specialized multigrid methods: one for the eddy current formulation for Maxwell's equations, and a multilevel and domain decomposition method for symmetric and non-symmetric systems of equations (like elliptic equations, or compressible and incompressible fluid dynamics problems). Other methods exist within ML but are not described in this document. Examples are given illustrating the problem definition and exercising multigrid options.
There is a great need for robust, defect-free, highly selective molecular sieve (zeolite) thin film membranes for light gas molecule separations in hydrogen fuel production from CH{sub 4} or H{sub 2}O sources. In particular, we are interested in (1) separating and isolating H{sub 2} from H{sub 2}O and CH{sub 4}, CO, CO{sub 2}, O{sub 2}, N{sub 2} gases; (2) water management in PEMs and (3) as a replacement for expensive Pt catalysts needed for PEMs. Current hydrogen separation membranes are based on Pd alloys or on chemically and mechanically unstable organic polymer membranes. The use of molecular sieves brings a stable (chemically and mechanically stable) inorganic matrix to the membrane [1-3]. The crystalline frameworks have 'tunable' pores that are capable of size exclusion separations. The frameworks are made of inorganic oxides (e.g., silicates, aluminosilicates, and phosphates) that bring different charge and electrostatic attraction forces to the separation media. The resultant materials have high separation abilities plus inherent thermal stability over 600 C and chemical stability. Furthermore, the crystallographically defined (<1 {angstrom} deviation) pore sizes and shapes allow for size exclusion of very similarly sized molecules. In contrast, organic polymer membranes are successful based on diffusion separations, not size exclusion. We envision the impact of positive results from this project in the near term with hydrocarbon fuels, and long term with biomass fuels. There is a great need for robust, defect-free, highly selective molecular sieve (zeolite) thin film membranes for light gas molecule separations in hydrogen fuel production from CH{sub 4} or H{sub 2}O sources. They contain an inherent chemical, thermal and mechanical stability not found in conventional membrane materials. Our goal is to utilize those zeolitic qualities in membranes for the separation of light gases, and to eventually partner with industry to commercialize the membranes. To date, we have successfully: (1) Demonstrated (through synthesis, characterization and permeation testing) both the ability to synthesize defect-free zeolitic membranes and use them as size selective gas separation membranes; these include aluminosilicates and silicates; (2) Built and operated our in-house light gas permeation unit; we have amended it to enable testing of H{sub 2}S gases, mixed gases and at high temperatures. We are initiating further modification by designing and building an upgraded unit that will allow for temperatures up to 500 C, steady-state vs. pressure driven permeation, and mixed gas resolution through GC/MS analysis; (3) Have shown in preliminary experiments high selectivity for H{sub 2} from binary and industrially-relevant mixed gas streams under low operating pressures of 16 psig; (4) Synthesized membranes on commercially available oxide and composite disks (this is in addition to successes we have in synthesizing zeolitic membranes to tubular supports [9]); and (5) Signed a non-disclosure agreement with industrial partner G. E. Dolbear & Associates, Inc., and have ongoing agreements with Pall Corporation for in-kind support supplies and interest in scale-up for commercialization.
This report describes the findings of the effort initiated by the Arab Science and Technology Foundation and the Cooperative Monitoring Center at Sandia National Laboratories to identify, contact, and engage members of the Iraqi science and technology (S&T) community. The initiative is divided into three phases. The first phase, the survey of the Iraqi scientific community, shed light on the most significant current needs in the fields of science and technology in Iraq. Findings from the first phase will lay the groundwork for the second phase that includes the organization of a workshop to bring international support for the initiative, and simultaneously decides on an implementation mechanism. Phase three involves the execution of outcomes of the report as established in the workshop. During Phase 1 the survey team conducted a series of trips to Iraq during which they had contact with nearly 200 scientists from all sections of the country, representing all major Iraqi S&T specialties. As a result of these contacts, the survey team obtained over 450 project ideas from Iraqi researchers. These projects were revised and analyzed to identify priorities and crucial needs. After refinement, the result is approximately 170 project ideas that have been categorized according to their suitability for (1) developing joint research projects with international partners, (2) engaging Iraqi scientists in solving local problems, and (3) developing new business opportunities. They have also been ranked as to high, medium, or low priority.