The energies of adsorbed H and D recoiled from tungsten surfaces during bombardment with 3 keV Ne{sup +} at oblique angles of incidence were measured. The energy spectra show structure that extends above the elastic recoil energy. We find that the high-energy structure results from multiple collisions, namely recoil of a H isotope followed by scattering from an adjacent W atom, and vice versa. This scattering assisted recoil process is especially prevalent for H isotopes adsorbed on W, owing to the large mass difference between the scattering partners. Such processes will tend to enhance H isotope recycling from plasma-facing W surfaces and reduce energy transfer to the W substrate.
Two heuristic strategies intended to enhance the performance of the generalized global basis (GGB) method [H. Waisman, J. Fish, R.S. Tuminaro, J. Shadid, The Generalized Global Basis (GGB) method, International Journal for Numerical Methods in Engineering 61(8), 1243-1269] applied to nonlinear systems are presented. The standard GGB accelerates a multigrid scheme by an additional coarse grid correction that filters out slowly converging modes. This correction requires a potentially costly eigen calculation. This paper considers reusing previously computed eigenspace information. The GGB? scheme enriches the prolongation operator with new eigenvectors while the modified method (MGGB) selectively reuses the same prolongation. Both methods use the criteria of principal angles between subspaces spanned between the previous and current prolongation operators. Numerical examples clearly indicate significant time savings in particular for the MGGB scheme.
We consider linear systems arising from the use of the finite element method for solving scalar linear elliptic problems. Our main result is that these linear systems, which are symmetric and positive semidefinite, are well approximated by symmetric diagonally dominant matrices. Our framework for defining matrix approximation is support theory. Significant graph theoretic work has already been developed in the support framework for preconditioners in the diagonally dominant case, and in particular it is known that such systems can be solved with iterative methods in nearly linear time. Thus, our approximation result implies that these graph theoretic techniques can also solve a class of finite element problems in nearly linear time. We show that the support number bounds, which control the number of iterations in the preconditioned iterative solver, depend on mesh quality measures but not on the problem size or shape of the domain.
A family of microporous phases with compositions Na{sub 2}Nb{sub 2-x}Ti{sub x}O{sub 6-x}(OH){sub x} {center_dot} H{sub 2}O (0 {le} x {le} 0.4) transform to Na{sub 2}Nb{sub 2-x}Ti{sub x}O{sub 6-0.5x} perovskites upon heating. In this study, we have measured the enthalpies of formation of the microporous phases and their corresponding perovskites from the constituent oxides and from the elements by drop solution calorimetry in 3Na{sub 2}O {center_dot} 4MoO{sub 3} solvent at 974 K. As Ti/Nb increases, the enthalpies of formation for the microporous phases become less exothermic up to x = {approx}0.2 but then more exothermic thereafter. In contrast, the formation enthalpies for the corresponding perovskites become less exothermic across the series. The energetic disparity between the two series can be attributed to their different mechanisms of ionic substitutions: Nb{sup 5+} + O{sup 2-} {yields} Ti{sup 4+} + OH{sup -} for the microporous phases and Nb{sup 5+} {yields} Ti{sup 4+} + 0.5 V{sub O}** for the perovskites. From the calorimetric data for the two series, the enthalpies of the dehydration reaction, Na{sub 2}Nb{sub 2-x}Ti{sub x}O{sub 6-x}(OH){sub x} {center_dot} H{sub 2}O {yields} Na{sub 2}Nb{sub 2-x}Ti{sub x}O{sub 6-0.5X} + H{sub 2}O, have been derived, and their implications for phase stability at the synthesis conditions are discussed.
Analytic solutions are useful for code verification. Structural vibration codes approximate solutions to the eigenvalue problem for the linear elasticity equations (Navier's equations). Unfortunately the verification method of 'manufactured solutions' does not apply to vibration problems. Verification books (for example [2]) tabulate a few of the lowest modes, but are not useful for computations of large numbers of modes. A closed form solution is presented here for all the eigenvalues and eigenfunctions for a cuboid solid with isotropic material properties. The boundary conditions correspond physically to a greased wall.
We report on unique particle-in-cell simulations to understand the relativistic electron beam thermalization and subsequent heating of highly compressed plasmas. The simulations yield heated core parameters in good agreement with the GEKKO-PW experimental measurements, given reasonable assumptions of laser-to-electron coupling efficiency and the distribution function of laser-produced electrons. The classical range of the hot electrons exceeds the mass density-core diameter product {rho}L by a factor of several. Anomalous stopping appears to be present and is created by the growth and saturation of an electromagnetic filamentation mode that generates a strong back-EMF impeding hot electrons on the injection side of the density maxima.
An empirical model for investigating the behavior of CaCO{sub 3} polymorphs incorporating a shell model for oxygen has been created. The model was constructed by fitting to: the structure of aragonite and calcite; their elastic, static and high-frequency dielectric constants; phonon frequencies at the wave vectors [1/2 0 2] and [0 0 0] of calcite; and vibrational frequencies of the carbonate deformation modes of calcite. The high-pressure phase transition between calcite I and II is observed. The potentials for the CO{sub 3} group were transferred to other carbonates, by refitting the interaction between CO{sub 3} and the cation to both the experimental structures and their bulk modulus, creating a set of potentials for calculating the properties of a wide range of carbonate materials. Defect energies of substitutional cation defects were analyzed for calcite and aragonite phases. The results were rationalized by studying the structure of calcite and aragonite in greater detail.
Recent experiments have shown that in the oxygen isotopic exchange reaction for O({sup 1}D) + CO{sub 2} the elastic channel is approximately 50% that of the inelastic channel [Perri et al., 2003]. We propose an analogous oxygen atom exchange reaction for the isoelectronic O({sup 1}D) + N{sub 2}O system to explain the mass-independent isotopic fractionation (MIF) in atmospheric N{sub 2}O. We apply quantum chemical methods to compute the energetics of the potential energy surfaces on which the O({sup 1}D) + N{sub 2}O reaction occurs. Preliminary modeling results indicate that oxygen isotopic exchange via O({sup 1}D) + N{sub 2}O can account for the MIF oxygen anomaly if the oxygen atom isotopic exchange rate is 30-50% that of the total rate for the reactive channels.
We present the source code for three MATLAB classes for manipulating tensors in order to allow fast algorithm prototyping. A tensor is a multidimensional or Nway array. This is a supplementary report; details on using this code are provided separately in SAND-XXXX.
The collapse of the Soviet Union in 1991 left the legacy of the USSR weapons complex with an estimated 50 nuclear, chemical, and biological weapons cities containing facilities responsible for research, production, maintenance, and destruction of the weapons stockpile. The Russian Federation acquired ten such previously secret, closed nuclear weapons complex cities. Unfortunately, a lack of government funding to support these facilities resulted in non-payment of salaries to employees and even plant closures, which led to an international fear of weapons material and knowledge proliferation. This dissertation analyzes migration in 33 regions of the Russian Federation, six of which contain the ten closed nuclear weapons complex cities. This study finds that the presence of a closed nuclear city does not significantly influence migration. However, the factors that do influence migration are statistically different in regions containing closed nuclear cities compared to regions without closed nuclear cities. Further, these results show that the net rate of migration has changed across the years since the break up of the Soviet Union, and that the push and pull factors for migration have changed across time. Specifically, personal and residential factors had a significant impact on migration immediately following the collapse of the Soviet Union, but economic infrastructure and societal factors became significant in later years. Two significant policy conclusions are derived from this research. First, higher levels of income are found to increase outmigration from regions, implying that programs designed to prevent migration by increasing incomes for closed city residents may be counter-productive. Second, this study finds that programs designed to increase capital and build infrastructure in the new Russian Federation will be more effective for employing scientists and engineers from the weapons complex, and consequently reduce the potential for emigration of potential proliferants.
Plasma and sheath structure around a rf excited stepped electrode is investigated. Laser-induced fluorescence dip spectroscopy is used to spatially resolve sheath fields in an argon discharge while optical emission and laser-induced fluorescence are used to measure the spatial structure of the surrounding discharge for various discharge conditions and step-junction configurations. The presence of the step perturbs the spatial structure of the fields around the step as well as the excitation in the region above the step.
Its large cross section for absorption of thermal neutrons has made {sup 10}B a frequent candidate for use in neutron detectors. Here a boron-carbide-based thermoelectric device for the detection of a thermal-neutron flux is proposed. The very high melting temperatures and the radiation tolerance of boron carbides made them suitable for use within hostile environments (e.g., within nuclear reactors). The large anomalous Seebeck coefficients of boron carbides are exploited in proposing a relatively sensitive detector of the local heating that follows the absorption of a neutron by a {sup 10}B nucleus in a boron carbide.
Flash x-ray radiography has undergone a transformation in recent years with the resurgence of interest in compact, high intensity pulsed-power-driven electron beam sources. The radiographic requirements and the choice of a consistent x-ray source determine the accelerator parameters, which can be met by demonstrated Induction Voltage Adder technologies. This paper reviews the state of the art and the recent advances which have improved performance by over an order of magnitude in beam brightness and radiographic utility.
We compare inexact Newton and coordinate descent methods for optimizing the quality of a mesh by repositioning the vertices, where quality is measured by the harmonic mean of the mean-ratio metric. The effects of problem size, element size heterogeneity, and various vertex displacement schemes on the performance of these algorithms are assessed for a series of tetrahedral meshes.
We performed atomistic simulations to study the effect of free surfaces on the yielding of gold nanowires. Tensile surface stresses on the surfaces of the nanowires cause them to contract along the length with respect to the bulk face-centered cubic lattice and induce compressive stress in the interior. When the cross-sectional area of a (100) nanowire is less than 2.45 nm x 2.45 nm, the wire yields under its surface stresses. Under external forces and surface stresses, nanowires yield via the nucleation and propagation of the {l_brace}111{r_brace}<112> partial dislocations. The magnitudes of the tensile and compressive yield stress of (100) nanowires increase and decrease, respectively, with a decrease of the wire width. The magnitude of the tensile yield stress is much larger than that of the compressive yield stress for small (100) nanowires, while for small <111> nanowires, tensile and compressive yield stresses have similar magnitudes. The critical resolved shear stress (RSS) by external forces depends on wire width, orientation and loading condition (tension vs. compression). However, the critical RSS in the interior of the nanowires, which is exerted by both the external force and the surface-stress-induced compressive stress, does not change significantly with wire width for same orientation and same loading condition, and can thus serve as a 'local' criterion. This local criterion is invoked to explain the observed size dependence of yield behavior and tensile/compressive yield stress asymmetry, considering surface stress effects and different slip systems active in tensile and compressive yielding.
Calore is the ASC code developed to model steady and transient thermal diffusion with chemistry and dynamic enclosure radiation. An integral part of the software development process is code verification, which addresses the question 'Are we correctly solving the model equations'? This process aids the developers in that it identifies potential software bugs and gives the thermal analyst confidence that a properly prepared input will produce satisfactory output. Grid refinement studies have been performed on problems for which we have analytical solutions. In this talk, the code verification process is overviewed and recent results are presented. Recent verification studies have focused on transient nonlinear heat conduction and verifying algorithms associated with (tied) contact and adaptive mesh refinement. In addition, an approach to measure the coverage of the verification test suite relative to intended code applications is discussed.
Three complex target penetration scenarios are run with a model developed by the U. S. Army Engineer Waterways Experiment Station, called PENCURV. The results are compared with both test data and a Zapotec model to evaluate PENCURV's suitability for conducting broad-based scoping studies on a variety of targets to give first order solutions to the problem of G-loading. Under many circumstances, the simpler, empirically based PENCURV model compares well with test data and the much more sophisticated Zapotec model. The results suggest that, if PENCURV were enhanced to include rotational acceleration in its G-loading computations, it would provide much more accurate solutions for a wide variety of penetration problems. Data from an improved PENCURV program would allow for faster, lower cost optimization of targets, test parameters and penetration bodies as Sandia National Laboratories continues in its evaluation of the survivability requirements for earth penetrating sensors and weapons.
There is currently a large research and development effort within the high-performance computing community on advanced parallel programming models. This research can potentially have an impact on parallel applications, system software, and computing architectures in the next several years. Given Sandia's expertise and unique perspective in these areas, particularly on very large-scale systems, there are many areas in which Sandia can contribute to this effort. This technical report provides a survey of past and present parallel programming model research projects and provides a detailed description of the Partitioned Global Address Space (PGAS) programming model. The PGAS model may offer several improvements over the traditional distributed memory message passing model, which is the dominant model currently being used at Sandia. This technical report discusses these potential benefits and outlines specific areas where Sandia's expertise could contribute to current research activities. In particular, we describe several projects in the areas of high-performance networking, operating systems and parallel runtime systems, compilers, application development, and performance evaluation.
We describe three MATLAB classes for manipulating tensors in order to allow fast algorithm prototyping. A tensor is a multidimensional or N-way array. We present a tensor class for manipulating tensors which allows for tensor multiplication and 'matricization.' We have further added two classes for representing tensors in decomposed format: cp{_}tensor and tucker{_}tensor. We demonstrate the use of these classes by implementing several algorithms that have appeared in the literature.
Geostatistical and non-geostatistical noise filtering methodologies, factorial kriging and a low-pass filter, and a region growing method are applied to analytic signal magnetometer images at two UXO contaminated sites to delineate UXO target areas. Overall delineation performance is improved by removing background noise. Factorial kriging slightly outperforms the low-pass filter but there is no distinct difference between them in terms of finding anomalies of interest.
Two 100 kW min{sup -1} (1.67 kW h{sup -1}) Li-ion battery energy storage systems (BESS) are described. The systems include a high-power Li-ion battery and a 100 kW power conditioning system (PCS). The battery consists of 12 modules of 12 series-connected Saft Li-ion VL30P cells. The stored energy of the battery ranges from 1.67 to 14 kW h{sup -1} and has an operating voltage window of 515-405 V (dc). Two complete systems were designed, built and successfully passed factory acceptance testing after which each was deployed in a field demonstration. The first demonstration used the system to supplement distributed microturbine generation and to provide load following capability. The system was run at its rated power level for 3 min, which exceeded the battery design goal by a factor of 3. The second demonstration used another system as a stand-alone uninterrupted power supply (UPS). The system was available (online) for 1146 h and ran for over 2 min.
We give processor-allocation algorithms for grid architectures, where the objective is to select processors from a set of available processors to minimize the average number of communication hops. The associated clustering problem is as follows: Given n points in R{sup d}, find a size-k subset with minimum average pairwise L{sub 1} distance.We present a natural approximation algorithm and show that it is a 7/4-approximation for 2D grids. In d dimensions, the approximation guarantee is 2 - 1/2d, which is tight. We also give a polynomial-time approximation scheme (PTAS) for constant dimension d and report on experimental results.
One critical aspect of any denuclearization of the Democratic People's Republic of Korea (DPRK) involves dismantlement of its nuclear facilities and management of their associated radioactive wastes. The decommissioning problem for its two principal operational plutonium facilities at Yongbyun, the 5MWe nuclear reactor and the Radiochemical Laboratory reprocessing facility, alone present a formidable challenge. Dismantling those facilities will create radioactive waste in addition to existing inventories of spent fuel and reprocessing wastes. Negotiations with the DPRK, such as the Six Party Talks, need to appreciate the enormous scale of the radioactive waste management problem resulting from dismantlement. The two operating plutonium facilities, along with their legacy wastes, will result in anywhere from 50 to 100 metric tons of uranium spent fuel, as much as 500,000 liters of liquid high-level waste, as well as miscellaneous high-level waste sources from the Radiochemical Laboratory. A substantial quantity of intermediate-level waste will result from disposing 600 metric tons of graphite from the reactor, an undetermined quantity of chemical decladding liquid waste from reprocessing, and hundreds of tons of contaminated concrete and metal from facility dismantlement. Various facilities for dismantlement, decontamination, waste treatment and packaging, and storage will be needed. The shipment of spent fuel and liquid high level waste out of the DPRK is also likely to be required. Nuclear facility dismantlement and radioactive waste management in the DPRK are all the more difficult because of nuclear nonproliferation constraints, including the call by the United States for 'complete, verifiable and irreversible dismantlement', or 'CVID'. It is desirable to accomplish dismantlement quickly, but many aspects of the radioactive waste management cannot be achieved without careful assessment, planning and preparation, sustained commitment, and long completion times. The radioactive waste management problem in fact offers a prospect for international participation to engage the DPRK constructively. DPRK nuclear dismantlement, when accompanied with a concerted effort for effective radioactive waste management, can be a mutually beneficial goal.
Sandia and Rontec have developed an annular, 12-element, 60 mm{sup 2}, Peltier-cooled, translatable, silicon drift detector called the SDD-12. The body of the SDD-12 is only 22.8 mm in total thickness and easily fits between the sample and the upstream wall of the Sandia microbeam chamber. At a working distance of 1 mm, the solid angle is 1.09 sr. The energy resolution is 170 eV at count rates <40 kcps and 200 eV for rates of 1 Mcps. X-ray count rates must be maintained below 50 kcps when protons are allowed to strike the full area of the SDD. Another innovation with this new {mu}PIXE system is that the data are analyzed using Sandia's Automated eXpert Spectral Image Analysis (AXSIA).
This project will attempt to develop a new family of inorganic crystalline porous materials under IMF that will lead to improvement of energy efficiency and productivity via improved separations. Initially this project will be focused on materials for the separation of linear from branched hydrocarbons. However, it is anticipated that the results will provide the basis of knowledge to enable this technology to be applied toward additional hydrocarbon and chemical separations. Industrial involvement from Goodyear and Burns & McDonnell provides needed direction for solving real industrial problems, which will find application throughout the US chemical and petroleum industries.
A microswitch utilizing thermoelectric MEMS actuators is being designed, fabricated, and characterized. The switch is intended to switch >1000 VDC with over 100 gigaohms off-state resistance. The main challenge in designing these switches is determining a contact electrode configuration with the ability to stand off high voltages, while still being able to bridge the contact gap using MEMS actuators. Extensive high voltage breakdown testing has confirmed that the breakdown response for planar MEMS polysilicon devices is similar to the published response of larger metal electrodes across single small air gaps (0.5 to 10 um). Investigations of breakdown response in planar electrode configurations with multiple gaps show promising results for high voltage switching.
A deterministic algorithm for enumeration of transmembrane protein folds is presented. Using a set of sparse pairwise atomic distance constraints (such as those obtained from chemical cross-linking, FRET, or dipolar EPR experiments), the algorithm performs an exhaustive search of secondary structure element packing conformations distributed throughout the entire conformational space. The end result is a set of distinct protein conformations, which can be scored and refined as part of a process designed for computational elucidation of transmembrane protein structures.
Autonomous bio-chemical agent detectors require sample preparation involving multiplex fluid control. We have developed a portable microfluidic pump array for metering sub-microliter volumes at flowrates of 1-100 {micro}L/min. Each pump is composed of an electrokinetic (EK) pump and high-voltage power supply with 15-Hz feedback from flow sensors. The combination of high pump fluid impedance and active control results in precise fluid metering with nanoliter accuracy. Automated sample preparation will be demonstrated by labeling proteins with fluorescamine and subsequent injection to a capillary gel electrophoresis (CGE) chip.
Natural fractures in Jurassic through Tertiary rock units of the Raton Basin locally contain conjugate shear fractures that are mechanically compatible with associated extension fractures, i.e., they have a bisector to the acute angle that is parallel to the strike of associated extension fractures, normal to the thrust front at the western margin of the basin. Both sets of fractures are therefore interpreted to have formed during Laramide-age thrusting from west to east that formed the Sangre de Cristo Mountains and subsequently the foreland Raton Basin, and that imposed strong east-west compressive stresses onto the strata filling the basin. This pattern is not universal, however. Anomalous NNE-SSW striking fractures locally dominate strata close to the thrust front, and fracture patterns are irregular in strata associated with anticlinal structures within the basin. Of special interest are strike-slip style conjugate shear fractures within Dakota Sandstone outcrops 60 miles to the east of the thrust front. Mohr-Coulomb failure diagrams are utilized to describe how these formed as well as how two distinctly different types of fractures can be formed in the same basin under the same regional tectonic setting and at the same time. The primary controls in this interpretation are simply the mechanical properties of the specific rock units and the depth of burial rather than significant changes in the applied stress.
We provide an algorithm and analysis of a high order projection scheme for time integration of the incompressible Navier-Stokes equations (NSE). The method is based on a projection onto the subspace of divergence-free (incompressible) functions interleaved with a Krylov-based exponential time integration (KBEI). These time integration methods provide a high order accurate, stable approach with many of the advantages of explicit methods, and can reduce the computational resources over conventional methods. The method is scalable in the sense that the computational costs grow linearly with problem size. Exponential integrators, used typically to solve systems of ODEs, utilize matrix vector products of the exponential of the Jacobian on a vector. For large systems, this product can be approximated efficiently by Krylov subspace methods. However, in contrast to explicit methods, KBEIs are not restricted by the time step. While implicit methods require a solution of a linear system with the Jacobian, KBEIs only require matrix vector products of the Jacobian. Furthermore, these methods are based on linearization, so there is no non-linear system solve at each time step. Differential-algebraic equations (DAEs) are ordinary differential equations (ODEs) subject to algebraic constraints. The discretized NSE constitute a system of DAEs, where the incompressibility condition is the algebraic constraint. Exponential integrators can be extended to DAEs with linear constraints imposed via a projection onto the constraint manifold. This results in a projected ODE that is integrated by a KBEI. In this approach, the Krylov subspace satisfies the constraint, hence the solution at the advanced time step automatically satisfies the constraint as well. For the NSE, the projection onto the constraint is typically achieved by a projection induced by the L{sup 2} inner product. We examine this L{sup 2} projection and an H{sup 1} projection induced by the H{sup 1} semi-inner product. The H{sup 1} projection has an advantage over the L{sup 2} projection in that it retains tangential Dirichlet boundary conditions for the ow. Both the H{sup 1} and L{sup 2} projections are solutions to saddle point problems that are efficiently solved by a preconditioned Uzawa algorithm.