Given a graph where each vertex is assigned a generation or consumption volume, we try to bisect the graph so that each part has a significant generation/consumption mismatch, and the cutsize of the bisection is small. Our motivation comes from the vulnerability analysis of distribution systems such as the electric power system. We show that the constrained version of the problem, where we place either the cutsize or the mismatch significance as a constraint and optimize the other, is NP-complete, and provide an integer programming formulation. We also propose an alternative relaxed formulation, which can trade-off between the two objectives and show that the alternative formulation of the problem can be solved in polynomial time by a maximum flow solver. Our experiments with benchmark electric power systems validate the effectiveness of our methods.
Many problems of practical importance involve ductile materials that undergo very large strains, in many cases to the point of failure. Examples include structures subjected to impact or blast loads, energy absorbing devices subjected to significant crushing, cold-forming manufacturing processes and others. One of the most fundamental pieces of data that is required in the analysis of this kind of problems is the fit of the uniaxial stress-strain curve of the material. A series of experiments where mild steel plates were punctured with a conical indenter provided a motivation to characterize the true stress-strain curve until the point of failure of this material, which displayed significant ductility. The hardening curve was obtained using a finite element model of the tensile specimens that included a geometric imperfection in the form of a small reduction in the specimen width to initiate necking. An automated procedure iteratively adjusted the true stress-strain curve fit used as input until the predicted engineering stress-strain curve matched experimental measurements. Whereas the fitting is relatively trivial prior to reaching the ultimate engineering stress, the fit of the softening part of the engineering stress-stain curve is highly dependent on the finite element parameters such as element formulation and initial geometry. Results by two hexahedral elements are compared. The first is a standard, under-integrated, uniform-strain element with hourglass control. The second is a modified selectively-reduced-integration element. In addition, the effects of element size, aspect ratio and hourglass control characteristics are investigated. The effect of adaptively refining the mesh based on the aspect ratio of the deformed elements is also considered. The results of the study indicate that for the plate puncture problem, characterizing the material with the same element formulation and size as used in the plate models is beneficial. On the other hand, using different element formulations, sizes or initial aspect ratios can lead to unreliable results.
Several commercial computational fluid dynamics (CFD) codes now have the capability to analyze Eulerian two-phase flow using the Rohsenow nucleate boiling model. Analysis of boiling due to one-sided heating in plasma facing components (pfcs) is now receiving attention during the design of water-cooled first wall panels for ITER that may encounter heat fluxes as high as 5 MW/m2. Empirical thermalhydraulic design correlations developed for long fission reactor channels are not reliable when applied to pfcs because fully developed flow conditions seldom exist. Star-CCM+ is one of the commercial CFD codes that can model two-phase flows. Like others, it implements the RPI model for nucleate boiling, but it also seamlessly transitions to a volume-of-fluid model for film boiling. By benchmarking the results of our 3d models against recent experiments on critical heat flux for both smooth rectangular channels and hypervapotrons, we determined the six unique input parameters that accurately characterize the boiling physics for ITER flow conditions under a wide range of absorbed heat flux. We can now exploit this capability to predict the onset of critical heat flux in these components. In addition, the results clearly illustrate the production and transport of vapor and its effect on heat transfer in pfcs from nucleate boiling through transition to film boiling. This article describes the boiling physics implemented in CCM+ and compares the computational results to the benchmark experiments carried out independently in the United States and Russia. Temperature distributions agreed to within 10 C for a wide range of heat fluxes from 3 MW/m2 to 10 MW/m2 and flow velocities from 1 m/s to 10 m/s in these devices. Although the analysis is incapable of capturing the stochastic nature of critical heat flux (i.e., time and location may depend on a local materials defect or turbulence phenomenon), it is highly reliable in determining the heat flux where boiling instabilities begin to dominate. Beyond this threshold, higher heat fluxes lead to the boiling crisis and eventual burnout. This predictive capability is essential in determining the critical heat flux margin for the design of complex 3d components.
Microsystems packaging involves physically placing and electrically interconnecting a microelectronic device in a package that protects it from and interfaces it with the outside world. When the device requires a hermetic or controlled microenvironment, it is typically sealed within a cavity in the package. Sealing involves placing and attaching a lid, typically by welding, brazing, or soldering. Materials selection (e.g., the epoxy die attach), and process control (e.g., the epoxy curing temperature and time) are critical for reproducible and reliable microsystems packaging. This paper will review some hermetic and controlled microenvironment packaging at Sandia Labs, and will discuss materials, processes, and equipment used to package environmentally sensitive microelectronics (e.g., MEMS and sensors).
These slides describe different strategies for installing Python software. Although I am a big fan of Python software development, robust strategies for software installation remains a challenge. This talk describes several different installation scenarios. The Good: the user has administrative privileges - Installing on Windows with an installer executable, Installing with Linux application utility, Installing a Python package from the PyPI repository, and Installing a Python package from source. The Bad: the user does not have administrative privileges - Using a virtual environment to isolate package installations, and Using an installer executable on Windows with a virtual environment. The Ugly: the user needs to install an extension package from source - Installing a Python extension package from source, and PyCoinInstall - Managing builds for Python extension packages. The last item referring to PyCoinInstall describes a utility being developed for the COIN-OR software, which is used within the operations research community. COIN-OR includes a variety of Python and C++ software packages, and this script uses a simple plug-in system to support the management of package builds and installation.
It is well known that the continuous Galerkin method (in its standard form) is not locally conservative, yet many stabilized methods are constructed by augmenting the standard Galerkin weak form. In particular, the Variational Multiscale (VMS) method has achieved popularity for combating numerical instabilities that arise for mixed formulations that do not otherwise satisfy the LBB condition. Among alternative methods that satisfy local and global conservation, many employ Raviart-Thomas function spaces. The lowest order Raviart-Thomas finite element formulation (RT0) consists of evaluating fluxes over the midpoint of element edges and constant pressures within the element. Although the RT0 element poses many advantages, it has only been shown viable for triangular or tetrahedral elements (quadrilateral variants of this method do not pass the patch test). In the context of heterogenous materials, both of these methods have been used to model the mixed form of the Darcy equation. This work aims, in a comparative fashion, to evaluate the strengths and weaknesses of either approach for modeling Darcy flow for problems with highly varying material permeabilities and predominantly open flow boundary conditions. Such problems include carbon sequestration and enhanced oil recovery simulations for which the far-field boundary is typically described with some type of pressure boundary condition. We intend to show the degree to which the VMS formulation violates local mass conservation for these types of problems and compare the performance of the VMS and RT0 methods at boundaries between disparate permeabilities.
We present results of molecular dynamics simulations of the flocculation of model algae particles under shear. We study the evolution of the cluster size distribution as well as the steady-state distribution as a function of shear rates and algae interaction parameters. Algal interactions are modeled through a DLVO-type potential, a combination of a HS colloid potential (Everaers) and a yukawa/colloid electrostatic potential. The effect of hydrodynamic interactions on aggregation is explored. Cluster strucuture is determined from the algae-algae radial distribution function as well as the structure factor. DLVO parameters including size, salt concentration, surface potential, initial volume fraction, etc. are varied to model different species of algae under a variety of environmental conditions.
Hydrogen is proposed as an ideal carrier for storage, transport, and conversion of energy. However, its storage is a key problem in the development of hydrogen economy. Metal hydrides hold promise in effectively storing hydrogen. For this reason, metal hydrides have been the focus of intensive research. The chemical bonds in light metal hydrides are predominantly covalent, polar covalent or ionic. These bonds are often strong, resulting in high thermodynamic stability and low equilibrium hydrogen pressures. In addition, the directionality of the covalent/ionic bonds in these systems leads to large activation barriers for atomic motion, resulting in slow hydrogen sorption kinetics and limited reversibility. One method for enhancing reaction kinetics is to reduce the size of the metal hydrides to nano scale. This method exploits the short diffusion distances and constrained environment that exist in nanoscale hydride materials. In order to reduce the particle size of metal hydrides, mechanical ball milling is widely used. However, microscopic mechanisms responsible for the changes in kinetics resulting from ball milling are still being investigated. The objective of this work is to use metal organic frameworks (MOFs) as templates for the synthesis of nano-scale NaAlH4 particles, to measure the H2 desorption kinetics and thermodynamics, and to determine quantitative differences from corresponding bulk properties. Metal-organic frameworks (MOFs) offer an attractive alternative to traditional scaffolds because their ordered crystalline lattice provides a highly controlled and understandable environment. The present work demonstrates that MOFs are stable hosts for metal hydrides and their reactive precursors and that they can be used as templates to form metal hydride nanoclusters on the scale of their pores (1-2 nm). We find that using the MOF HKUST-1 as template, NaAlH4 nanoclusters as small as 8 formula units can be synthesized inside the pores. A detailed picture of the hydrogen desorption is investigated using a simultaneous thermogravimetric modulated-beam mass spectrometry instrument. The hydrogen desorption behavior of NaAlH4 nano-clusters is found to be very different from bulk NaAlH4. The bulk NaAlH4 desorbs about 70 wt% hydrogen {approx}250 C. In contrast, confinement of NaAlH4 within the MOF pores dramatically increases the rate of H2 desorption at lower temperatures. About {approx}80% of the total H2 desorbed from MOF-confined NaAlH4 is observed between 70 to 155 C. In addition to HKUST-1, we find that other MOFs (e.g. MIL-68 and MOF-5) can be infiltrated with hydrides (LiAlH4, LiBH4) or hydride precursors (Mg(C4H9)2 and LiC2H5) without degradation. By varying pore dimensions, metal centers, and the linkers of MOFs, it will be possible to determine whether the destabilization of metal hydrides is dictated only by the size of the metal hydride clusters, their local environment in a confined space, or by catalytic effects of the framework.
Light activated polymers, which are capable of mechanically responding to light, promise to offer exciting, innovative, and unique material capabilities. Such materials include: photo-radical mediated cleavage and reformation of the polymer backbone in cross-linked elastomers that results in local stress relaxation; photo-switching cross-links in shape memory polymers; and photo-isomerization of azobenzene groups contained in liquid crystal elastomers. In this paper, using our recent material model that couples multiphysical processes involved in light-activated polymers, we demonstrate that a variety of patterns can be created on light activated polymer thin films when coupling mechanical deformation with light irradiation. Here, the polymer thin film is first stretched uniaxially or biaxially. Light is then irradiated on the surface of the thin film. After light irradiation, removal external load partially recovers the initial stretching of the polymer thin film and induces patterns. The variation of the geometry of the patterns can be controlled by a variety of parameters such as initial stretching, light intensity, etc. Photo-patterning with light activated polymer therefore offers a novel way to create surface patterns.
We give the first combinatorial approximation algorithm for MaxCut that beats the trivial 0.5 factor by a constant. The main partitioning procedure is very intuitive, natural, and easily described. It essentially performs a number of random walks and aggregates the information to provide the partition. We can control the running time to get an approximation factor-running time tradeoff. We show that for any constant b > 1.5, there is an {tilde O}(n{sup b}) algorithm that outputs a (0.5 + {delta})-approximation for MaxCut, where {delta} = {delta}(b) is some positive constant. One of the components of our algorithm is a weak local graph partitioning procedure that may be of independent interest. Given a starting vertex i and a conductance parameter {phi}, unless a random walk of length {ell} = O(log n) starting from i mixes rapidly (in terms of {phi} and {ell}), we can find a cut of conductance at most {phi} close to the vertex. The work done per vertex found in the cut is sublinear in n.
Let C be a depth-3 circuit with n variables, degree d and top fanin k (called {Sigma}{Pi}{Sigma}(k, d, n) circuits) over base field F. It is a major open problem to design a deterministic polynomial time blackbox algorithm that tests if C is identically zero. Klivans & Spielman (STOC 2001) observed that the problem is open even when k is a constant. This case has been subjected to a serious study over the past few years, starting from the work of Dvir & Shpilka (STOC 2005). We give the first polynomial time blackbox algorithm for this problem. Our algorithm runs in time poly(n)d{sup k}, regardless of the base field. The only field for which polynomial time algorithms were previously known is F = Q (Kayal & Saraf, FOCS 2009, and Saxena & Seshadhri, FOCS 2010). This is the first blackbox algorithm for depth-3 circuits that does not use the rank based approaches of Karnin & Shpilka (CCC 2008). We prove an important tool for the study of depth-3 identities. We design a blackbox polynomial time transformation that reduces the number of variables in a {Sigma}{Pi}{Sigma}(k, d, n) circuit to k variables, but preserves the identity structure. Polynomial identity testing (PIT) is a major open problem in theoretical computer science. The input is an arithmetic circuit that computes a polynomial p(x{sub 1}, x{sub 2},..., x{sub n}) over a base field F. We wish to check if p is the zero polynomial, or in other words, is identically zero. We may be provided with an explicit circuit, or may only have blackbox access. In the latter case, we can only evaluate the polynomial p at various domain points. The main goal is to devise a deterministic blackbox polynomial time algorithm for PIT.
Capillary pinch-off results carried out with the Many-Body Dissipative Particle Dynamics (MDPD) method are compared with the two-phase continuum discretization of hydrodynamics. The MDPD method provides a mesoscale description of the liquid-gas interface -- molecules can be thought of as grouped in particles with modeled Brownian and dissipative effects. No liquid-gas interface is explicitly defined; surface properties, such as surface tension, result from the MDPD interaction parameters. In side-to-side comparisons, the behavior of the MDPD liquid is demonstrated to replicate the macroscale behavior (thin interface assumption) calculated by the Combined Level Set-Volume of Fluid (CLSVOF) method. For instance, in both the continuum and mesoscale discretizations the most unstable wavelength perturbation leads to pinch-off, whereas a smaller wavelength-to-diameter ratio, as expected, does not. The behavior of the virial pressure in MDPD will be discussed in relation to the hydrodynamic capillary pressure that results from the thin interface assumption.
The use of nanowires for thermoelectric energy generation has gained momentum in recent years as an approach to improve the figure of merit (ZT) due in part to larger phonon scattering at the boundary resulting in reduced thermal conductivity while electrical conductivity is not significantly affected. Silicon-germanium (SiGe) alloy nanowires are promising candidates to further reduce thermal conductivity by phonon scattering because bulk SiGe alloys already have thermal conductivity comparable to reported Si nanowires. In this work, we show that thermal and electrical conductivity can be measured for the same single nanowire eliminating the uncertainties in ZT estimation due to measuring the thermal conduction on one set of wires and the electrical conduction on another set. In order to do so, we use nanomanipulation to place vapor-liquid-solid boron-doped SiGe alloy nanowires on predefined surface structures. Furthermore, we developed a contact-annealing technique to achieve negligible electrical contact resistance for the placed nanowires that allows us, for the first time, to measure electrical and thermal properties on the same device. We observe that thermal conductivity for SiGe nanowires is dominated by alloy scattering for nanowires down to 100 nm in diameter between the temperature range 40-300 K. The estimated electronic contribution of the thermal conductivity as given by the Wiedemann-Franz relationship is about 1 order of magnitude smaller than the measured thermal conductivity which indicates that phonons carry a large portion of the heat even at such small dimensions.
Authentication between mobile devices in ad-hoc computing environments is a challenging problem. Without pre-shared knowledge, existing applications rely on additional communication methods, such as out-of-band or location-limited channels for device authentication. However, no formal analysis has been conducted to determine whether out-of-band channels are actually necessary. We answer this question through formal analysis, and use BAN logic to show that device authentication using a single channel is not possible.
Recent work at Sandia National Laboratories has focused on preparing strong predictive models for the simulation of ductile failure in metals. The focus of this talk is on the development of engineering-ready models that use a phenomenological approach to represent the ductile fracture processes. As such, an empirical tearing parameter that accounts for mean stress effects along the crack front is presented. A critical value of the tearing parameter is used in finite element calculations as the criterion for crack growth. Regularization is achieved with three different methods and the results are compared. In the first method, upon reaching the critical tearing, the stress within a solid element is decayed by uniformly shrinking the yield surface over a user specified amount of strain. This yields mesh-size dependent results. As a second method for regularization, cohesive surface elements are inserted using an automatic remeshing technique. In the third method, strain-localization elements are inserted with the automated remeshing.
The swing equations for renewable generators connected to the grid are developed and a wind turbine is used as an example. The swing equations for the renewable generators are formulated as a natural Hamiltonian system with externally applied non-conservative forces. A two-step process referred to as Hamiltonian Surface Shaping and Power Flow Control (HSSPFC) is used to analyze and design feedback controllers for the renewable generators system. This formulation extends previous results on the analytical verification of the Potential Energy Boundary Surface (PEBS) method to nonlinear control analysis and design and justifies the decomposition of the system into conservative and non-conservative systems to enable a two-step, serial analysis and design procedure. The first step is to analyze the system as a conservative natural Hamiltonian system with no externally applied non-conservative forces. The Hamiltonian surface of the swing equations is related to the Equal-Area Criterion and the PEBS method to formulate the nonlinear transient stability problem. This formulation demonstrates the effectiveness of proportional feedback control to expand the stability region. The second step is to analyze the system as natural Hamiltonian system with externally applied non-conservative forces. The time derivative of the Hamiltonian produces the work/rate (power flow) equation which is used to ensure balanced power flows from the renewable generators to the loads. The Second Law of Thermodynamics is applied to the power flow equations to determine the stability boundaries (limit cycles) of the renewable generators system and enable design of feedback controllers that meet stability requirements while maximizing the power generation and flow to the load. Necessary and sufficient conditions for stability of renewable generators systems are determined based on the concepts of Hamiltonian systems, power flow, exergy (the maximum work that can be extracted from an energy flow) rate, and entropy rate. This paper will present the analysis and numerical simulation results for two nonlinear control design examples that include: (1) the One-Machine Infinite Bus (OMIB) system with a Unified Power Flow Controller (UPFC) and (2) the swing equation for a wind turbine connected to an infinite bus through a UPFC to determine the required performance of the UPFC to enable the maximum power output of a wind turbine subject to stochastic inputs while meeting the power system constraints on frequency and phase. The energy storage requirements will also be identified from the UPFC and/or FACTS devices while working in combination with the wind turbine.
The design of new materials with specific physical, chemical, or biological properties is a central goal of much research in materials and medicinal sciences. Except for the simplest and most restricted cases brute-force computational screening of all possible compounds for interesting properties is beyond any current capacity due to the combinatorial nature of chemical compound space (set of stoichiometries and configurations). Consequently, when it comes to computationally optimizing more complex systems, reliable optimization algorithms must not only trade-off sufficient accuracy and computational speed of the models involved, they must also aim for rapid convergence in terms of number of compounds 'visited'. I will give an overview on recent progress on alchemical first principles paths and gradients in compound space that appear to be promising ingredients for more efficient property optimizations. Specifically, based on molecular grand canonical density functional theory an approach will be presented for the construction of high-dimensional yet analytical property gradients in chemical compound space. Thereafter, applications to molecular HOMO eigenvalues, catalyst design, and other problems and systems shall be discussed.
This project demonstrated the feasibility of a 'pump-probe' optical detection method for standoff sensing of chemicals on surfaces. Such a measurement uses two optical pulses - one to remove the analyte (or a fragment of it) from the surface and the second to sense the removed material. As a particular example, this project targeted photofragmentation laser-induced fluorescence (PF-LIF) to detect of surface deposits of low-volatility chemical warfare agents (LVAs). Feasibility was demonstrated for four agent surrogates on eight realistic surfaces. Its sensitivity was established for measurements on concrete and aluminum. Extrapolations were made to demonstrate relevance to the needs of outside users. Several aspects of the surface PF-LIF physical mechanism were investigated and compared to that of vapor-phase measurements. The use of PF-LIF as a rapid screening tool to 'cue' more specific sensors was recommended. Its sensitivity was compared to that of Raman spectroscopy, which is both a potential 'confirmer' of PF-LIF 'hits' and is also a competing screening technology.
Significant challenges exist for achieving peak or even consistent levels of performance when using IO systems at scale. They stem from sharing IO system resources across the processes of single large-scale applications and/or multiple simultaneous programs causing internal and external interference, which in turn, causes substantial reductions in IO performance. This paper presents interference effects measurements for two different file systems at multiple supercomputing sites. These measurements motivate developing a 'managed' IO approach using adaptive algorithms varying the IO system workload based on current levels and use areas. An implementation of these methods deployed for the shared, general scratch storage system on Oak Ridge National Laboratory machines achieves higher overall performance and less variability in both a typical usage environment and with artificially introduced levels of 'noise'. The latter serving to clearly delineate and illustrate potential problems arising from shared system usage and the advantages derived from actively managing it.
Recent experiments on the refurbished Z-machine were conducted using large diameter stainless steel arrays which produced x-ray powers of 260 TW. Follow-up experiments were then conducted utilizing tungsten wires with approximately the same total mass with the hypothesis that the total x-ray power would increase. On the large diameter tungsten experiments, the x-ray power averaged over 300 TW and the total x-ray energy was greater than 2MJ. Different analysis techniques for inferring the x-ray power will be described in detail.
The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.
The peridynamic theory is an extension of traditional solid mechanics that treats discontinuous media, including the evolution of discontinuities due to fracture, on the same mathematical basis as classically smooth media. A recent advance in the linearized peridynamic theory permits the reduction of the number of degrees of freedom modeled within a body. Under equilibrium conditions, this coarse graining method exactly reproduces the internal forces on the coarsened degrees of freedom, including the effect of the omitted material that is no longer explicitly modeled. The method applies to heterogeneous as well as homogeneous media and accounts for defects in the material. The coarse graining procedure can be repeated over and over, resulting in a hierarchically coarsened description that, at each stage, continues to reproduce the exact internal forces present in the original, detailed model. Each coarsening step results in reduced computational cost. This talk will describe the new peridynamic coarsening method and show computational examples.
Because of their penetrating power, energetic neutrons and gamma rays ({approx}1 MeV) offer the best possibility of detecting highly shielded or distant special nuclear material (SNM). Of these, fast neutrons offer the greatest advantage due to their very low and well understood natural background. We are investigating a new approach to fast-neutron imaging - a coded aperture neutron imaging system (CANIS). Coded aperture neutron imaging should offer a highly efficient solution for improved detection speed, range, and sensitivity. We have demonstrated fast neutron and gamma ray imaging with several different configurations of coded masks patterns and detectors including an 'active' mask that is composed of neutron detectors. Here we describe our prototype detector and present some initial results from laboratory tests and demonstrations.
A new mesh data structure is introduced for the purpose of mesh processing in Application Programming Interface (API) infrastructures. This data structure utilizes a reduced mesh representation to increase its ability to handle significantly larger meshes compared to full mesh representation. In spite of the reduced representation, each mesh entity (vertex, edge, face, and region) is represented using a unique handle, with no extra storage cost, which is a crucial requirement in most API libraries. The concept of mesh layers makes the data structure more flexible for mesh generation and mesh modification operations. This flexibility can have a favorable impact in solver based queries of finite volume and multigrid methods. The capabilities of LBMD make it even more attractive for parallel implementations using Message Passing Interface (MPI) or Graphics Processing Units (GPUs). The data structure is associated with a new classification method to relate mesh entities to their corresponding geometrical entities. The classification technique stores the related information at the node level without introducing any ambiguities. Several examples are presented to illustrate the strength of this new data structure.
AASC is designing multiple-shell gas puff loads for Z. Here we assess the influence of the loads initial gas distribution on its K-shell yield performance. Emphasis is placed on designing an optimal central jet initial gas distribution, since it is believed to have a controlling effect on pinch stability, pinch conditions, and radiation physics. We are looking at distributions that optimize total Ar K-shell emission and high energy (>10 KeV) continuum radiation. This investigation is performed with the Mach2 MHD code with non-LTE kinetics and ray trace based radiation transport.
Fast z-pinches provide intense 1-10 keV photon energy radiation sources. Here, we analyze time-, space-, and spectrally-resolved {approx}2 keV K-shell emissions from Al (5% Mg) wire array implosions on Sandia's Z machine pulsed power driver. The stagnating plasma is modeled as three separate radial zones, and collisional-radiative modeling with radiation transport calculations are used to constrain the temperatures and densities in these regions, accounting for K-shell line opacity and Doppler effects. We discuss plasma conditions and dynamics at the onset of stagnation, and compare inferences from the atomic modeling to three-dimensional magneto-hydrodynamic simulations.
Predicting failure of thin-walled structures from explosive loading is a very complex task. The problem can be divided into two parts; the detonation of the explosive to produce the loading on the structure, and secondly the structural response. First, the factors that affect the explosive loading include: size, shape, stand-off, confinement, and chemistry of the explosive. The goal of the first part of the analysis is predicting the pressure on the structure based on these factors. The hydrodynamic code CTH is used to conduct these calculations. Secondly, the response of a structure from the explosive loading is predicted using a detailed finite element model within the explicit analysis code Presto. Material response, to failure, must be established in the analysis to model the failure of this class of structures; validation of this behavior is also required to allow these analyses to be predictive for their intended use. The presentation will detail the validation tests used to support this program. Validation tests using explosively loaded aluminum thin flat plates were used to study all the aspects mentioned above. Experimental measurements of the pressures generated by the explosive and the resulting plate deformations provided data for comparison against analytical predictions. These included pressure-time histories and digital image correlation of the full field plate deflections. The issues studied in the structural analysis were mesh sensitivity, strain based failure metrics, and the coupling methodologies between the blast and structural models. These models have been successfully validated using these tests, thereby increasing confidence of the results obtained in the prediction of failure thresholds of complex structures, including aircraft.
Sandia's scientific and engineering expertise in the fields of computational biology, high-performance prosthetic limbs, biodetection, and bioinformatics has been applied to specific problems at the forefront of cancer research. Molecular modeling was employed to design stable mutations of the enzyme L-asparaginase with improved selectivity for asparagine over other amino acids with the potential for improved cancer chemotherapy. New electrospun polymer composites with improved electrical conductivity and mechanical compliance have been demonstrated with the promise of direct interfacing between the peripheral nervous system and the control electronics of advanced prosthetics. The capture of rare circulating tumor cells has been demonstrated on a microfluidic chip produced with a versatile fabrication processes capable of integration with existing lab-on-a-chip and biosensor technology. And software tools have been developed to increase the calculation speed of clustered heat maps for the display of relationships in large arrays of protein data. All these projects were carried out in collaboration with researchers at the University of Texas M. D. Anderson Cancer Center in Houston, TX.
Threshold stress intensity factors were measured in high-pressure hydrogen gas for a variety of low alloy ferritic steels using both constant crack opening displacement and rising crack opening displacement procedures. The sustained load cracking procedures are generally consistent with those in ASME Article KD-10 of Section VIII Division 3 of the Boiler and Pressure Vessel Code, which was recently published to guide design of high-pressure hydrogen vessels. Three definitions of threshold were established for the two test methods: K{sub THi}* is the maximum applied stress intensity factor for which no crack extension was observed under constant displacement; K{sub THa} is the stress intensity factor at the arrest position for a crack that extended under constant displacement; and K{sub JH} is the stress intensity factor at the onset of crack extension under rising displacement. The apparent crack initiation threshold under constant displacement, K{sub THi}*, and the crack arrest threshold, K{sub THa}, were both found to be non-conservative due to the hydrogen exposure and crack-tip deformation histories associated with typical procedures for sustained-load cracking tests under constant displacement. In contrast, K{sub JH}, which is measured under concurrent rising displacement and hydrogen gas exposure, provides a more conservative hydrogen-assisted fracture threshold that is relevant to structural components in which sub-critical crack extension is driven by internal hydrogen gas pressure.
This report documents the results of a Strategic Partnership (aka University Collaboration) LDRD program between Sandia National Laboratories and the University of Illinois at Urbana-Champagne. The project is titled 'Data-Driven Optimization of Dynamic Reconfigurable Systems of Systems' and was conducted during FY 2009 and FY 2010. The purpose of this study was to determine and implement ways to incorporate real-time data mining and information discovery into existing Systems of Systems (SoS) modeling capabilities. Current SoS modeling is typically conducted in an iterative manner in which replications are carried out in order to quantify variation in the simulation results. The expense of many replications for large simulations, especially when considering the need for optimization, sensitivity analysis, and uncertainty quantification, can be prohibitive. In addition, extracting useful information from the resulting large datasets is a challenging task. This work demonstrates methods of identifying trends and other forms of information in datasets that can be used on a wide range of applications such as quantifying the strength of various inputs on outputs, identifying the sources of variation in the simulation, and potentially steering an optimization process for improved efficiency.
Nanostructuring of thermoelectric materials is expected to enhance thermoelectric properties by reducing the thermal conductivity and improving the power factor from that of homogeneous bulk materials. In multiphase, nanostructured thermoelectric materials, an understanding of precipitation mechanisms and phase stability is crucial for engineering systems with optimal thermoelectric performance. In this presentation we will discuss our investigations of the morphological evolution, orientation relationship, and composition of Ag{sub 2}Te precipitates in PbTe using transmission electron microscopy (TEM) and atom probe tomography (APT). Annealing in the region of two phase equilibrium between Ag{sub 2}Te and PbTe results in the formation of monoclinic {beta}-Ag{sub 2}Te precipitates as determined by x-ray and electron diffraction studies. These precipitates are aligned to the PbTe matrix with an orientation relationship that aligns the Te sub-lattices in the monoclinic and rock salt structures. This relationship is the same as we have reported earlier for {beta}-Ag{sub 2}Te precipitates in rocksalt AgSbTe{sub 2}. Observations using TEM and APT suggest that the Ag{sub 2}Te precipitates initially form as coherent spherical precipitates which upon coarsening evolve into flattened semi-coherent disks along the <100>PbTe directions which is consistent with theoretical predictions for elastically strained precipitates in a matrix. Our HRTEM observations show that sufficiently small precipitates are coherently embedded, while larger precipitates exhibit misfit dislocations and multiple monoclinic variants to relieve the elastic strain. Analysis of the composition of both precipitate groups using APT indicates that the larger precipitates exhibit compositions close to equilibrium while the smaller nanoscale precipitates exhibit enhanced Pb compositions. This detailed analysis of the orientation relationship, morphology, composition, and coarsening behavior of embedded Ag{sub 2}Te precipitates may be helpful in understanding the precipitation mechanisms and microstructure of related thermoelectric materials, such as LAST.
Inverse radiation transport focuses on identifying the configuration of an unknown radiation source given its observed radiation signatures. The inverse problem is solved by finding the set of transport model variables that minimizes a weighted sum of the squared differences by channel between the observed signature and the signature predicted by the hypothesized model parameters. The weights per channel are inversely proportional to the sum of the variances of the measurement and model errors at a given channel. In the current treatment, the implicit assumption is that the errors (differences between the modeled and observed radiation signatures) are independent across channels. In this paper, an alternative method that accounts for correlated errors between channels is described and illustrated for inverse problems based on gamma spectroscopy.
Previous wind tunnel experiments up to Mach 3 have provided fluctuating wall-pressure spectra beneath a supersonic turbulent boundary layer, which essentially are flat at low frequency and do not exhibit the theorized {psi}{sup 2} dependence. The flat portion of the spectrum extends over two orders of magnitude and represents structures reaching at least 100 {delta} in scale, raising questions about their physical origin. The spatial coherence required over these long lengths may arise from very-large-scale structures that have been detected in turbulent boundary layers due to groupings of hairpin vortices. To address this hypothesis, data have been acquired from a dense spanwise array of fluctuating wall pressure sensors, then invoking Taylor's Hypothesis and low-pass filtering the data allows the temporal signals to be converted into a spatial map of the wall pressure field. This reveals streaks of instantaneously correlated pressure fluctuations elongated in the streamwise direction and exhibiting spanwise alternation of positive and negative events that meander somewhat in tandem. As the low-pass filter cutoff is lowered, the fluctuating pressure magnitude of the coherent structures diminishes while their length increases.
A novel multiphase shock tube has recently been developed to study particle dynamics in gas-solid flows having particle volume fractions that reside between the dilute and granular regimes. The method for introducing particles into the tube involves the use of a gravity-fed contoured particle seeder, which is capable of producing dense fields of spatially isotropic particles. The facility is capable of producing planar shocks having a maximum shock Mach number of about 2.1 that propagate into air at initially ambient conditions. The primary purpose of this new facility is to provide high fidelity data of shock-particle interactions in flows having particle volume fractions of about 1 to 50%. To achieve this goal, the facility drives a planar shock into a spatially isotropic field, or curtain, of particles. Experiments are conducted for two configurations where the particle curtain is either parallel to the spanwise, or the streamwise direction. Arrays of high-frequency-response pressure transducers are placed near the particle curtain to measure the attenuation and shape change of the shock owing to its interaction with the dense gas particle field. In addition, simultaneous high-speed imaging is used to visualize the impact of the shock on the particle curtain and to measure the particle motion induced downstream of the shock.
Design calculations for NIF convergent ablator experiments will be described. The convergent ablator experiments measure the implosion trajectory, velocity, and ablation rate of an x-ray driven capsule and are a important component of the U. S. National Ignition Campaign at NIF. The design calculations are post-processed to provide simulations of the key diagnostics: (1) Dante measurements of hohlraum x-ray flux and spectrum, (2) streaked radiographs of the imploding ablator shell, (3) wedge range filter measurements of D-He3 proton output spectra, and (4) GXD measurements of the imploded core. The simulated diagnostics will be compared to the experimental measurements to provide an assessment of the accuracy of the design code predictions of hohlraum radiation temperature, capsule ablation rate, implosion velocity, shock flash areal density, and x-ray bang time. Post-shot versions of the design calculations are used to enhance the understanding of the experimental measurements and will assist in choosing parameters for subsequent shots and the path towards optimal ignition capsule tuning.
We report on the use of thin ({approx}30 micron) photopatterned polymer membranes for on-line preconcentration of single- or double-stranded DNA samples prior to electrophoretic analysis. Shaped UV laser light is used to quickly ({approx}10 seconds) polymerize a highly crosslinked polyacrylamide plug. By applying an electric field across the membrane, DNA from a dilute sample can be concentrated into a narrow zone (<100 micron wide) at the outside edge of the membrane. The field at the membrane can then be reversed, allowing the narrow plug to be cleanly injected into a separation channel filled with a sieving polymer for analysis. Concentration factors >100 are possible, increasing the sensitivity of analysis for dilute samples. We have fabricated both neutral membranes (purely size-based exclusion) as well as anionic membranes (size and charge exclusion), and characterized the rate of preconcentration as well as the efficiency of injection from both types of membrane, for DNA, ranging from a 20 base ssDNA oligonucleotide to >14 kbp dsDNA. We have also investigated the effects of concentration polarization on device performance for the charged membrane. Advantages of the membrane preconcentration approach include the simplicity of device fabrication and operation, and the generic (non-sequence specific) nature of DNA capture, which is useful for complex or poorly characterized samples where a specific capture sequence is not present. The membrane preconcentration approach is well suited to simple single-level etch glass chips, with no need for patterned electrodes, integrated heaters, valves, or other elements requiring more complex chip fabrication. Additionally, the ability to concentrate multiple charged analytes into a narrow zone enables a variety of assay functionalities, including enzyme-based and hybridization-based analyses.
The emerging field of metagenomics seeks to assess the genetic diversity of complex mixed populations of bacteria, such as those found at different sites within the human body. A single person's mouth typically harbors up to 100 bacterial species, while surveys of many people have found more than 700 different species, of which {approx}50% have never been cultivated. In typical metagenomics studies, the cells themselves are destroyed in the process of gathering sequence information, and thus the connection between genotype and phenotype is lost. A great deal of sequence information may be generated, but it is impossible to assign any given sequence to a specific cell. We seek non-destructive, culture-independent means of gathering sequence information from selected individual cells from mixed populations. As a first step, we have developed a microfluidic device for concentrating and specifically labeling bacteria from a mixed population. Bacteria are electrophoretically concentrated against a photopolymerized membrane element, and then incubated with a specific fluorescent label, which can include antibodies as well as specific or non-specific nucleic acid stains. Unbound stain is washed away, and the labeled bacteria are released from the membrane. The stained cells can then be observed via epifluorescence microscopy, or counted via flow cytometry. We have tested our device with three representative bacteria from the human microbiome: E. coli (gut, Gram-negative), Lactobacillus acidophilus (mouth, Gram-positive), and Streptococcus mutans (mouth, Gram-positive), with results comparable to off-chip labeling techniques.
A bubble in an acoustic field experiences a net 'Bjerknes' force from the nonlinear coupling of its radial oscillations with the oscillating buoyancy force. It is typically assumed that the bubble's net terminal velocity can be found by considering a spherical bubble with the imposed 'Bjerknes stresses'. We have analyzed the motion of such a bubble using a rigorous perturbation approach and found that one must include a term involving an effective mass flux through the bubble that arises from the time average of the second-order nonlinear terms in the kinematic boundary condition. The importance of this term is governed by the dimensionless parameter {alpha} = R{sup 2} {phi}/R{sup 2} {phi} {nu}.-{nu}, where R is the bubble radius, {phi} is the driving frequency, and {nu} is the liquid kinematic viscosity. If {alpha} is large, this term is unimportant, but if {alpha} is small, this term is the dominant factor in determining the terminal velocity.
Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anisotropic electric fields, as occur at charged fluid/solid interfaces, in molecular dynamics (MD) simulations. In this work, we develop a model for including electric fields in MD using an atomistic-to-continuum framework. Our model represents the electric potential on a finite element mesh satisfying a Poisson equation with source terms determined by the distribution of the atomic charges. The method is verified using simulations where analytical solutions are known or comparisons can be made to existing techniques. A Calculation of a salt water solution in a silicon nanochannel is performed to demonstrate the method in a target scientific application.
The structure of turbulence in an oscillating channel flow with near-sinusoidal fluctuations in bulk velocity is investigated. Phase-locked particle-image velocimetry data in the streamwise/wall-normal plane are interrogated to reveal the phase-modulation of two-point velocity correlation functions and of linear stochastic estimates of the velocity fluctuation field given the presence of a vortex in the logarithmic region of the boundary layer. The results reveal the periodic modulation of turbulence structure between large-scale residual disturbances, relaminarization during periods of strong acceleration, and a quasi-steady flow with evidence of hairpin vortices which is established late in the acceleration phase and persists through much of the deceleration period.
This late-start LDRD was broadly focused on the synthetic attempts to prepare novel ligands as complexing agents for main group metals for the sequestration of CO{sub 2}. In prior work we have shown that certain main group (p block elements) metals such as tin and zinc, when ligated to phosphinoamido- ligands, can bind CO{sub 2} in a novel fashion. Rather than simple insertion into the metal-nitrogen bonds to form carbamates, we have seen the highly unusual complexation of CO{sub 2} in a mode that is more similar to a chemical 'adduct' rather than complexation schemes that have been observed previously. The overarching goal in this work is to prepare more of these complexes that can (a) sequester (or bind) CO{sub 2} easily in this adduct form, and (b) be stable to chemical or electrochemical reduction designed to convert the CO{sub 2} to useful fuels or fuel precursors. The currently used phosphinoamido- ligands appear at this point to be less-stable than desired under electrochemical reduction conditions. This instability is believed due to the more delicate, reactive nature of the ligand framework system. In order to successfully capture and convert CO{sub 2} to useful organics, this instability must be addressed and solved. Work described in the late-start LDRD was designed to screen a variety of ligand/metal complexes that a priori are believed to be more stable to polar solvents and possible mild hydrolytic conditions than are the phosphinoamido-ligands. Results from ligand syntheses and metal complexation studies are reported.
The main result we will present is a 2k-approximation algorithm for the following 'k-hypergraph demand matching' problem: given a set system with sets of size <=k, where sets have profits & demands and vertices have capacities, find a max-profit subsystem whose demands do not exceed the capacities. The main tool is an iterative way to explicitly build a decomposition of the fractional optimum as 2k times a convex combination of integral solutions. If time permits we'll also show how the approach can be extended to a 3-approximation for 2-column sparse packing. The second result is tight w.r.t the integrality gap, and the first is near-tight as a gap lower bound of 2(k-1+1/k) is known.
The Z Pulsed Power Facility at Sandia National Laboratories in Albuquerque, New Mexico, USA is one of the world's premier high energy density physics facilities. The Z Facility derives its name from the z-pinch phenomena which is a type of plasma confinement system that uses the electrical current in the plasma to generate a magnetic field that compresses it. Z refers to the direction of current flow, the z axis in a three dimensional Cartesian coordinate system. The multiterawatt, multimegajoule electrical pulse the Facility produces is 100-400 nanoseconds in time. Research and development programs currently being conducted on the Z Facility include inertial confinement fusion, dynamic material properties, laboratory astrophysics and radiation effects. The Z Facility vacuum system consists of two subsystems, center section and load diagnostics. Dry roughing pumps and cryogenic high vacuum pumps are used to evacuate the 40,000 liter, 200 square meter center section of the facility where the experimental load is located. Pumping times on the order of two hours are required to reduce the pressure from atmospheric to 10{sup -5} Torr. The center section is cycled from atmosphere to high vacuum for each experiment. The facility is capable of conducting one to two experiments per day. Numerous smaller vacuum pumping systems are used to evacuate load diagnostics. The megajoules of energy released during an experiment causes damage to the Facility that presents numerous challenges for reliable operation of the vacuum system.
This presentation briefly describes the ongoing study of fuel cell systems on-board a commercial airplane. Sandia's current project is focused on Proton Exchange Membrane (PEM) fuel cells applied to specific on-board electrical power needs. They are trying to understand how having a fuel cell on an airplane would affect overall performance. The fuel required to accomplish a mission is used to quantify the performance. Our analysis shows the differences between the base airplane and the airplane with the fuel cell. There are many ways of designing a system, depending on what you do with the waste heat. A system that requires ram air cooling has a large mass penalty due to increased drag. The bottom-line impact can be expressed as additional fuel required to complete the mission. Early results suggest PEM fuel cells can be used on airplanes with manageable performance impact if heat is rejected properly. For PEMs on aircraft, we are continuing to perform: (1) thermodynamic analysis (investigate configurations); (2) integrated electrical design (with dynamic modeling of the micro grid); (3) hardware assessment (performance, weight, and volume); and (4) galley and peaker application.
We present the bandwidth enhancement of an EAM monolithically integrated with two mutually injection-locked lasers. An improvement in the modulation efficiency and bandwidth are shown with mutual injection locking.
Advances in electrochemical energy storage science require the development of new or the refinement of existing in situ probes that can be used to establish structure - activity relationships for technologically relevant materials. The drive to develop reversible, high capacity electrodes from nanoscale building blocks creates an additional requirement for high spatial resolution probes to yield information of local structural, compositional, and electronic property changes as a function of the storage state of a material. In this paper, we describe a method for deconstructing a lithium ion battery positive electrode into its basic constituents of ion insertion host particles and a carbon current collector. This model system is then probed in an electrochemical environment using a combination of atomic force microscopy and tunneling spectroscopy to correlate local activity with morphological and electronic configurational changes. Cubic spinel Li{sub 1+x}Mn{sub 2-x}O{sub 4} nanoparticles are grown on graphite surfaces using vacuum deposition methods. The structure and composition of these particles are determined using transmission electron microscopy and Auger microprobe analysis. The response of these particles to initial de-lithiation, along with subsequent electrochemical cycling, is tracked using scanning probe microscopy techniques in polar aprotic electrolytes (lithium hexafluorophosphate in ethylene carbonate:diethylcarbonate). The relationship between nanoparticle size and reversible ion insertion activity will be a specific focus of this paper.
Orthogonalization consumes much of the run time of many iterative methods for solving sparse linear systems and eigenvalue problems. Commonly used algorithms, such as variants of Gram-Schmidt or Householder QR, have performance dominated by communication. Here, 'communication' includes both data movement between the CPU and memory, and messages between processors in parallel. Our Tall Skinny QR (TSQR) family of algorithms requires asymptotically fewer messages between processors and data movement between CPU and memory than typical orthogonalization methods, yet achieves the same accuracy as Householder QR factorization. Furthermore, in block orthogonalizations, TSQR is faster and more accurate than existing approaches for orthogonalizing the vectors within each block ('normalization'). TSQR's rank-revealing capability also makes it useful for detecting deflation in block iterative methods, for which existing approaches sacrifice performance, accuracy, or both. We have implemented a version of TSQR that exploits both distributed-memory and shared-memory parallelism, and supports real and complex arithmetic. Our implementation is optimized for the case of orthogonalizing a small number (5-20) of very long vectors. The shared-memory parallel component uses Intel's Threading Building Blocks, though its modular design supports other shared-memory programming models as well, including computation on the GPU. Our implementation achieves speedups of 2 times or more over competing orthogonalizations. It is available now in the development branch of the Trilinos software package, and will be included in the 10.8 release.
We have found computationally that, at sufficiently high currents, half of the neutrons produced by a deuterium z pinch are thermonuclear in origin. Early experiments below 1-MA current found that essentially all of the neutrons produced by a deuterium pinch are not thermonuclear, but are initiated by an instability that creates beam-target neutrons. Many subsequent authors have supported this result while others have claimed that pinch neutrons are thermonuclear. To resolve this issue, we have conducted fully kinetic, collisional, and electromagnetic simulations of the complete time evolution of a deuterium pinch. We find that at 1-MA pinch currents, most of the neutrons are, indeed, beam-target in origin. At much higher current, half of the neutrons are thermonuclear and half are beam-target driven by instabilities that produce a power law fall off in the ion energy distribution function at large energy. The implications for fusion energy production with such pinches are discussed.
Recent copper wire array shots on Z, when spectroscopically analyzed on a spatially-averaged basis, appear to have achieved ion densities near 10{sup 21} cm{sup -3}, electron temperatures of 1.25 keV, and K-shell radiating participation of 70-85% of the load mass. However, pinhole images of the shots reveal considerable structure, including several well-defined intensely radiating 'bright spots', which may be due to enhanced density, temperature, or some combination of the two. We have analyzed these individual spots on selected shots, using line-outs of their spectrum and inferred powers based on their images. We compare the properties of these spots (are they dense, hot, or both?), and examine their effect on inferring the radiating mass.
The parameterization of the fluxes of heat and salt across double-diffusive interfaces is of interest in geophysics, astrophysics, and engineering. The present work is a parametric study of these fluxes using one-dimensional-turbulence (ODT) simulations. Its main distinction is that it considers a parameter space larger than previous studies. Specifically, this work considers the effect on the fluxes of the stability parameter R{sub {rho}}, Rayleigh number Ra, Prandtl number, Lewis number, and Richardson number. The ratio Ra/R{sub {rho}} is found to be a dominant parameter. Here Ra/R{sub {rho}} can be seen as a ratio of destabilizing and stabilizing effects. Trends predicted by the simulations are in good agreement with previous models and available measurements.
In modeling thermal transport in nanoscale systems, classical molecular dynamics (MD) explicitly represents phonon modes and scattering mechanisms, but electrons and their role in energy transport are missing. Furthermore, the assumption of local equilibrium between ions and electrons often fails at the nanoscale. We have coupled MD (implemented in the LAMMPS MD package) with a partial differential equation based representation of the electrons (implemented using finite elements). The coupling between the subsystems occurs via a local version of the two-temperature model. Key parameters of the model are calculated using the Time Dependent Density Functional Theory with either explicit or implicit energy flow. We will discuss application of this work in the context of the US DOE Center for Integrated Nanotechnologies (CINT).
A MELCOR model has been developed to simulate a pressurized water reactor (PWR) 17 x 17 assembly in a spent fuel pool rack cell undergoing severe accident conditions. To the extent possible, the MELCOR model reflects the actual geometry, materials, and masses present in the experimental arrangement for the Sandia Fuel Project (SFP). The report presents an overview of the SFP experimental arrangement, the MELCOR model specifications, demonstration calculation results, and the input model listing.
Most of the regulatory agencies world-wide require that containers used for the transportation of natural UF6 and depleted UF6 must survive a fully-engulfing fire environment for 30 minutes as described in 10CFR71 and in TS-R-1. The primary objective of this project is to examine the thermo-mechanical performance of 48Y transportation cylinders when exposed to the regulatory hypothetical fire environment without the thermal protection that is currently used for shipments in those countries where required. Several studies have been performed in which UF6 cylinders have been analyzed to determine if the thermal protection currently used on UF6 cylinders of type 48Y is necessary for transport. However, none of them could clearly confirm neither the survival nor the failure of the 48Y cylinder when exposed to the regulatory fire environment without the additional thermal protection. A consortium of five companies that move UF6 is interested in determining if 48Y cylinders can be shipped without the thermal protection that is currently used. Sandia National Laboratories has outlined a comprehensive testing and analysis project to determine if these shipping cylinders are capable of withstanding the regulatory thermal environment without additional thermal protection. Sandia-developed coupled physics codes will be used for the analyses that are planned. A series of destructive and non-destructive tests will be performed to acquire the necessary material and behavior information to benchmark the models and to answer the question about the ability of these containers to survive the fire environment. Both the testing and the analysis phases of this project will consider the state of UF6 under thermal and pressure loads as well as the weakening of the steel container due to the thermal load. Experiments with UF6 are also planned to collect temperature- and pressure-dependent thermophysical properties of this material.
We report on the host-guest interactions between metal-organic frameworks (MOFs) with various profiles and highly polarizable molecules (iodine), with emphasis on identifying preferential sorption sites in these systems. Radioactive iodine 129I, along with other volatile radionuclides (3H, 14C, Xe and Kr), represents a relevant component in the off-gas resulted during nuclear fuel reprocessing. Due to its very long half-life, 15.7 x 106 years, and potential health risks in humans, its efficient capture and long-term storage is of great importance. The leading iodine capture technology to date is based on trapping iodine in silver-exchanged mordenite. Our interests are directed towards improving existent capturing technologies, along with developing novel materials and alternative waste forms. Herein we report the first study that systematically monitors iodine loading onto MOFs, an emerging new class of porous solid-state materials. In this context, MOFs are of particular interest as: (i) they serve as ideal high capacity storage media, (ii) they hold potential for the selective adsorption from complex streams, due to their high versatility and tunability. This work highlights studies on both newly developed in our lab, and known highly porous MOFs that all possess distinct characteristics (specific surface area, pore volume, pore size, and dimension of the window access to the pore). The materials were loaded to saturation, where elemental iodine was introduced from solution, as well as from vapor phase. Uptakes in the range of {approx}125-150 wt% I2 sorbed were achieved, indicating that these materials outperform all other solid adsorbents to date in terms of overall capacity. Additionally, the loaded materials can be efficiently encapsulated in stable waste forms, including as low temperature sintering glasses. Ongoing studies are focused on gathering qualitative information with respect to localizing the physisorbed iodine molecules within the frameworks: X-ray single-crystal analyses, in conjunction with high pressure differential pair distribution function (d-PDF) studies aimed to identify preferential sites in the pores, and improve MOFs robustness. Furthermore, durability studies on the iodine loaded MOFs and subsequent waste forms include thermal analyses, SEM/EDS elemental mapping, and leach-durability testing. We anticipate for this in-depth analysis to further aid the design of advanced materials, capable to address major hallmarks: safe capture, stability and durability over extended timeframes.
Gas puff z-pinch experiments have been proposed for the refurbished Z (ZR) facility for CY2011. Previous gas puff experiments [Coverdale et. al., Phys. Plasmas 14, 056309, 2007] on pre-refurbishment Z established a world record for laboratory fusion neutron yield. New experiments would establish ZR gas puff capability for x-ray and neutron production and could surpass previous yields. We present validation of ALEGRA simulations against previous Z experiments including X-ray and neutron yield, modeling of gas puff implosion dynamics for new gas puff nozzle designs, and predictions of X-ray and neutron yields for the proposed gas puff experiments.
We are interested in utilizing the thermo-switchable properties of precursor poly(p-phenylene vinylene) (PPV) polymers to develop capacitor dielectrics that will fail at specific temperatures due to the material irreversibly switching from an insulator to a conducting polymer. By utilizing different leaving groups on the polymer main chain, the temperature at which the polymer transforms into a conductor can be varied over a range of temperatures. Electrical characterization of thin-film capacitors prepared from several precursor PPV polymers indicates that these materials have good dielectric properties until they reach elevated temperatures, at which point conjugation of the polymer backbone effectively disables the device. Here, we present the synthesis, dielectric processing, and electrical characterization of a new thermo-switchable polymer dielectric.
High frequency irradiance variability measured on the ground is caused by the formation, dissipation, and passage of clouds in the sky. If we can identify and associate different cloud types/patterns from satellite imagery, we may be able to predict irradiance variability in areas lacking sensors. With satellite imagery covering the entire U.S., this allows for more accurate integration planning and power flow modeling over wide areas. Satellite imagery from southern Nevada was analyzed at 15 minute intervals over a year. Methods for image stabilization, cloud detection, and textural classification of clouds were developed and tested. High Performance Computing parallel processing algorithms were also investigated and tested. Artificial Neural Networks using imagery as inputs were trained on ground-based measurements of irradiance to model the variability and were tested to show some promise as a means for predicting irradiance variability.
Antineutrino detection using inverse beta decay conversion has demonstrated the capability to measure nuclear reactor power and fissile material content for nuclear safeguards. Current efforts focus on aboveground deployment scenarios, for which highly efficient capture and identification of neutrons is needed to measure the anticipated antineutrino event rates in an elevated background environment. In this submission, we report on initial characterization of a new scintillation-based segmented design that uses layers of ZnS:Ag/{sup 6}LiF and an integrated readout technique to capture and identify neutrons created in the inverse beta decay reaction. Laboratory studies with multiple organic scintillator and ZnS:Ag/{sup 6}LiF configurations reliably identify {sup 6}Li neutron captures in 60 cm-long segments using pulse shape discrimination.
The Python Optimization Modeling Objects (Pyomo) package [1] is an open source tool for modeling optimization applications within Python. Pyomo provides an objected-oriented approach to optimization modeling, and it can be used to define symbolic problems, create concrete problem instances, and solve these instances with standard solvers. While Pyomo provides a capability that is commonly associated with algebraic modeling languages such as AMPL, AIMMS, and GAMS, Pyomo's modeling objects are embedded within a full-featured high-level programming language with a rich set of supporting libraries. Pyomo leverages the capabilities of the Coopr software library [2], which integrates Python packages (including Pyomo) for defining optimizers, modeling optimization applications, and managing computational experiments. A central design principle within Pyomo is extensibility. Pyomo is built upon a flexible component architecture [3] that allows users and developers to readily extend the core Pyomo functionality. Through these interface points, extensions and applications can have direct access to an optimization model's expression objects. This facilitates the rapid development and implementation of new modeling constructs and as well as high-level solution strategies (e.g. using decomposition- and reformulation-based techniques). In this presentation, we will give an overview of the Pyomo modeling environment and model syntax, and present several extensions to the core Pyomo environment, including support for Generalized Disjunctive Programming (Coopr GDP), Stochastic Programming (PySP), a generic Progressive Hedging solver [4], and a tailored implementation of Bender's Decomposition.
The Office of Secretary of Defense (OSD) Power Surety Task Force was officially created in early 2008, after nearly two years of work in demand reduction and renewable energy technologies to support the Warfighter in Theater. The OSD Power Surety Task Force is tasked with identifying efficient energy solutions that support mission requirements. Spray foam insulation demonstrations were recently expanded beyond field structures to include military housing at Ft. Belvoir. Initial results to using the foam in both applications are favorable. This project will address the remaining key questions: (1) Can this technology help to reduce utility costs for the Installation Commander? (2) Is the foam cost effective? (3) What application differences in housing affect those key metrics? The critical need for energy solutions in Hawaii and the existing relationships among Sandia, the Department of Defense (DOD), the Department of Energy (DOE), and Forest City, make this location a logical choice for a foam demonstration. This project includes application and analysis of foam to a residential duplex at the Waikulu military community on Oahu, Hawaii, as well as reference to spray foam applied to a PACOM facility and additional foamed units on Maui, conducted during this project phase. This report concludes the analysis and describes the utilization of foam insulation at military housing in Hawaii and the subsequent data gathering and analysis.
A new method for including electrode plasma effects in particle-in-cell simulation of high power devices is presented. It is not possible to resolve the plasma Debye length, {lambda}{sub D} {approx} 1 {mu}m, but using an explicit, second-order, energy-conserving particle pusher avoids numerical heating at large {delta}x/{lambda}{sub D} >> 1. Non-physical plasma oscillations are mitigated with Coulomb collisions and a damped particle pusher. A series of 1-D simulations show how plasma expansion varies with cell size. This reveals another important scale length, {lambda}{sub E} = T/(eE), where E is the normal electric field in the first vacuum cell in front of the plasma, and T is the plasma temperature. For {delta}x/{lambda}{sub E} < {approx}1, smooth, physical plasma expansion is observed. However, if {delta}x/{lambda}{sub E} >> 1, the plasma 'expands' in abrupt steps, driven by a numerical instability. For parameters of interest, {lambda}{sub E} << 100 {mu}m. It is not feasible to use cell sizes small enough to avoid this instability in large 3-D simulations.
This paper examines potential motivations for incorporating virtualization support in the system software stacks of high-end capability supercomputers. We advocate that this will increase the flexibility of these platforms significantly and enable new capabilities that are not possible with current fixed software stacks. Our results indicate that compute, virtual memory, and I/O virtualization overheads are low and can be further mitigated by utilizing well-known techniques such as large paging and VMM bypass. Furthermore, since the addition of virtualization support does not affect the performance of applications using the traditional native environment, there is essentially no disadvantage to its addition.
The objective of this project, which was supported by the Department of Homeland Security (DHS) Science and Technology Directorate (S&T) Chemical and Biological Division (CBD), was to investigate options for the decontamination of the exteriors and interiors of vehicles in the civilian setting in order to restore those vehicles to normal use following the release of a highly toxic chemical. The decontamination of vehicles is especially challenging because they often contain sensitive electronic equipment, multiple materials some of which strongly adsorb chemical agents, and in the case of aircraft, have very rigid material compatibility requirements (i.e., they cannot be exposed to reagents that may cause even minor corrosion). A systems analysis approach was taken examine existing and future civilian vehicle decontamination capabilities.
We use a recently developed hybrid numerical technique [MacMeccan et al. (2009)] that combines a lattice-Boltzmann (LB) fluid solver with a finite element (FE) solid-phase solver to study suspensions of elastic capsules. The LB method recovers the Navier-Stokes hydrodynamics, while the linear FE method models the deformation of fluid-filled elastic capsules for moderate levels of deformation. The simulation results focus on accurately describing the suspension rheology, including the particle pressure, and relating these changes to changes in the microstructure. Simulations are performed with hundreds of particles in unbounded shear allowing an accurate description of the bulk suspension rheology and microstructure. In contrast to rigid spherical particles, elastic capsules are capable of producing normal stresses in the dilute limit. For dense suspensions, the first normal stress difference is of particular interest. The first normal stress difference, which is negative for dense rigid spherical suspensions, undergoes a sign change at moderate levels of deformation of the suspended capsules.
The first part of this talk provides a basic introduction to the building blocks of domain decomposition solvers. Specific details are given for both the classical overlapping Schwarz (OS) algorithm and a recent iterative substructuring (IS) approach called balancing domain decomposition by constraints (BDDC). A more recent hybrid OS-IS approach is also described. The success of domain decomposition solvers depends critically on the coarse space. Similarities and differences between the coarse spaces for OS and BDDC approaches are discussed, along with how they can be obtained from discrete harmonic extensions. Connections are also made between coarse spaces and multiscale modeling approaches from computational mechanics. As a specific example, details are provided on constructing coarse spaces for incompressible fluid problems. The next part of the talk deals with a variety of implementation details for domain decomposition solvers. These include mesh partitioning options, local and global solver options, reducing the coarse space dimension, dealing with constraint equations, residual weighting to accelerate the convergence of OS methods, and recycling of Krylov spaces to efficiently solve problems with multiple right hand sides. Some potential bottlenecks and remedies for domain decomposition solvers are also discussed. The final part of the talk concerns some recent theoretical advances, new algorithms, and open questions in the analysis of domain decomposition solvers. The focus will be primarily on the work of the speaker and his colleagues on elasticity, fluid mechanics, problems in H(curl), and the analysis of subdomains with irregular boundaries.
We present the results of the first stage of a two-stage evaluation of open source visual analytics packages. This stage is a broad feature comparison over a range of open source toolkits. Although we had originally intended to restrict ourselves to comparing visual analytics toolkits, we quickly found that very few were available. So we expanded our study to include information visualization, graph analysis, and statistical packages. We examine three aspects of each toolkit: visualization functions, analysis capabilities, and development environments. With respect to development environments, we look at platforms, language bindings, multi-threading/parallelism, user interface frameworks, ease of installation, documentation, and whether the package is still being actively developed.
The shear webs and laminates of core panels of wind turbine blades must be designed to avoid panel buckling while minimizing blade weight. Typically, buckling resistance is evaluated by consideration of the load-deflection behavior of a blade using finite element analysis (FEA) or full-scale static loading of a blade to failure under a simulated extreme loading condition. This paper examines an alternative means for evaluating blade buckling resistance using non-destructive modal tests or FEA. In addition, panel resonances can be utilized for structural health monitoring by observing changes in the modal parameters of these panel resonances, which are only active in a portion of the blade that is susceptible to failure. Additionally, panel resonances are considered for updating of panel laminate model parameters by correlation with test data. During blade modal tests conducted at Sandia Labs, a series of panel modes with increasing complexity was observed. This paper reports on the findings of these tests, describes potential ways to utilize panel resonances for blade evaluation, health monitoring, and design, and reports recent numerical results to evaluate panel resonances for use in blade structural health assessment.
Silver nanomaterials have significant application resulting from their optical properties related to surface enhanced Raman spectroscopy, high electrical conductivity, and anti-microbial impact. A 'green chemistry' synthetic approach for silver nanomaterials minimizes the environmental impact of silver synthesis, as well as lowers the toxicity of the reactive agents. Biopolymers have long been used for stabilization of silver nanomaterials during synthesis, and include gum Arabic, heparin, and common starch. Maltodextrin is a processed derivative of starch with lower molecular weight and an increase in the number of reactive reducing aldehyde groups, and serves as a suitable single reactant for the formation of metallic silver. Silver nanomaterials can be formed under either a thermal route at neutral pH in water or by reaction at room temperature under more alkaline conditions. Deposited silver materials are formed on substrates from near neutral pH solutions at low temperatures near 50 C. Experimental conditions based on material concentrations, pH and reaction time are investigated for development of deposited films. Deposit morphology and optical properties are characterized using SEM and UV-vis techniques. Silver nanoparticles are generated under alkaline conditions by a dissolution-reduction method from precipitated silver (II) oxide. Synthesis conditions were explored for the rapid development of stable silver nanoparticle dispersions. UV-vis absorption spectra, powder X-ray diffraction (PXRD), dynamic light scattering (DLS), and transmission electron microscopy (TEM) techniques were used to characterize the nanoparticle formation kinetics and the influence of reaction conditions. The adsorbed content of the maltodextrin was characterized using thermogravimetric analysis (TGA).
Surfpack is a library of multidimensional function approximation methods useful for efficient surrogate-based sensitivity/uncertainty analysis or calibration/optimization. I will survey current Surfpack meta-modeling capabilities for continuous variables and describe recent progress generalizing to both continuous and categorical factors, including relevant test problems and analysis comparisons.
The development of functionalized polymer dielectrics based on poly(norbornene) and poly(PhONDI) (PhONDI = N-phenyl-7-oxanorbornene-5,6-dicarboximide) is presented. Functionalization of the polymer backbones by the thiol-ene reaction was examined to determine if thiol addition improved dielectric properties. Poly(norbornene) was not amenable to functionalization due to the propensity to crosslink under the reaction conditions studied. Poly(PhONDI) could be successfully functionalized, and the functionalized polymer was found to have increased breakdown strength as well as improved solution stability. Initial studies on the development of thiol-functionalized silica/poly(PhONDI) nanocomposites and their dielectric properties will also be discussed.
Novel low loss photopatternable matrix materials for IR metamaterial applications were synthesized using the ring opening metathesis polymerization reaction (ROMP) of norbornene followed by a partial hydrogenation to remove most of the IR absorbing olefin groups which absorb in the 8-12 {micro}m range. Photopatterning was achieved via crosslinking of the remaining olefin groups with alpha, omega-dithiols via the thiol-ene coupling reaction. Since ROMP is a living polymerization the molecular weight of the polymer can be controlled simply by varying the ratio of catalyst to monomer. In order to determine the optimum photopattenable IR matrix material we varied the amount of olefin remaining after the partial hydrogenation. Hydrogenation was accomplished using tosyl hydrazide. The degree of hydrogenation can be controlled by altering the reaction time or reaction stoichiometry and the by-products can be easily removed during workup by precipitation into ethanol. Several polymers have been prepared using this reduction scheme including two polymers which had 54% and 68% olefin remaining. Free standing films (approx. 12 {micro}m) were prepared from the 68% olefin material using draw-down technique and subsequently irradiated with a UV lamp (365 nm) for thirty minutes to induce crosslinking via thiol-ene reaction. After crosslinking, the olefin IR-absorption band disappeared and the Tg of the matrix material increased; both desirable properties for IR metamaterial applications. The polymer system has inherent photopatternable behavior primarily because of solubility differences between the pre-polymer and cross-linked matrix. Photopatterned structures using the 54% as well as the 68% olefin material were easily obtained. The synthesis, processing, and IR absorption data and the ramifications to dielectric metamaterials will be discussed.
Silicon microfabrication has seen many decades of development, yet the structural reliability of microelectromechanical systems (MEMS) is far from optimized. The fracture strength of Si MEMS is limited by a combination of poor toughness and nanoscale etch-induced defects. A MEMS-based microtensile technique has been used to characterize the fracture strength distributions of both standard and custom microfabrication processes. Recent improvements permit 1000's of test replicates, revealing subtle but important deviations from the commonly assumed 2-parameter Weibull statistical model. Subsequent failure analysis through a combination of microscopy and numerical simulation reveals salient aspects of nanoscale flaw control. Grain boundaries, for example, suffer from preferential attack during etch-release thereby forming failure-critical grain-boundary grooves. We will discuss ongoing efforts to quantify the various factors that affect the strength of polycrystalline silicon, and how weakest-link theory can be used to make worst-case estimates for design.