Publications

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A multi-laboratory ontology construction effort during the summer and fall of 2009 prototyped an ontology for counterfeit semiconductor manufacturing. This effort included an ontology development team and an ontology validation methods team. Here the third team of the Ontology Project, the Data Analysis (DA) team reports on their approaches, the tools they used, and results for mining literature for terminology pertinent to counterfeit semiconductor manufacturing. A discussion of the value of ontology-based analysis is presented, with insights drawn from other ontology-based methods regularly used in the analysis of genomic experiments. Finally, suggestions for future work are offered.

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There is an increasing awareness that efficient and effective nuclear facility design is best achieved when requirements from the 3S disciplines Safety, Safeguards, and Security - are balanced and intrinsic to the facility design. This can be achieved when policy, processes, methods, and technologies are understood and applied in these areas during all phases of the design process. For the purposes of this paper, Security-by-design will be defined as the system level incorporation of the physical protection system (PPS) into a new or retrofitted nuclear power plant (NPP) or nuclear facility (NF) resulting in intrinsic security. Security-by-design can also be viewed as a framework to achieve robust and durable security systems. This paper reports on work performed to date to create a Security-by-Design Handbook, under a bilateral agreement between the United States and Japan, specifically, a review of physical protection principles and best practices, and a decommissioning to better understand where these principles and practices can be applied. This paper describes physical protection principles and best practices to achieve security-by- design that were gathered from International, Japanese, and U.S. sources. Principles are included for achieving security early in the design process where security requirements are typically less costly and easier to incorporate. The paper then describes a generic design process that covers the entire facility lifecycle from scoping and planning of the project to decommissioning and decontamination. Early design process phases, such as conceptual design, offer opportunities to add security features intrinsic to the facility design itself. Later phases, including design engineering and construction, are important for properly integrating security features into a coherent design and for planning for and assuring the proper performance of the security system during the operation and decommissioning of the facility. The paper also describes some future activities on this bilateral project to create a Security-by-Design Handbook. When completed, the Handbook is intended to assist countries with less experience in nuclear power programs to apply principles and best practices in an effective and efficient manner as early in the design as possible to achieve robust and durable security.

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The objective is to find the optimal fuel inventory management strategy roadmap for each supplier along the fuel delivery supply chain. SoSAT (System of Systems Analysis Toolset) Enterprise is a suite of software tools: State Model tool; Stochastic simulation tool; Advanced data visualization tools; and Optimization tools. Initially designed to provide DoDand supporting organizations the capability to analyze a System-of-Systems (SoS) and its various platforms: (1) Supporting multiple US Army Program Executive Office Integration (PEO-I) trade studies; (2) Supporting US Army Program Executive Office of Ground Combat Systems (PEO GCS) for Fleet Management and Modernization Planning initiative; and (3) Participating in formal Verification, Validation & Accreditation effort with Army Organizations (AMSAA and ATEC).

The Department of Defense's (DoD) Energy Posture identified dependence of the US Military on fossil fuel energy as a key issue facing the military. Inefficient energy consumption leads to increased costs, effects operational performance and warfighter protection through large and vulnerable logistics support infrastructures. Military's use of energy is a critical national security problem. DoD's proposed metrics Fully Burdened Cost of Fuel and Energy Efficiency Key Performance Parameter (FBCF and Energy KPP) are a positive step to force energy use accountability onto Military programs. The ability to measure impacts of sustainment are required to fully measure Energy KPP. Sandia's work with Army demonstrates the capability to measure performance which includes energy constraint.

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After more than 50 years of molecular simulations, accurate empirical models are still the bottleneck in the wide adoption of simulation techniques. Addressing this issue with a fresh paradigm is the need of the day. In this study, we outline a new genetic-programming based method to develop empirical models for a system purely from its energy and/or forces. While the approach was initially developed for the development of classical force-fields from ab-initio calculations, we also discuss its application to the molecular coarse-graining of methanol. Two models, one representing methanol by a single site and the other via two sites will be developed using this method. They will be validated against existing coarse-grained potentials for methanol by comparing thermophysical properties.

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In the past decade, organic optoelectronic devices have made much advances that they become viable technologies. These organic optoelectronic devices involve integration of organics with highly dissimilar materials, e.g. metals, semiconductors, and oxides, with critical device actions taking places at the organic-inorganic interfaces. For examples, in organic photovoltaics, exciton dissociation and carrier separation occur at the donor-acceptor heterojunctions; careful design of junction area and band alignment is critical for optimizing device performance. In this talk, I will show two examples of modifying organic-inorganic interfaces with alkanethiol self-assembled monolayers (SAMs) to improve device performance. Alkanethiols are large band gap molecules that are expected to act as a transport barrier. When the Au cathode in polyfluorene OLEDs is modified with alkanethiol SAMs, the current is found to be lower while the output luminescent intensity higher, leading to higher external quantum efficiency at a given current density. In ZnO-polythiophene hybrid solar cells, increasing alkanethiol SAM length surprisingly leads to higher photocurrent, despite the SAM reduces electron transfer. I will discuss the mechanisms behind these unexpected improvements.

This document is the final report for the Sandia National Laboratory funded Student Fellowship position at New Mexico State University (NMSU) from 2008 to 2010. Ivan Mecimore, the PhD student in Electrical Engineering at NMSU, was conducting research into image and video processing techniques to identify features and correlations within images without requiring the decoding of the data compression. Such an analysis technique would operate on the encoded bit stream, potentially saving considerable processing time when operating on a platform that has limited computational resources. Unfortunately, the student has elected in mid-year not to continue with his research or the fellowship position. The student is unavailable to provide any details of his research for inclusion in this final report. As such, this final report serves solely to document the information provided in the previous end of year summary.

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Structural phase transformations between ferroelectric (FE), antiferroelectric (AFE), and paraelectric (FE) phases are frequently observed in the zirconia-rich phase region on the lead zirconate-titanate (PZT) phase diagram. Since the free energy difference among these phases is small, phase transformation can be easily induced by temperature, pressure and electric field. These induced transformation characteristics have been used for many practical applications. This study focuses on a hydrostatic pressure induced FE-to-AFE phase transformation in a tin modified PZT ceramic (PSZT). The relative phase stability between FE and AFE phases is determined by the dielectric permittivity measurement as a function of temperature from -60 C to 125 C. A pressure-temperature phase diagram for the PSZT system will be presented.

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Material control and accounting (MC&A) safeguards operations that track and account for critical assets at nuclear facilities provide a key protection approach for defeating insider adversaries. These activities, however, have been difficult to characterize in ways that are compatible with the probabilistic path analysis methods that are used to systematically evaluate the effectiveness of a site's physical protection (security) system (PPS). MC&A activities have many similar characteristics to operator procedures performed in a nuclear power plant (NPP) to check for anomalous conditions. This work applies human reliability analysis (HRA) methods and models for human performance of NPP operations to develop detection probabilities for MC&A activities. This has enabled the development of an extended probabilistic path analysis methodology in which MC&A protections can be combined with traditional sensor data in the calculation of PPS effectiveness. The extended path analysis methodology provides an integrated evaluation of a safeguards and security system that addresses its effectiveness for attacks by both outside and inside adversaries.

Historically, U.S. arms control policy and the U.S. nuclear weapons enterprise have been reactive to each other, rather than interdependent and mutually reinforcing. One element of the divergence has been the long timescale necessary to plan and create substantive changes in the infrastructure vs. the inherent unpredictability of arms control outcomes. We explore several examples that illustrate this tension, some of the costs and implications associated with this reactive paradigm, and illustrate that, while the nuclear weapons enterprise has long considered the implications of arms control in sizing capacity of its missions, it has not substantively considered arms control in construction requirement for capabilities and products. Since previous arms control agreements have limited numbers and types of deployed systems, with delivery systems as the object of verification, this disconnect has not been forefront. However, as future agreements unfold, the warhead itself may become the treaty limited item and the object of verification. Such a scenario might offer both the need and the opportunity to integrate nuclear weapons and arms control requirements in unprecedented ways. This paper seeks to inspire new thinking on how such integration could be fostered and the extent to which it can facilitate significant reduction in nuclear stockpiles.

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We present a new fabrication technique called Membrane Projection Lithography for the production of three-dimensional metamaterials at infrared wavelengths. Using this technique, multilayer infrared metamaterials that include both in-plane and out-of-plane resonators can be fabricated.

With increasing concern over the ability to detect and characterize special nuclear materials, the need for computer codes that can successfully predict the response of detector systems to various measurement scenarios is extremely important. These computer algorithms need to be benchmarked against a variety of experimental configurations to ensure their accuracy and understand their limitations. The Monte Carlo code MCNP-PoliMi is a modified version of the MCNP-4c code. Recently these modifications have been ported into the new MCNPX 2.6.0 code, which gives the new MCNPX-PoliMi a wider variety of options and abilities, taking advantage of the improvements made to MCNPX. To verify the ability of the MCNPX-PoliMi code to simulate the response of a neutron multiplicity detector simulated results were compared to experimental data. The experiment consisted of a 4.5-kg sphere of alpha-phase plutonium that was moderated with various thicknesses of polyethylene. The results showed that our code system can simulate the multiplicity distributions with relatively good agreement with measured data. The enhancements made to MCNP since the release of MCNP-4c have had little to no effect on the ability of the MCNP-PoliMi to resolve the discrepancies observed in the simulated neutron multiplicity distributions when compared experimental data.

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A two-dimensional phononic crystal (PnC) that can operate in the GHz range is created in a freestanding silicon substrate using NanoFIBrication (using a focused ion beam (FIB) to fabricate nanostructures). First, a simple cubic 6.75 x 6.75 ?m array of vias with 150 nm spacing is generated. After patterning the vias, they are backfilled with void-free tungsten scatterers. Each via has a diameter of 48 nm. Numerical calculations predict this 2D PnC will generate a band gap near 22 GHz. A protective layer of chromium on top of the thin (100 nm) silicon membrane confines the surface damage to the chromium, which can be removed at a later time. Inspection of the underside of the membrane shows the vias flaring out at the exit, which we are dubbing the 'trumpet effect'. The trumpet effect is explained by modeling the lateral damage in a freestanding membrane.

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This brief paper explores the development of scalable, nonlinear, fully-implicit solution methods for a stabilized unstructured finite element (FE) discretization of the 2D incompressible (reduced) resistive MHD system. The discussion considers the stabilized FE formulation in context of a fully-implicit time integration and direct-to-steady-state solution capability. The nonlinear solver strategy employs Newton-Krylov methods, which are preconditioned using fully-coupled algebraic multilevel (AMG) techniques and a new approximate block factorization (ABF) preconditioner. The intent of these preconditioners is to enable robust, scalable and efficient solution approaches for the large-scale sparse linear systems generated by the Newton linearization. We present results for the fully-coupled AMG preconditioner for two prototype problems, a low Lundquist number MHD Faraday conduction pump and moderately-high Lundquist number incompressible magnetic island coalescence problem. For the MHD pump results we explore the scaling of the fully-coupled AMG preconditioner for up to 4096 processors for problems with up to 64M unknowns on a CrayXT3/4. Using the island coalescence problem we explore the weak scaling of the AMG preconditioner and the influence of the Lundquist number on the iteration count. Finally we present some very recent results for the algorithmic scaling of the ABF preconditioner.

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Phase transformation between the ferroelectric (FE) and the antiferroelectric (AFE) phases in tin modified lead zirconate titanate (PSZT) ceramics can be influenced by pressure and electric field. Increasing the pressure has the tendency to favor the AFE phase while electric field favors the FE phase. In this study, these phase transformations are studied as functions of external pressure, temperature, and dc bias. The shifting of transformation temperature and the relative phase stability between FE and AFE with respect to these external parameters will be presented. Results will be compared to a pressure-induced depoling behavior (or FE-to-AFE phase transformation) for the PSZT ceramic. Fundamental issues relates to the relative phase stability will be discussed from the perspective of lattice dynamics theory.

Grid-tied PV energy smoothing was implemented by using a valve regulated lead-acid (VRLA) battery as a temporary energy storage device to both charge and discharge as required to smooth the inverter energy output from the PV array. Inverter output was controlled by the average solar irradiance over the previous 1h time interval. On a clear day the solar irradiance power curve is offset by about 1h, while on a variable cloudy day the inverter output power curve will be smoothed based on the average solar irradiance. Test results demonstrate that this smoothing algorithm works very well. Battery state of charge was more difficult to manage because of the variable system inefficiencies. Testing continued for 30-days and established consistent operational performance for extended periods of time under a wide variety of resource conditions. Both battery technologies from Exide (Absolyte) and East Penn (Advanced Valve Regulated Lead-Acid) proved to cycle well at a partial state of charge over the time interval tested.

Dielectric resonators are an effective means to realize isotropic, low-loss optical metamaterials. As proof of this concept, a cubic resonator is analytically designed and then tested in the long-wave infrared.

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Dynamical systems theory provides a powerful framework for understanding the behavior of complex evolving systems. However applying these ideas to large-scale dynamical systems such as discretizations of multi-dimensional PDEs is challenging. Such systems can easily give rise to problems with billions of dynamical variables, requiring specialized numerical algorithms implemented on high performance computing architectures with thousands of processors. This talk will describe LOCA, the Library of Continuation Algorithms, a suite of scalable continuation and bifurcation tools optimized for these types of systems that is part of the Trilinos software collection. In particular, we will describe continuation and bifurcation analysis techniques designed for large-scale dynamical systems that are based on specialized parallel linear algebra methods for solving augmented linear systems. We will also discuss several other Trilinos tools providing nonlinear solvers (NOX), eigensolvers (Anasazi), iterative linear solvers (AztecOO and Belos), preconditioners (Ifpack, ML, Amesos) and parallel linear algebra data structures (Epetra and Tpetra) that LOCA can leverage for efficient and scalable analysis of large-scale dynamical systems.

Near Real Time Accountability (NRTA) of actinides at high precision in reprocessing plants has been a long sought-after goal in the safeguards community. Achieving this goal is hampered by the difficulty of making precision measurements in the reprocessing environment, equipment cost, and impact to plant operations. Thus the design of future reprocessing plants requires an optimization of different approaches. The Separations and Safeguards Performance Model, developed at Sandia National Laboratories, was used to evaluate a number of NRTA strategies in a UREX+ reprocessing plant. Strategies examined include the incorporation of additional actinide measurements of internal plant vessels, more use of process monitoring data, and the option of periodic draining of inventory to key tanks. Preliminary results show that the addition of measurement technologies can increase the overall measurement uncertainty due to additional error propagation, so care must be taken when designing an advanced system. Initial results also show that relying on a combination of different NRTA techniques will likely be the best option. The model provides a platform for integrating all the data. The modeling results for the different NRTA options under various material loss conditions will be presented.

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Simulating the detailed evolution of microstructure at the mesoscale is increasingly being addressed by a number of methods. Discrete element modeling and Potts kinetic Monte Carlo have achieved success in capturing different aspects of sintering well. Discrete element cannot treat the details of neck formation and other shape evolution, especially when considering particles of arbitrary shapes. Potts kMC treats the micorstructural evolution very well, but cannot incorporate complex stress states that form especially during differential sintering. A model that is capable of simulating microstructural evolution during sintering at the mesoscale and can incorporate differential stresses is being developed. This multi-physics model that can treat both interfacial energies and the inter-particle stresses will be introduced. It will be applied to simulate microstructural evolution while resolving individual particles and the stresses that develop between them due to local shrinkage. Results will be presented and the future development of this model will be discussed.

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The National Nuclear Security Administration (NNSA) has submitted an application to the Nuclear Regulatory Commission (NRC) for the air shipment of plutonium metal within the Plutonium Air Transportable (PAT-1) packaging. The PAT-1 packaging is currently authorized for the air transport of plutonium oxide in solid form only. The INMM presentation will provide a limited overview of the scope of the plutonium metal initiative and provide a status of the NNSA application to the NRC.

The Standing Committee on International Security of Radioactive and Nuclear Materials in the Nonproliferation and Arms Control Division conducted its fourth annual workshop in February 2010 on Reducing the Risk from Radioactive and Nuclear Materials. This workshop examined new technologies in real-time tracking of radioactive materials, new risks and policy issues in transportation security, the best practices and challenges found in addressing illicit radioactive materials trafficking, industry leadership in reducing proliferation risk, and verification of the Nuclear Nonproliferation Treaty, Article VI. Technology gaps, policy gaps, and prioritization for addressing the identified gaps were discussed. Participants included academia, policy makers, radioactive materials users, physical security and safeguards specialists, and vendors of radioactive sources and transportation services. This paper summarizes the results of this workshop with the recommendations and calls to action for the Institute of Nuclear Materials Management (INMM) membership community.

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The data in many disciplines such as social networks, web analysis, etc. is link-based, and the link structure can be exploited for many different data mining tasks. In this paper, we consider the problem of temporal link prediction: Given link data for time periods 1 through T, can we predict the links in time period T + 1? Specifically, we look at bipartite graphs changing over time and consider matrix- and tensor-based methods for predicting links. We present a weight-based method for collapsing multi-year data into a single matrix. We show how the well-known Katz method for link prediction can be extended to bipartite graphs and, moreover, approximated in a scalable way using a truncated singular value decomposition. Using a CANDECOMP/PARAFAC tensor decomposition of the data, we illustrate the usefulness of exploiting the natural three-dimensional structure of temporal link data. Through several numerical experiments, we demonstrate that both matrix- and tensor-based techniques are effective for temporal link prediction despite the inherent difficulty of the problem.

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.

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Doppler radars can distinguish targets from clutter if the target's velocity along the radar line of sight is beyond that of the clutter. Some targets of interest may have a Doppler shift similar to that of clutter. The nature of sea clutter is different in the clutter and exo-clutter regions. This behavior requires special consideration regarding where a radar can expect to find sea-clutter returns in Doppler space and what detection algorithms are most appropriate to help mitigate false alarms and increase probability of detection of a target. This paper studies the existing state-of-the-art in the understanding of Doppler characteristics of sea clutter and scattering from the ocean to better understand the design and performance choices of a radar in differentiating targets from clutter under prevailing sea conditions.

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Unbalanced double null ELMy H-mode configurations in DIII-D are used to simulate the situation in ITER high triangularity, burning plasma magnetic equilibria, where the second X-point lies close to the top of the vacuum vessel, creating a secondary divertor region at the upper blanket modules. The measured plasma conditions in the outer secondary divertor closely duplicated those projected for ITER. {sup 13}CH{sub 4} was injected into the secondary outer divertor to simulate sputtering there. The majority of the {sup 13}C found was in the secondary outer divertor. This material migration pattern is radically different than that observed for main wall {sup 13}CH{sub 4} injections into single null configurations where the deposition is primarily at the inner divertor. The implications for tritium codeposition resulting from sputtering at the secondary divertor in ITER are significant since release of tritium from Be co-deposits at the main wall bake temperature for ITER, 240 C, is incomplete. The principal features of the measured {sup 13}C deposition pattern have been replicated by the OEDGE interpretive code.

Motomesh is a Motorola product that performs mesh networking at both the client and access point levels and allows broadband mobile data connections with or between clients moving at vehicular speeds. Sandia National aboratories has extensive experience with this product and its predecessors in infrastructure-less mobile environments. This report documents experiments, which characterize certain aspects of how the Motomesh network performs when obile units are added to a fixed network infrastructure.

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When a fluid jet impinges on a solid substrate, a variety of behaviors may occur around the impact region. One example is mounding, where the fluid enters the impact region faster than it can flow away, forming a mound of fluid above the main surface. For some operating conditions, this mound can destabilize and buckle, entraining air in the mound. Other behaviors include submerging flow, where the jet impinges into an otherwise steady pool of liquid, entraining a thin air layer as it enters the pool. This impact region is one of very high shear rates and as such, complex fluids behave very differently than do Newtonian fluids. In this work, we attempt to characterize this range of behavior for Newtonian and non-Newtonian fluids using dimensionless parameters. We model the fluid as a modified Bingham-Carreau-Yasuda fluid, which exhibits the full range of pseudoplastic flow properties throughout the impact region. Additionally, we study viscoelastic effects through the use of the Giesekus model. Both 2-D and 3-D numerical simulations are performed using a variety of finite element method techniques for tracking the jet interface, including Arbitrary Lagrangian Eulerian (ALE), diffuse level sets, and a conformal decomposition finite element method (CDFEM). The presence of shear-thinning characteristics drastically reduces unstable mounding behavior, yet can lead to air entrainment through the submerging flow regime. We construct an operating map to understand for what flow parameters mounding and submerging flows will occur, and how the fluid rheology affects these behaviors. This study has many implications in high-speed industrial bottle filling applications.

To test the hypothesis that high quality 3D Earth models will produce seismic event locations which are more accurate and more precise, we are developing a global 3D P wave velocity model of the Earth's crust and mantle using seismic tomography. In this paper, we present the most recent version of our model, SALSA3D version 1.5, and demonstrate its ability to reduce mislocations for a large set of realizations derived from a carefully chosen set of globally-distributed ground truth events. Our model is derived from the latest version of the Ground Truth (GT) catalog of P and Pn travel time picks assembled by Los Alamos National Laboratory. To prevent over-weighting due to ray path redundancy and to reduce the computational burden, we cluster rays to produce representative rays. Reduction in the total number of ray paths is {approx}50%. The model is represented using the triangular tessellation system described by Ballard et al. (2009), which incorporates variable resolution in both the geographic and radial dimensions. For our starting model, we use a simplified two layer crustal model derived from the Crust 2.0 model over a uniform AK135 mantle. Sufficient damping is used to reduce velocity adjustments so that ray path changes between iterations are small. We obtain proper model smoothness by using progressive grid refinement, refining the grid only around areas with significant velocity changes from the starting model. At each grid refinement level except the last one we limit the number of iterations to prevent convergence thereby preserving aspects of broad features resolved at coarser resolutions. Our approach produces a smooth, multi-resolution model with node density appropriate to both ray coverage and the velocity gradients required by the data. This scheme is computationally expensive, so we use a distributed computing framework based on the Java Parallel Processing Framework, providing us with {approx}400 processors. Resolution of our model is assessed using a variation of the standard checkerboard method. We compare the travel-time prediction and location capabilities of SALSA3D to standard 1D models via location tests on a global event set with GT of 5 km or better. These events generally possess hundreds of Pn and P picks from which we generate different realizations of station distributions, yielding a range of azimuthal coverage and ratios of teleseismic to regional arrivals, with which we test the robustness and quality of relocation. The SALSA3D model reduces mislocation over standard 1D ak135 regardless of Pn to P ratio, with the improvement being most pronounced at higher azimuthal gaps.

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Sandia National Laboratories develops technologies to: (1) sustain, modernize, and protect our nuclear arsenal (2) Prevent the spread of weapons of mass destruction; (3) Provide new capabilities to our armed forces; (4) Protect our national infrastructure; (5) Ensure the stability of our nation's energy and water supplies; and (6) Defend our nation against terrorist threats. We identified the need for a single overarching Integrated Workplace Management System (IWMS) that would enable us to focus on customer missions and improve FMOC processes. Our team selected highly configurable commercial-off-the-shelf (COTS) software with out-of-the-box workflow processes that integrate strategic planning, project management, facility assessments, and space management, and can interface with existing systems, such as Oracle, PeopleSoft, Maximo, Bentley, and FileNet. We selected the Integrated Workplace Management System (IWMS) from Tririga, Inc. Facility Management System (FMS) Benefits are: (1) Create a single reliable source for facility data; (2) Improve transparency with oversight organizations; (3) Streamline FMOC business processes with a single, integrated facility-management tool; (4) Give customers simple tools and real-time information; (5) Reduce indirect costs; (6) Replace approximately 30 FMOC systems and 60 homegrown tools (such as Microsoft Access databases); and (7) Integrate with FIMS.

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Modeling the interaction of dislocations with internal boundaries and free surfaces is essential to understanding the effect of material microstructure on dislocation motion. However, discrete dislocation dynamics methods rely on infinite domain solutions of dislocation fields which makes modeling of heterogeneous materials difficult. A finite domain dislocation dynamics capability is under development that resolves both the dislocation array and polycrystalline structure in a compatible manner so that free surfaces and material interfaces are easily treated. In this approach the polycrystalline structure is accommodated using the GFEM, and the displacement due to the dislocation array is added to the displacement approximation. Shown in figure 1 are representative results from simulations of randomly placed and oriented dislocation sources in a cubic nickel polycrystal. Each grain has a randomly assigned (unique) material basis, and available glide planes are chosen accordingly. The change in basis between neighboring grains has an important effect on the motion of dislocations since the resolved shear on available glide planes can change dramatically. Dislocation transmission through high angle grain boundaries is assumed to occur by absorption into the boundary and subsequent nucleation in the neighboring grain. Such behavior is illustrated in figure 1d. Nucleation from the vertically oriented source in the bottom right grain is due to local stresses from dislocation pile-up in the neighboring grain. In this talk, the method and implementation is presented as well as some representative results from large scale (i.e., massively parallel) simulations of dislocation motion in cubic nano-domain nickel alloy. Particular attention will be paid to the effect of grain size on polycrystalline strength.

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The island of Lanai is currently one of the highest penetration PV micro grids in the world, with the 1.2 MWAC La Ola Solar Farm operating on a grid with a peak net load of 4.7 MW. This facility interconnects to one of Lanai's three 12.47 kV distribution circuits. An initial interconnection requirements study (IRS) determined that several control and performance features are necessary to ensure safe and reliable operation of the island grid. These include power curtailment, power factor control, over/under voltage and frequency ride through, and power ramp rate limiting. While deemed necessary for stable grid operation, many of these features contradict the current IEEE 1547 interconnection requirements governing distributed generators. These controls have been successfully implemented, tested, and operated since January 2009. Currently, the system is producing power in a curtailed mode according to the requirements of a power purchase agreement (PPA).

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The impact of humidity and temperature on a zinc oxide based transparent conducting oxide (TCO) was assessed under accelerated aging conditions. An in situ electroanalytical method was used to monitor the electrical properties for a conducting zinc oxide under controlled atmospheric (humidity, temperature and irradiation) conditions. A review of thin film photovoltaic (PV) literature has shown one major failure mode of cells/modules is associated with the ingress of water into modules in the field. Water contamination has been shown to degrade the performance of the TCO in addition to corroding interconnects and other conductive metals/materials associated with the module. Water ingress is particularly problematic in flexible thin film PV modules since traditional encapsulates such as poly(ethyl vinyl acetate) (EVA) have high water vapor transmission rates. The accelerated aging studies of the zinc oxide based TCOs will allow acceleration factors and kinetic parameters to be determined for reliability purposes.

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The behavior of water confined in porous materials influences macroscopic phenomena such as solute and water mobility, ion exchange, and adsorption. While the properties of bulk water are generally understood, that of nanoconfined water remains an active area of research. We used molecular simulation and inelastic neutron scattering (INS) to investigate the effect of local structure on the vibrational behavior of nanoconfined water. We focus specifically on the nanosized pores found in the 2:1 phyllosilicate clay minerals palygorskite and sepiolite. These are charge neutral, Mg-rich trioctahedral clays with idealized formulas Mg{sub 5}Si{sub 8}O{sub 20} (OH){sub 2} {center_dot} 8H{sub 2}O and Mg{sub 8}Si{sub 12}O{sub 30} (OH){sub 2} {center_dot} 12H{sub 2}O for palygorskite and sepiolite, respectively. The regular pattern of inverted phyllosilicate layers results in narrow channels with effective van der Waals dimensions of 3.61 {angstrom} x 8.59 {angstrom} (palygorskite) and 4.67 {angstrom} x 12.29 {angstrom} (sepiolite). These clay minerals represent a unique opportunity to study water adsorbed at 'inner edge' sites of uncoordinated Mg{sup 2+}. INS spectra taken at 90 K reveal a large shift in the water librational edge between palygorskite (358 cm{sup -1}) and sepiolite (536 cm{sup -1}), indicating less restricted water motion in the smaller-pore palygorskite. The librational edge of the reference sample (ice I{sub h}) is similar to sepiolite, which confirms the unique water behavior in palygorskite. We used both classical molecular dynamics (CMD) simulations and more rigorous density functional theory (DFT) calculations to investigate the hydrogen bonding environment and vibrational behavior of structural water, defined as those water molecules coordinated to Mg{sup 2+} along the pore walls. These waters remain coordinated throughout the 1-ns timescale of the CMD simulations, and the resulting vibrational spectra indicate a similar shift in the water librational edges seen in the INS spectra. The DFT-optimized structures indicate differences in hydrogen bonding between palygorskite and sepiolite, which could explain the librational shift. Corner-sharing silicate tetrahedra in palygorskite are tilted with respect to the crystallographic a-axis due to the induced strain of layer inversion. As a result, only two short (1.9 {angstrom}) hydrogen bonds form between each water and the framework. In contrast, the relatively unstrained sepiolite structure, each water forms three hydrogen bonds with the framework, and at greater distances (2.0 {angstrom} - 2.5 {angstrom}).

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The Al Tuwaitha nuclear complex near Baghdad contains a number of facilities from Saddam Hussan's nuclear weapons program. Past military operations, lack of upkeep and looting have created an enormous radioactive waste problem at the Al Tuwaitha complex, which contains various, uncharacterized radioactive wastes, yellow cake, sealed radioactive sources, and contaminated metals that must be constantly guarded. Iraq has never had a radioactive waste disposal facility and the lack of a disposal facility means that ever increasing quantities of radioactive material must be held in guarded storage. The Iraq Nuclear Facility Dismantlement and Disposal Program (the NDs Program) has been initiated by the U.S. Department of State (DOS) to assist the Government of Iraq (GOI) in eliminating the threats from poorly controlled radioactive materials, while building human capacities so that the GOI can manage other environmental cleanups in their country. The DOS is funding the IAEA to provide technical assistance via Technical Cooperation projects. Program coordination will be provided by the DOS, consistent with GOI policies, and Sandia National Laboratories will be responsible for coordination of participants and waste management support. Texas Tech University will continue to provide in-country assistance, including radioactive waste characterization and the stand-up of the Iraq Nuclear Services Company. The GOI owns the problems in Iraq and will be responsible for implementation of the NDs Program.

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Shales and other mudstones are the most abundant rock types in sedimentary basins, yet have received comparatively little attention. Common as hydrocarbon seals, these are increasingly being targeted as unconventional gas reservoirs, caprocks for CO{sub 2} sequestration, and storage repositories for waste. The small pore and grain size, large specific surface areas, and clay mineral structures lend themselves to rapid reaction rates accompanying changes in stress, pressure, temperature and chemical conditions. Under far from equilibrium conditions, mudrocks display a variety of spatio-temporal self-organized phenomena arising from the nonlinear coupling of mechanics with chemistry. Beginning with a detailed examination of nano-scale pore network structures in mudstones, we discuss the dynamics behind such self-organized phenomena as pressure solitons, chemically-induced flow self focusing and permeability transients, localized compaction, time dependent well-bore failure, and oscillatory osmotic fluxes as they occur in clay-bearing sediments. Examples are draw from experiments, numerical simulation, and the field. These phenomena bear on the ability of these rocks to serve as containment barriers.

The characterization of former military munitions ranges is critical in the identification of areas likely to contain residual unexploded ordnance (UXO). Although these ranges are large, often covering tens-of-thousands of acres, the actual target areas represent only a small fraction of the sites. The challenge is that many of these sites do not have records indicating locations of former target areas. The identification of target areas is critical in the characterization and remediation of these sites. The Strategic Environmental Research and Development Program (SERDP) and Environmental Security Technology Certification Program (ESTCP) of the DoD have been developing and implementing techniques for the efficient characterization of large munitions ranges. As part of this process, high-resolution LIDAR terrain data sets have been collected over several former ranges. These data sets have been shown to contain information relating to former munitions usage at these ranges, specifically terrain cratering due to high-explosives detonations. The location and relative intensity of crater features can provide information critical in reconstructing the usage history of a range, and indicate areas most likely to contain UXO. We have developed an automated procedure using an adaptation of the Circular Hough Transform for the identification of crater features in LIDAR terrain data. The Circular Hough Transform is highly adept at finding circular features (craters) in noisy terrain data sets. This technique has the ability to find features of a specific radius providing a means of filtering features based on expected scale and providing additional spatial characterization of the identified feature. This method of automated crater identification has been applied to several former munitions ranges with positive results.

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Deformation and fracture of thin films on compliant substrates are key factors constraining the performance of emerging flexible substrate devices. These systems often contain layers of thin polymer, ceramic and metallic films and stretchable interconnects where differing properties induce high normal and shear stresses. As long as the films remain bonded to the substrates, they may deform far beyond their freestanding form. Once debonded, substrate constraint disappears leading to film failure. Experimentally it is very difficult to measure properties in these systems at sub-micron and nanoscales. Theoretically it is very difficult to determine the contributions from the films, interfaces, and substrates. As a result our understanding of deformation and fracture behavior in compliant substrate systems is limited. This motivated a study of buckle driven delamination of thin hard tungsten films on pure PMMA substrates. The films were sputter deposited to thicknesses of 100 nm, 200 nm, and 400 nm with a residual compressive stress of 1.7 GPa. An aluminum oxide interlayer was added on several samples to alter interfacial composition. Buckles formed spontaneously on the PMMA substrates following film deposition. On films without the aluminum oxide interlayer, an extensive network of small telephone cord buckles formed following deposition, interspersed with regions of larger telephone cord buckles. On films with an aluminum oxide interlayer, telephone cord buckles formed creating a uniform widely spaced pattern. Through-substrate optical observations revealed matching buckle patterns along the film-substrate interface indicating that delamination occurred for large and small buckles with and without an interlayer. The coexistence of large and small buckles on the same substrate led to two distinct behaviors as shown in Figure 2 where normalized buckle heights are plotted against normalized film stress. The behaviors deviate significantly from behavior predicted by rigid elastic solutions. To address this issue we developed a finite element analysis technique that employed a cohesive zone model to simulate interfacial crack growth. Specifying the traction-separation relationship, cohesive strength, and work of separation along with film thickness, film stress, and film and substrate properties, buckle width and height were determined as a function of interfacial toughness. The simulations indicate that an analysis based on rigid substrate solutions significantly underestimate toughness for prescribed buckle widths: a result consistent with an analysis by Yu and Hutchinson that pieced together a solution based on non-linear plate theory with a solution for the linear film on substrate problem. More importantly, the results defined a lower limiting bound to seemingly disparate buckle deflection data. The variance from linear elastic behavior, especially for the small buckles, indicates more than substrate compliance is controlling behavior. Comparison of the experimental results with cohesive zone simulations suggests that the two buckle behaviors are associated with different levels of substrate yielding. In this presentation we will use the results to show how substrate compliance and deformation affect delamination and buckling of films on compliant substrates and provide a means to predict device performance.

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The ability to harvest all available energy from a photovoltaic (PV) array is essential if new system developments are to meet levelized cost of energy targets and achieve grid parity with conventional centralized utility power. Therefore, exercising maximum power point tracking (MPPT) algorithms, dynamic irradiance condition operation and startup and shutdown routines and evaluating inverter performance with various PV module fill-factor characteristics must be performed with a repeatable, reliable PV source. Sandia National Laboratories is collaborating with Ametek Programmable Power to develop and demonstrate a multi-port TerraSAS PV array simulator. The simulator will replicate challenging PV module profiles, enabling the evaluation of inverter performance through analyses of the parameters listed above. Energy harvest algorithms have traditionally implemented methods that successfully utilize available energy. However, the quantification of energy capture has always been difficult to conduct, specifically when characterizing the inverter performance under non-reproducible dynamic irradiance conditions. Theoretical models of the MPPT algorithms can simulate capture effectiveness, but full validation requires a DC source with representative field effects. The DC source being developed by Ametek and validated by Sandia is a fully integrated system that can simulate an IV curve from the Solar Advisor Model (SAM) module data base. The PV simulator allows the user to change the fill factor by programming the maximum power point voltage and current parameters and the open circuit voltage and short circuit current. The integrated PV simulator can incorporate captured irradiance and module temperature data files for playback, and scripted profiles can be generated to validate new emerging hardware embedded with existing and evolving MPPT algorithms. Since the simulator has multiple independent outputs, it also has the flexibility to evaluate an inverter with multiple MPPT DC inputs. The flexibility of the PV simulator enables the validation of the inverter's capability to handle vastly different array configurations.

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It has been experimentally demonstrated that deuterium gas-puff implosions at >15 MA are powerful sources of fusion neutrons. Analysis of these experiments indicates that a substantial fraction of the obtained DD fusion neutron yields {approx} 3 x 10{sup 13}, about 50%, might have been of thermonuclear origin. The goal of our study is to estimate the scaling of the thermonuclear neutron yield from deuterium gas-puff implosions with higher load currents available after the refurbishment of Z, both in the short-pulse ({approx}100 ns) and in the long-pulse ({approx}300 ns) implosion regimes. We report extensive ID and 2D radiation-hydrodynamic simulations of such implosions. The mechanisms of ion heating to the fusion temperatures of 7-10 keV are essentially the same as used in structured gas-puff loads to generate high Ar K-shell yields: shock thermalization of the implosion kinetic energy and subsequent adiabatic heating of the on-axis plasma. We investigate the role of high-atomic-number gas that can be added to the outer shell to improve both energy coupling of the imploded mass to the generator and energy transfer to the inner part of the load, due to radiative losses that make the outer shell thin. We analyze the effect of imposed axial magnetic field {approx}30-100 kG, which can contribute both to stabilization of the implosion and to Joule heating of the imploded plasma. Our estimates indicate that thermonuclear DD neutron yields approaching 10 are within the reach on refurbished Z.

A 0D circuit code is introduced to study the wire array switch concept introduced in. It has been implemented and researched at Imperial College. An exploding wire array, the switch, is in parallel with the load, an imploding wire array. Most of the current flows in the exploding array until it expands and becomes highly resistive. The 0D code contains simple models of Joule energy deposition and plasma expansion for W and Al wires. The purpose of the device is to produce fast Z-pinch implosion, below 100ns on MAGPIE and the Sandia Z machine. Self and mutual inductances are taken into consideration as well as the rocket model for wire ablation. The switch characteristics of the exploding array are prescribed and tuned up to agree with MAGPIE shots. The dependence of the device on the configuration of the arrays is studied and scaling to ZR conditions is explored.

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The maturation of distributed solar PV as an energy source requires that the technology no longer compete on module efficiency and manufacturing cost ($/Wp) alone. Solar PV must yield sufficient energy (kWh) at a competitive cost (c/kWh) to justify its system investment and ongoing maintenance costs. These metrics vary as a function of system design and interactions between parameters, such as efficiency and area-related installation costs. The calculation of levelized cost of energy includes energy production and costs throughout the life of the system. The life of the system and its components, the rate at which performance degrades, and operation and maintenance requirements all affect the cost of energy. Cost of energy is also affected by project financing and incentives. In this paper, the impact of changes in parameters such as efficiency and in assumptions about operating and maintenance costs, degradation rate and system life, system design, and financing will be examined in the context of levelized cost of energy.

In this talk, we present a collection of domain decomposition algorithms for mixed finite element formulations of elasticity and incompressible fluids. The key component of each of these algorithms is the coarse space. Here, the coarse spaces are obtained in an algebraic manner by harmonically extending coarse boundary data. Various aspects of the coarse spaces are discussed for both continuous and discontinuous interpolation of pressure. Further, both classical overlapping Schwarz and hybrid iterative substructuring preconditioners are described. Numerical results are presented for almost incompressible elasticity and the Navier Stokes equations which demonstrate the utility of the methods for both structured and irregular mesh decompositions. We also discuss a simple residual scaling approach which often leads to significant reductions in iterations for these algorithms.

High-frequency pressure-fluctuation measurements were made in AEDC Tunnel 9 at Mach 10 and the NASA Langley 15-Inch Mach 6 and 31-Inch Mach 10 tunnels. Measurements were made on a 7{sup o}-half-angle cone model. Pitot measurements of freestream pressure fluctuations were also made in Tunnel 9 and the Langley Mach-6 tunnel. For the first time, second-mode waves were measured in all of these tunnels, using 1-MHz-response pressure sensors. In Tunnel 9, second-mode waves could be seen in power spectra computed from records as short as 80 {micro}s. The second-mode wave amplitudes were observed to saturate and then begin to decrease in the Langley tunnels, indicating wave breakdown. Breakdown was estimated to occur near N {approx} 5 in the Langley Mach-10 tunnel. The unit-Reynolds-number variations in the data from Tunnel 9 were too large to see the same processes.

Sandia National Laboratories has conducted proof-of-concept experiments demonstrating effective knockdown and neutralization of aerosolized CBW simulants using charged DF-200 decontaminant sprays. DF-200 is an aqueous decontaminant, developed by Sandia National Laboratories, and procured and fielded by the US Military. Of significance is the potential application of this fundamental technology to numerous applications including mitigation and neutralization of releases arising during chemical demilitarization operations. A release mitigation spray safety system will remove airborne contaminants from an accidental release during operations, to protect personnel and limit contamination. Sandia National Laboratories recently (November, 2008) secured funding from the US Army's Program Manager for Non-Stockpile Chemical Materials Agency (PMNSCMA) to investigate use of mitigation spray systems for chemical demilitarization applications. For non-stockpile processes, mitigation spray systems co-located with the current Explosive Destruction System (EDS) will provide security both as an operational protective measure and in the event of an accidental release. Additionally, 'tented' mitigation spray systems for native or foreign remediation and recovery operations will contain accidental releases arising from removal of underground, unstable CBW munitions. A mitigation spray system for highly controlled stockpile operations will provide defense from accidental spills or leaks during routine procedures.

As computational science applications grow more parallel with multi-core supercomputers having hundreds of thousands of computational cores, it will become increasingly difficult for solvers to scale. Our approach is to use hybrid MPI/threaded numerical algorithms to solve these systems in order to reduce the number of MPI tasks and increase the parallel efficiency of the algorithm. However, we need efficient threaded numerical kernels to run on the multi-core nodes in order to achieve good parallel efficiency. In this paper, we focus on improving the performance of a multithreaded triangular solver, an important kernel for preconditioning. We analyze three factors that affect the parallel performance of this threaded kernel and obtain good scalability on the multi-core nodes for a range of matrix sizes.

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Because digital image correlation (DIC) has become such an important and standard tool in the toolbox of experimental mechanicists, a complete uncertainty quantification of the method is needed. It should be remembered that each DIC setup and series of images will have a unique uncertainty based on the calibration quality and the image and speckle quality of the analyzed images. Any pretest work done with a calibrated DIC stereo-rig to quantify the errors using known shapes and translations, while useful, do not necessarily reveal the uncertainty of a later test. This is particularly true with high-speed applications where actual test images are often less than ideal. Work has previously been completed on the mathematical underpinnings of DIC uncertainty quantification and is already published, this paper will present corresponding experimental work used to check the validity of the uncertainty equations.

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We demonstrate an optical gate architecture using electro-absorption modulator/photodiode pairs to perform AND and NOT functions. Optical bandwidth for both gates reach 40 GHz. Also shown are AND gate waveforms at 40 Gbps.

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Throughout its history, lighting technology has made tremendous progress: the efficiency with which power is converted into usable light has increased 2.8 orders of magnitude over three centuries. This progress has, in turn, fueled large increases in the consumption of light and productivity of human society. In this talk, we review an emerging new technology, solid-state lighting: its frontier performance potential; the underlying advances in physics and materials that might enable this performance potential; the resulting energy consumption and human productivity benefits; and the impact on worldwide III-V epi manufacture.

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Argon gas puff experiments using the long pulse mode of Saturn (230-ns rise time) have promise to increase the coupled energy and simplify operations because the voltage is reduced in vacuum and the forward-going energy is higher for the same Marx charge. The issue addressed in this work is to determine if the 12-cm-diameter triple nozzle used in Saturn long-pulse-mode experiments to date provides maximum K-shell yield, or if a different-radius nozzle provides additional radiation. Long-pulse implosions are modeled by starting with measured density distributions from the existing 12-cm-diameter nozzle, and then varying the outer radius in an implosion-energy-conserving self-similar manner to predict the gas-puff diameter that results in the maximum K-shell yield. The snowplow-implosions and multi-zone radiation transport models used in the analysis are benchmarked against detailed measurements from the 12-cm-diameter experiments. These calculations indicate that the maximum K-shell emission is produced with very nearly the existing nozzle radius.

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Metamaterials form a new class of artificial electromagnetic materials that provides the device designer with the ability to manipulate the flow of electromagnetic energy in ways that are not achievable with naturally occurring materials. However, progress toward practical implementation of metamaterials, particularly at infrared and visible frequencies, has been hampered by a combination of absorptive losses; the narrow band nature of the resonant metamaterial response; and the difficulty in fabricating fully 3-dimensional structures. They describe the progress of a recently initiated program at Sandia National Laboratories directed toward the development of practical 3D metamaterials operating in the thermal infrared. They discuss their analysis of fundamental loss limits for different classes of metamaterials. In addition, they discuss new design approaches that they are pursuing which reduce the reliance on metallic structures in an effort to minimize ohmic losses.

Wind tunnel experiments up to Mach 3 have provided fluctuating wall-pressure spectra beneath a supersonic turbulent boundary layer to frequencies reaching 400 kHz by combining signals from piezoresistive silicon pressure transducers effective at low- and mid-range frequencies and piezoelectric quartz sensors to detect high frequency events. Data were corrected for spatial attenuation at high frequencies and for wind-tunnel noise and vibration at low frequencies. The resulting power spectra revealed the {omega}{sup -1} dependence for fluctuations within the logarithmic region of the boundary layer, but are essentially flat at low frequency and do not exhibit the theorized {omega}{sup 2} dependence. Variations in the Reynolds number or streamwise measurement location collapse to a single curve for each Mach number when normalized by outer flow variables. Normalization by inner flow variables is successful for the {omega}{sup -1} region but less so for lower frequencies. A comparison of the pressure fluctuation intensities with fifty years of historical data shows their reported magnitude chiefly is a function of the frequency response of the sensors. The present corrected data yield results in excess of the bulk of the historical data, but uncorrected data are consistent with lower magnitudes. These trends suggest that much of the historical compressible database may be biased low, leading to the failure of several semi-empirical predictive models to accurately represent the power spectra acquired during the present experiments.

A novel multiphase shock tube to study particle dynamics in gas-solid flows has been constructed and tested. Currently, there is a gap in data for flows having particle volume fractions between the dusty and granular regimes. The primary purpose of this new facility is to fill that gap by providing high quality data of shock-particle interactions in flows having dense gas particle volume fractions. Towards this end, the facility aims to drive a shock into a spatially isotropic field, or curtain, of particles. Through bench-top experimentation, a method emerged for achieving this challenging task that involves the use of a gravity-fed contoured particle seeder. The seeding method is capable of producing fields of spatially isotropic particles having volume fractions of about 1 to 35%. The use of the seeder in combination with the shock tube allows for the testing of the impingement of a planar shock on a dense field of particles. The first experiments in the multiphase shock tube have been conducted and the facility is now operational.

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In this presentation we examine the accuracy and performance of a suite of discrete-element-modeling approaches to predicting equilibrium and dynamic rheological properties of polystyrene suspensions. What distinguishes each approach presented is the methodology of handling the solvent hydrodynamics. Specifically, we compare stochastic rotation dynamics (SRD), fast lubrication dynamics (FLD) and dissipative particle dynamics (DPD). Method-to-method comparisons are made as well as comparisons with experimental data. Quantities examined are equilibrium structure properties (e.g. pair-distribution function), equilibrium dynamic properties (e.g. short- and long-time diffusivities), and dynamic response (e.g. steady shear viscosity). In all approaches we deploy the DLVO potential for colloid-colloid interactions. Comparisons are made over a range of volume fractions and salt concentrations. Our results reveal the utility of such methods for long-time diffusivity prediction can be dubious in certain ranges of volume fraction, and other discoveries regarding the best formulation to use in predicting rheological response.

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