Publications

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We present a new ab initio method for electronic structure calculations of materials at finite temperature (FT) based on the all-electron quasiparticle self-consistent GW (QPscGW) approximation and Keldysh time-loop Green's function approach. We apply the method to Si, Ge, GaAs, InSb, and diamond and show that the band gaps of these materials universally decrease with temperature in contrast with the local density approximation (LDA) of density functional theory (DFT) where the band gaps universally increase. At temperatures of a few eV the difference between quasiparticle energies obtained in FT-QPscGW and FT-LDA approaches significantly reduces. This result suggests that existing simulations of very high temperature materials based on the FT-LDA are more justified then it might appear from well-known LDA band gap errors at zero-temperature.

The use of Ion Mobility Spectrometry (IMS)in the Detection of Contraband Sandia researchers use ion mobility spectrometers for trace chemical detection and analysis in a variety of projects and applications. Products developed in recent years based on IMS-technology include explosives detection personnel portals, the Material Area Access (MAA) checkpoint of the future, an explosives detection vehicle portal, hand-held detection systems such as the Hound and Hound II (all 6400), micro-IMS sensors (1700), ordnance detection (2500), and Fourier Transform IMS technology (8700). The emphasis to date has been on explosives detection, but the detection of chemical agents has also been pursued (8100 and 6400).

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This report began with a Laboratory-Directed Research and Development (LDRD) project to improve Sandia National Laboratories multidisciplinary capabilities in energy systems analysis. The aim is to understand how various electricity generating options can best serve needs in the United States. The initial product is documented in a series of white papers that span a broad range of topics, including the successes and failures of past modeling studies, sustainability, oil dependence, energy security, and nuclear power. Summaries of these projects are included here. These projects have provided a background and discussion framework for the Energy Systems Analysis LDRD team to carry out an inter-comparison of many of the commonly available electric power sources in present use, comparisons of those options, and efforts needed to realize progress towards those options. A computer aid has been developed to compare various options based on cost and other attributes such as technological, social, and policy constraints. The Energy Systems Analysis team has developed a multi-criteria framework that will allow comparison of energy options with a set of metrics that can be used across all technologies. This report discusses several evaluation techniques and introduces the set of criteria developed for this LDRD.

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AMarkovprocessmodelhasbeenusedfortheDARTsystemsanalysisstudy.ThebasicdesignthroughanalysisprocessisnotimmediatelydescribableasaMarkovprocess,butweshowhowatrueMarkovprocesscanbederivedandanalyzed.Wealsoshowhowsensitivitiesofthemodelwithrespecttotheinputvaluescanbecomputedefficiently.Thisisusefulinunderstandinghowtheresultsofthismodelcanbeusedtodeterminestrategiesforinvestmentthatwillimprovethedesignthroughanalysisprocess.3

An experimental technique was developed to perform isentropic compression of heated liquid tin samples at the Z Accelerator, and multiple such experiments were performed to investigate solidification under rapid compression. Preliminary analyses, using two different methods, of data from experiments with high uncertainty in sample thickness suggest that solidification can begin to occur during isentropic compression on time scales of less than 100 ns. Repeatability of this result has not been confirmed due to technical issues on the subsequent experiments performed. First-principles molecular-dynamics calculations based on density-functional theory showed good agreement with experimentally-determined structure factors for liquid tin, and were used to investigate the equation of state and develop a novel interatomic pseudo-potential for liquid tin and its high-pressure solid phase. Empirical-potential molecular-dynamics calculations, using the new potential, gave results for the solid-liquid interface velocity, which was found to vary linearly with difference in free energy between the solid and liquid phases, as well as the liquidus, the maximum over-pressurization, and the solid-liquid interfacial energy. These data will prove useful in future modeling of solidification kinetics for liquid tin.

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Damping vibrations is important in the design of some types of inertial sensing devices. One method for adding damping to a device is to use magnetic forces generated by a static magnetic field interacting with eddy currents. In this report, we develop a 2-dimensional finite element model for the analysis of quasistatic eddy currents in a thin sheet of conducting material. The model was used for design and sensitivity analyses of a novel mechanical oscillator that consists of a shuttle mass (thin sheet of conducting material) and a set of folded spring elements. The oscillator is damped through the interaction of a static magnetic field and eddy currents in the shuttle mass. Using a prototype device and Laser Dopler Velocimetry (LDV), measurements were compared to the model in a validation study using simulation based uncertainty analyses. Measurements were found to follow the trends predicted by the model.

The military has identified Human Performance Modeling (HPM) as a significant requirement and challenge of future systems modeling and analysis initiatives as can be seen in the Department of Defense's (DoD) Defense Modeling and Simulation Office's (DMSO) Master Plan (DoD 5000.59-P 1995). To this goal, the military is currently spending millions of dollars on programs devoted to HPM in various military contexts. Examples include the Human Performance Modeling Integration (HPMI) program within the Air Force Research Laboratory, which focuses on integrating HPMs with constructive models of systems (e.g. cockpit simulations) and the Navy's Human Performance Center (HPC) established in September 2003. Nearly all of these initiatives focus on the interface between humans and a single system. This is insufficient in the era of highly complex network centric SoS. This report presents research and development in the area of HPM in a system-of-systems (SoS). Specifically, this report addresses modeling soldier fatigue and the potential impacts soldier fatigue can have on SoS performance.

The overall objective of the Nonproliferation and Assessments Scenario Development project is to create and analyze potential and plausible scenarios that would lead to an adversary's ability to acquire and use a biological weapon. The initial three months of funding was intended to be used to develop a scenario to demonstrate the efficacy of this analysis methodology; however, it was determined that a substantial amount of preliminary data collection would be needed before a proof of concept scenario could be developed. We have dedicated substantial effort to determine the acquisition pathways for Foot and Mouth Disease Virus, and similar processes will be applied to all pathogens of interest. We have developed a biosecurity assessments database to capture information on adversary skill locales, available skill sets in specific regions, pathogen sources and regulations involved in pathogen acquisition from legitimate facilities. FY06 funding, once released, will be dedicated to data collection on acquisition, production and dissemination requirements on a pathogen basis. Once pathogen data has been collected, scenarios will be developed and scored.

Methods for analysis of fluid-structure interaction using high fidelity simulations are critically reviewed. First, a literature review of modern numerical techniques for simulation of aeroelastic phenomena is presented. The review focuses on methods contained within the arbitrary Lagrangian-Eulerian (ALE) framework for coupling computational fluid dynamics codes to computational structural mechanics codes. The review treats mesh movement algorithms, the role of the geometric conservation law, time advancement schemes, wetted surface interface strategies, and some representative applications. The complexity and computational expense of coupled Navier-Stokes/structural dynamics simulations points to the need for reduced order modeling to facilitate parametric analysis. The proper orthogonal decomposition (POD)/Galerkin projection approach for building a reduced order model (ROM) is presented, along with ideas for extension of the methodology to allow construction of ROMs based on data generated from ALE simulations.

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The one-year Software Architecture LDRD (No.79819) was a cross-site effort between Sandia California and Sandia New Mexico. The purpose of this research was to further develop and demonstrate integrating software architecture frameworks for distributed simulation and distributed collaboration in the homeland security domain. The integrated frameworks were initially developed through the Weapons of Mass Destruction Decision Analysis Center (WMD-DAC), sited at SNL/CA, and the National Infrastructure Simulation & Analysis Center (NISAC), sited at SNL/NM. The primary deliverable was a demonstration of both a federation of distributed simulations and a federation of distributed collaborative simulation analysis communities in the context of the same integrated scenario, which was the release of smallpox in San Diego, California. To our knowledge this was the first time such a combination of federations under a single scenario has ever been demonstrated. A secondary deliverable was the creation of the standalone GroupMeld{trademark} collaboration client, which uses the GroupMeld{trademark} synchronous collaboration framework. In addition, a small pilot experiment that used both integrating frameworks allowed a greater range of crisis management options to be performed and evaluated than would have been possible without the use of the frameworks.

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This Pollution Prevention Opportunity Assessment (PPOA) was conducted for Sandia National Laboratories/California Electronics Prototype Laboratory (EPL) in May 2005. The primary purpose of this PPOA is to provide recommendations to assist Electronics Prototype Laboratory personnel in reducing the generation of waste and improving the efficiency of their processes. This report contains a summary of the information collected, analyses performed and recommended options for implementation. The Sandia National Laboratories Pollution Prevention staff will continue to work with the EPL to implement the recommendations.

Explosive initiation and energy release have been studied in two sample geometries designed to minimize stochastic behavior in shock-loading experiments. These sample concepts include a design with explosive material occupying the hole locations of a close-packed bed of inert spheres and a design that utilizes infiltration of a liquid explosive into a well-defined inert matrix. Wave profiles transmitted by these samples in gas-gun impact experiments have been characterized by both velocity interferometry diagnostics and three-dimensional numerical simulations. Highly organized wave structures associated with the characteristic length scales of the deterministic samples have been observed. Initiation and reaction growth in an inert matrix filled with sensitized nitromethane (a homogeneous explosive material) result in wave profiles similar to those observed with heterogeneous explosives. Comparison of experimental and numerical results indicates that energetic material studies in deterministic sample geometries can provide an important new tool for validation of models of energy release in numerical simulations of explosive initiation and performance.

Threats to water distribution systems include release of contaminants and Denial of Service (DoS) attacks. A better understanding, and validated computational models, of the flow in water distribution systems would enable determination of sensor placement in real water distribution networks, allow source identification, and guide mitigation/minimization efforts. Validation data are needed to evaluate numerical models of network operations. Some data can be acquired in real-world tests, but these are limited by 1) unknown demand, 2) lack of repeatability, 3) too many sources of uncertainty (demand, friction factors, etc.), and 4) expense. In addition, real-world tests have limited numbers of network access points. A scale-model water distribution system was fabricated, and validation data were acquired over a range of flow (demand) conditions. Standard operating variables included system layout, demand at various nodes in the system, and pressure drop across various pipe sections. In addition, the location of contaminant (salt or dye) introduction was varied. Measurements of pressure, flowrate, and concentration at a large number of points, and overall visualization of dye transport through the flow network were completed. Scale-up issues that that were incorporated in the experiment design include Reynolds number, pressure drop across nodes, and pipe friction and roughness. The scale was chosen to be 20:1, so the 10 inch main was modeled with a 0.5 inch pipe in the physical model. Controlled validation tracer tests were run to provide validation to flow and transport models, especially of the degree of mixing at pipe junctions. Results of the pipe mixing experiments showed large deviations from predicted behavior and these have a large impact on standard network operations models.3