Publications

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Stakeholders often have competing interests when selecting or planning new power plants. The purpose of developing this preliminary Electricity Portfolio Simulation Model (EPSim) is to provide a first cut, dynamic methodology and approach to this problem, that can subsequently be refined and validated, that may help energy planners, policy makers, and energy students better understand the tradeoffs associated with competing electricity portfolios. EPSim allows the user to explore competing electricity portfolios annually from 2002 to 2025 in terms of five different criteria: cost, environmental impacts, energy dependence, health and safety, and sustainability. Four additional criteria (infrastructure vulnerability, service limitations, policy needs and science and technology needs) may be added in future versions of the model. Using an analytic hierarchy process (AHP) approach, users or groups of users apply weights to each of the criteria. The default energy assumptions of the model mimic Department of Energy's (DOE) electricity portfolio to 2025 (EIA, 2005). At any time, the user can compare alternative portfolios to this reference case portfolio.

A laser safety and hazard analysis is presented, for the Coherent(r) driven Acculite(r) laser central to the Sandia Remote Sensing System (SRSS). The analysis is based on the 2000 version of the American National Standards Institute's (ANSI) Standard Z136.1, for Safe Use of Lasers and the 2000 version of the ANSI Standard Z136.6, for Safe Use of Lasers Outdoors. The trailer (B70) based SRSS laser system is a mobile platform which is used to perform laser interaction experiments and tests at various national test sites. The trailer based SRSS laser system is generally operated on the United State Air Force Starfire Optical Range (SOR) at Kirtland Air Force Base (KAFB), New Mexico. The laser is used to perform laser interaction testing inside the laser trailer as well as outside the trailer at target sites located at various distances. In order to protect personnel who work inside the Nominal Hazard Zone (NHZ) from hazardous laser exposures, it was necessary to determine the Maximum Permissible Exposure (MPE) for each laser wavelength (wavelength bands) and calculate the appropriate minimum Optical Density (ODmin) necessary for the laser safety eyewear used by authorized personnel. Also, the Nominal Ocular Hazard Distance (NOHD) and The Extended Ocular Hazard Distance (EOHD) are calculated in order to protect unauthorized personnel who may have violated the boundaries of the control area and might enter into the laser's NHZ for testing outside the trailer. 4Page intentionally left blank

The Sandia National Laboratories, California (SNL/CA) Environmental Management System (EMS) Program Manual documents the elements of the site EMS Program. The SNL/CA EMS Program was developed in accordance with Department of Energy (DOE) Order 450.1 and incorporates the elements of the International Standard on Environmental Management Systems, ISO 14001.

Electromagnetic induction is a classic geophysical exploration method designed for subsurface characterization--in particular, sensing the presence of geologic heterogeneities and fluids such as groundwater and hydrocarbons. Several approaches to the computational problems associated with predicting and interpreting electromagnetic phenomena in and around the earth are addressed herein. Publications resulting from the project include [31]. To obtain accurate and physically meaningful numerical simulations of natural phenomena, computational algorithms should operate in discrete settings that reflect the structure of governing mathematical models. In section 2, the extension of algebraic multigrid methods for the time domain eddy current equations to the frequency domain problem is discussed. Software was developed and is available in Trilinos ML package. In section 3 we consider finite element approximations of De Rham's complex. We describe how to develop a family of finite element spaces that forms an exact sequence on hexahedral grids. The ensuing family of non-affine finite elements is called a van Welij complex, after the work [37] of van Welij who first proposed a general method for developing tangentially and normally continuous vector fields on hexahedral elements. The use of this complex is illustrated for the eddy current equations and a conservation law problem. Software was developed and is available in the Ptenos finite element package. The more popular methods of geophysical inversion seek solutions to an unconstrained optimization problem by imposing stabilizing constraints in the form of smoothing operators on some enormous set of model parameters (i.e. ''over-parametrize and regularize''). In contrast we investigate an alternative approach whereby sharp jumps in material properties are preserved in the solution by choosing as model parameters a modest set of variables which describe an interface between adjacent regions in physical space. While still over-parametrized, this choice of model space contains far fewer parameters than before, thus easing the computational burden, in some cases, of the optimization problem. And most importantly, the associated finite element discretization is aligned with the abrupt changes in material properties associated with lithologic boundaries as well as the interface between buried cultural artifacts and the surrounding Earth. In section 4, algorithms and tools are described that associate a smooth interface surface to a given triangulation. In particular, the tools support surface refinement and coarsening. Section 5 describes some preliminary results on the application of interface identification methods to some model problems in geophysical inversion. Due to time constraints, the results described here use the GNU Triangulated Surface Library for the manipulation of surface meshes and the TetGen software library for the generation of tetrahedral meshes.

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Currently, the critical particle properties of pentaerythritol tetranitrate (PETN) that influence deflagration-to-detonation time in exploding bridge wire detonators (EBW) are not known in sufficient detail to allow development of a predictive failure model. The specific surface area (SSA) of many PETN powders has been measured using both permeametry and gas absorption methods and has been found to have a critical effect on EBW detonator performance. The permeametry measure of SSA is a function of particle shape, packed bed pore geometry, and particle size distribution (PSD). Yet there is a general lack of agreement in PSD measurements between laboratories, raising concerns regarding collaboration and complicating efforts to understand changes in EBW performance related to powder properties. Benchmarking of data between laboratories that routinely perform detailed PSD characterization of powder samples and the determination of the most appropriate method to measure each PETN powder are necessary to discern correlations between performance and powder properties and to collaborate with partnering laboratories. To this end, a comparison was made of the PSD measured by three laboratories using their own standard procedures for light scattering instruments. Three PETN powder samples with different surface areas and particle morphologies were characterized. Differences in bulk PSD data generated by each laboratory were found to result from variations in sonication of the samples during preparation. The effect of this sonication was found to depend on particle morphology of the PETN samples, being deleterious to some PETN samples and advantageous for others in moderation. Discrepancies in the submicron-sized particle characterization data were related to an instrument-specific artifact particular to one laboratory. The type of carrier fluid used by each laboratory to suspend the PETN particles for the light scattering measurement had no consistent effect on the resulting PSD data. Finally, the SSA of the three powders was measured using both permeametry and gas absorption methods, enabling the PSD to be linked to the SSA for these PETN powders. Consistent characterization of other PETN powders can be performed using the appropriate sample-specific preparation method, so that future studies can accurately identify the effect of changes in the PSD on the SSA and ultimately model EBW performance.

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Molecular dynamics (MD) computer simulations of liquid water adsorbed on the muscovite (001) surface provide a greatly increased, atomistically detailed understanding of surface-related effects on the spatial variation in the structural and orientational ordering, hydrogen bond (H-bond) organization, and local density of H 2O molecules at this important model phyllosilicate surface. MD simulations at constant temperature and volume (statistical NVT ensemble) were performed for a series of model systems consisting of a two-layer muscovite slab (representing 8 crystallographic surface unit cells of the substrate) and 0 to 319 adsorbed H 2O molecules, probing the atomistic structure and dynamics of surface aqueous films up to 3 nm in thickness. The results do not demonstrate a completely liquid-like behavior, as otherwise suggested from the interpretation of X-ray reflectivity measurements 1 and earlier Monte Carlo simulations. 2 Instead, a more structurally and orientationally restricted behavior of surface H 2O molecules is observed, and this structural ordering extends to larger distances from the surface than previously expected. Even at the largest surface water coverage studied, over 20% of H 2O molecules are associated with specific adsorption sites, and another 50% maintain strongly preferred orientations relative to the surface. This partially ordered structure is also different from the well-ordered 2-dimensional ice-like structure predicted by ab initio MD simulations for a system with a complete monolayer water coverage. 3 However, consistent with these ab initio results, our simulations do predict that a full molecular monolayer surface water coverage represents a relatively stable surface structure in terms of the lowest diffusional mobility of H 2O molecules along the surface. Calculated energies of water adsorption are in good agreement with available experimental data. 4 © 2005 American Chemical Society.

Piezoelectric polymers based on polyvinylidene fluoride (PVDF) are of interest for large aperture space-based telescopes. Dimensional adjustments of adaptive polymer films are achieved via charge deposition and require a detailed understanding of the piezoelectric material responses which are expected to suffer due to strong vacuum UV, γ-, X-ray, energetic particles and atomic oxygen under low earth orbit exposure conditions. The degradation of PVDF and its copolymers under various stress environments has been investigated. Initial radiation aging studies using γ- and e-beam irradiation have shown complex material changes with significant crosslinking, lowered melting and Curie points (where observable), effects on crystallinity, but little influence on overall piezoelectric properties. Surprisingly, complex aging processes have also been observed in elevated temperature environments with annealing phenomena and cyclic stresses resulting in thermal depoling of domains. Overall materials performance appears to be governed by a combination of chemical and physical degradation processes. Molecular changes are primarily induced via radiative damage, and physical damage from temperature and AO exposure is evident as depoling and surface erosion. Major differences between individual copolymers have been observed providing feedback on material selection strategies. © 2045 Materials Research Society.

To generate data for comparison with the predictions of continuum sintering models for multi-material systems, several types of concentric cylinder samples were sintered to produce damage during sintering. The samples consisted of an outer ring of pressed ceramic powder (alumina or zinc oxide), the center of which was either fully or partially filled with a cylinder that consisted of either the same powder pressed to a higher green density (fully filled) or of previously densified 99% alumina (fully or partially filled). In addition, slots of various lengths were cut in some of the rings, from the outer surface parallel to the cylinder axis, which were then fully filled with dense alumina center cylinders and sintered. The types of sintering damage produced as the shrinkage of the rings was constrained by the center cylinders which shrank less or not at all, included shape deformation, cracking and possible density gradient formation. Comparisons of shrinkage measurements on rings fully filled with dense alumina center cylinders indicated that while the presence of the center cylinder increased the thickness and width shrinkage for both materials, the overall densification of the rings was impeded due to the decrease in circumferential shrinkage. This effect was more severe for the zinc oxide rings. The shape of the cross sections of the rings that were sintered either fully or partially filled with dense alumina center cylinders also showed differences depending on their composition.

An integrated 3D Direct Chill (DC) casting model was used to simulate the heat transfer, fluid flow, solidification, and thermal stress during casting. Temperature measurements were performed in an industrial casting facility to setup and validate the model. The key features such as heat transfer between cooling water and the ingot surface as a function of surface temperature, cooling water flow rate, air gaps caused by mold and bottom block design were also considered in the model. An elasto-viscoplastic constitutive model, which was determined based on mechanical testing, was used to calculate the evolution of stress during casting. The stress evolution was compared at various locations and correlated with physical phenomena associated with the casting process. An Ingot Cracking Index, which represents the ingot hot cracking propensity, was established based on the ratio of stress to strength. The Index calculation results were consistent with observations in industrial casting practice.

Surface heat transfer coefficients representing the various regimes of water cooling during the Direct Chill (DC) casting of aluminum 3004 alloy ingots have been calculated using the inverse heat transfer technique. ProCAST, a commercial casting simulation package, which includes heat transfer, fluid flow, solidification, and inverse heat transfer, was used for this effort. Thermocouple data from an experimental casting run, and temperature-dependent thermophysical properties of the alloy were used in the calculation. The use of a structured vs. unstructured mesh was evaluated. The calculated effective heat transfer coefficient, which is a function of temperature and time, covers three water cooling regimes, i.e., convection, nucleate boiling, and film boiling, and the change of water flow rate with time.

Molecular dynamics simulations are used to study the spreading of binary polymer nanodroplets in a cylindrical geometry. The polymers, described by the bead-spring model, spread on a flat surface with a surface-coupled Langevin thermostat to mimic the effects of a corrugated surface. Each droplet consists of chains of length 10 or 100 monomers with ∼350 000 monomers total. The qualitative features of the spreading dynamics are presented for differences in chain length, surface interaction strength, and composition. When the components of the droplet differ only in the surface interaction strength, the more strongly wetting component forms a monolayer film on the surface even when both materials are above or below the wetting transition. In the case where the only difference is the polymer chain length, the monolayer film beneath the droplet is composed of an equal amount of short chain and long chain monomers even when one component (the shorter chain length) is above the wetting transition and the other is not. The fraction of short and long chains in the precursor foot depends on whether both the short and the long chains are in the wetting regime. Diluting the concentration of the strongly wetting component in a mixture with a weakly wetting component decreases the rate of diffusion of the wetting material from the bulk to the surface and limits the spreading rate of the precursor foot, but the bulk spreading rate actually increases when both components are present. This may be due to the strongly wetting material pushing out the weakly wetting material as it moves toward the precursor foot. © 2005 American Chemical Society.

InP quantum dots (QDs) with zinc blende structure and InN QDs with hexagonal structure were synthesized from appropriate organometallic precursors in a noncoordinating solvent using myristic acid as a ligand. The QDs were characterized by TEM, the associated energy dispersive spectroscopy (EDS), electron diffraction, and steady state UV-VIS optical absorption and photoluminescence spectroscopy. To our best knowledge, this paper reports synthesis of InN colloidal quantum dots for the first time.

We have observed quantization of the diagonal resistance, Rxx, at the edges of several quantum Hall states. Each quantized Rxx value is close to the difference between the two adjacent Hall plateaus in the off-diagonal resistance, Rxy. Peaks in Rxx occur at different positions in positive and negative magnetic fields. Practically all Rxx features can be explained quantitatively by a 1%/cm electron density gradient. Therefore, Rxx is determined by Rxy and unrelated to the diagonal resistivity ρxx. Our findings throw an unexpected light on the empirical resistivity rule for 2D systems. © 2005 The American Physical Society.

A decomposition chemistry and heat transfer model to predict the response of removable epoxy foam (REF) exposed to fire-like heat fluxes is described. The epoxy foam was created using a perfluorohexane blowing agent with a surfactant. The model includes desorption of the blowing agent and surfactant, thermal degradation of the epoxy polymer, polymer fragment transport, and vapor-liquid equilibrium. An effective thermal conductivity model describes changes in thermal conductivity with reaction extent. Pressurization is modeled assuming: (1) no strain in the condensed-phase, (2) no resistance to gas-phase transport, (3) spatially uniform stress fields, and (4) no mass loss from the system due to venting. The model has been used to predict mass loss, pressure rise, and decomposition front locations for various small-scale and large-scale experiments performed by others. The framework of the model is suitable for polymeric foams with absorbed gases. Published by Elsevier Ltd.

The peridynamic model was introduced by Silling in 1998. In this paper, we demonstrate the application of the quasistatic peridynamic model to two-dimensional, linear elastic, plane stress and plane strain problems, with special attention to the modeling of plain and reinforced concrete structures. We consider just one deviation from linearity--that which arises due to the irreversible sudden breaking of bonds between particles. The peridynamic model starts with the assumption that Newton's second law holds true on every infinitesimally small free body (or particle) within the domain of analysis. A specified force density function, called the pairwise force function, (with units of force per unit volume per unit volume) between each pair of infinitesimally small particles is postulated to act if the particles are closer together than some finite distance, called the material horizon. The pairwise force function may be assumed to be a function of the relative position and the relative displacement between the two particles. In this paper, we assume that for two particles closer together than the specified 'material horizon' the pairwise force function increases linearly with respect to the stretch, but at some specified stretch, the pairwise force function is irreversibly reduced to zero.

The US Department of Energy requires a periodic assessment of the Microsystems Program at Sandia National Laboratories. An external review of this program is held approximately every 18 months to 24 months. The report from the External Review Panel serves as the basis for Sandia's ''self assessment'' and is a specific deliverable of the governance contract between Lockheed Martin and the Department of Energy. The External Review of Microelectronics and Microsystems for Fiscal Year 2004 was held September 27-29, 2004 at Sandia National Laboratories, Albuquerque, NM. The external review panel consisted of experts in the fields of microelectronics, photonics and microsystems from universities, industry and other Government agencies. A complete list of the panel members is included as Appendix A of the attached report. The review assessed four areas: relevance to national needs and agency mission; quality of science, technology and engineering; performance in the operation of a major facility; and program performance management and planning. Relevance to national needs and agency mission was rated as ''outstanding''. The quality of science, technology, and engineering was rated as ''outstanding''. Operation of a major facility was rated as ''outstanding'', and the category of program performance, management, and planning was rated as ''outstanding''. Sandia's Microsystems Program thus received an overall rating of ''outstanding'' [the highest possible rating].

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This report describes the features of monolithic, series connected silicon (Si) photovoltaic (PV) cells which have been developed for applications requiring higher voltages than obtained with conventional single junction solar cells. These devices are intended to play a significant role in micro / mini firing systems and fuzing systems for DOE and DOD applications. They are also appropriate for other applications (such as micro-electro-mechanical-systems (MEMS) actuation as demonstrated by Bellew et. al.) where electric power is required in remote regions and electrical connection to the region is unavailable or deemed detrimental for whatever reason. Our monolithic device consists of a large number of small PV cells, combined in series and fabricated using standard CMOS processing on silicon-on-insulator (SOI) wafers with 0.4 to 3 micron thick buried oxide (BOX) and top Si thickness of 5 and 10 microns. Individual cell isolation is achieved using the BOX layer of the SOI wafer on the bottom. Isolation along the sides is produced by trenching the top Si and subsequently filling the trench by deposition of dielectric films such as oxide, silicon nitride, or oxynitride. Multiple electrically isolated PV cells are connected in series to produce voltages ranging from approximately 0.5 volts for a single cell to several thousands of volts for strings of thousands of cells.

With the increasing role of computational modeling in engineering design, performance estimation, and safety assessment, improved methods are needed for comparing computational results and experimental measurements. Traditional methods of graphically comparing computational and experimental results, though valuable, are essentially qualitative. Computable measures are needed that can quantitatively compare computational and experimental results over a range of input, or control, variables and sharpen assessment of computational accuracy. This type of measure has been recently referred to as a validation metric. We discuss various features that we believe should be incorporated in a validation metric and also features that should be excluded. We develop a new validation metric that is based on the statistical concept of confidence intervals. Using this fundamental concept, we construct two specific metrics: one that requires interpolation of experimental data and one that requires regression (curve fitting) of experimental data. We apply the metrics to three example problems: thermal decomposition of a polyurethane foam, a turbulent buoyant plume of helium, and compressibility effects on the growth rate of a turbulent free-shear layer. We discuss how the present metrics are easily interpretable for assessing computational model accuracy, as well as the impact of experimental measurement uncertainty on the accuracy assessment.

Crude oil storage caverns at the U.S. Strategic Petroleum Reserve (SPR) are solution-mined from subsurface salt domes along the U.S. Gulf Coast. While these salt domes exhibit many attractive characteristics for large-volume, long-term storage of oil such as low cost for construction, low permeability for effective fluids containment, and secure location deep underground, they also present unique technical challenges for maintaining oil quality within delivery standards. The vapor pressures of the crude oils stored at SPR tend to increase with storage time due to the combined effects of geothermal heating and gas intrusion from the surrounding salt. This presents a problem for oil delivery offsite because high vapor-pressure oil may lead to excessive atmospheric emissions of hydrocarbon gases that present explosion hazards, health hazards, and handling problems at atmospheric pressure. Recognizing this potential hazard, the U.S. Department of Energy, owner and operator of the SPR, implemented a crude oil vapor pressure monitoring program that collects vapor pressure data for all the storage caverns. From these data, DOE evaluates the rate of change in vapor pressures of its oils in the SPR. Moreover, DOE implemented a vapor pressure mitigation program in which the oils are degassed periodically and will be cooled immediately prior to delivery in order to reduce the vapor pressure to safe handling levels. The work described in this report evaluates the entire database since its origin in 1993, and determines the current levels of vapor pressure around the SPR, as well as the rate of change for purposes of optimizing both the mitigation program and meeting safe delivery standards. Generally, the rate of vapor pressure increase appears to be lower in this analysis than reported in the past and, problematic gas intrusion seems to be limited to just a few caverns. This being said, much of the current SPR inventory exceeds vapor pressure delivery guidelines and must be degassed and cooled in order to meet current delivery standards.