We have been engaged in a search for coordination catalysts for the copolymerization of polar monomers (such as vinyl chloride and vinyl acetate) with ethylene. We have been investigating complexes of late transition metals with heterocyclic ligands. In this report we describe the synthesis of a symmetrical bis-thiadiazole. We have characterized one of the intermediates using single crystal X-ray diffraction. Several unsuccessful approaches toward 1 are also described, which shed light on some of the unique chemistry of thiadiazoles.
A new family of framework titanosilicates, A{sub 2}TiSi{sub 6}O{sub 15} (A=K, Rb, Cs) (space group Cc), has recently been synthesized using the hydrothermal method. This group of phases can potentially be utilized for storage of radioactive elements, particularly {sup 137}Cs, due to its high stability under electron radiation and chemical leaching. Here, we report the syntheses and structures of two intermediate members in the series: KRbTiSi{sub 6}O{sub 15} and RbCsTiSi{sub 6}O{sub 15}. Rietveld analysis of powder synchrotron X-ray diffraction data reveals that they adopt the same framework topology as the end-members, with no apparent Rb/K or Rb/Cs ordering. To study energetics of the solid solution series, high-temperature drop-solution calorimetry using molten 2PbO {center_dot} B{sub 2}O{sub 3} as the solvent at 975 K has been performed for the end-members and intermediate phases. As the size of the alkali cation increases, the measured enthalpies of formation from the constituent oxides and from the elements ({Delta}H{sub f,el}) become more exothermic, suggesting that this framework structure favors the cation in the sequence Cs{sup +}, Rb{sup +}, and K{sup +}. This trend is consistent with the higher melting temperatures of A{sub 2}TiSi{sub 6}O{sub 15} phases with increase in the alkali cation size.
As electronic and optical components reach the micro- and nanoscales, efficient assembly and packaging require the use of adhesive bonds. This work focuses on resolving several fundamental issues in the transition from macro- to micro- to nanobonding. A primary issue is that, as bondline thicknesses decrease, knowledge of the stability and dewetting dynamics of thin adhesive films is important to obtain robust, void-free adhesive bonds. While researchers have studied dewetting dynamics of thin films of model, non-polar polymers, little experimental work has been done regarding dewetting dynamics of thin adhesive films, which exhibit much more complex behaviors. In this work, the areas of dispensing small volumes of viscous materials, capillary fluid flow, surface energetics, and wetting have all been investigated. By resolving these adhesive-bonding issues, we are allowing significantly smaller devices to be designed and fabricated. Simultaneously, we are increasing the manufacturability and reliability of these devices.
This report describes criticality benchmark experiments containing rhodium that were conducted as part of a Department of Energy Nuclear Energy Research Initiative project. Rhodium is an important fission product absorber. A capability to perform critical experiments with low-enriched uranium fuel was established as part of the project. Ten critical experiments, some containing rhodium and others without, were conducted. The experiments were performed in such a way that the effects of the rhodium could be accurately isolated. The use of the experimental results to test neutronics codes is demonstrated by example for two Monte Carlo codes. These comparisons indicate that the codes predict the behavior of the rhodium in the critical systems within the experimental uncertainties. The results from this project, coupled with the results of follow-on experiments that investigate other fission products, can be used to quantify and reduce the conservatism of spent nuclear fuel safety analyses while still providing the necessary level of safety.
This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz.
It would not be possible to confidently qualify weapon systems performance or validate computer codes without knowing the uncertainty of the experimental data used. This report provides uncertainty estimates associated with thermocouple data for temperature measurements from two of Sandia's large-scale thermal facilities. These two facilities (the Radiant Heat Facility (RHF) and the Lurance Canyon Burn Site (LCBS)) routinely gather data from normal and abnormal thermal environment experiments. They are managed by Fire Science & Technology Department 09132. Uncertainty analyses were performed for several thermocouple (TC) data acquisition systems (DASs) used at the RHF and LCBS. These analyses apply to Type K, chromel-alumel thermocouples of various types: fiberglass sheathed TC wire, mineral-insulated, metal-sheathed (MIMS) TC assemblies, and are easily extended to other TC materials (e.g., copper-constantan). Several DASs were analyzed: (1) A Hewlett-Packard (HP) 3852A system, and (2) several National Instrument (NI) systems. The uncertainty analyses were performed on the entire system from the TC to the DAS output file. Uncertainty sources include TC mounting errors, ANSI standard calibration uncertainty for Type K TC wire, potential errors due to temperature gradients inside connectors, extension wire uncertainty, DAS hardware uncertainties including noise, common mode rejection ratio, digital voltmeter accuracy, mV to temperature conversion, analog to digital conversion, and other possible sources. Typical results for 'normal' environments (e.g., maximum of 300-400 K) showed the total uncertainty to be about {+-}1% of the reading in absolute temperature. In high temperature or high heat flux ('abnormal') thermal environments, total uncertainties range up to {+-}2-3% of the reading (maximum of 1300 K). The higher uncertainties in abnormal thermal environments are caused by increased errors due to the effects of imperfect TC attachment to the test item. 'Best practices' are provided in Section 9 to help the user to obtain the best measurements possible.
More than ten years ago, Sandia managers defined a set of traits and characteristics that were needed for success at Sandia. Today, the Sandia National Laboratories Success Profile Competencies continue to be powerful tools for employee and leadership development. The purpose of this report is to revisit the historical events that led to the creation and adaptation of the competencies and to position them for integration in future employee selection, development, and succession planning processes. This report contains an account of how the competencies were developed, testimonies of how they are used within the organization, and a description of how they will be foundational elements of new processes.
Currently, the Egyptian Atomic Energy Authority is designing a shallow-land disposal facility for low-level radioactive waste. To insure containment and prevent migration of radionuclides from the site, the use of a reactive backfill material is being considered. One material under consideration is hydroxyapatite, Ca{sub 10}(PO{sub 4}){sub 6}(OH){sub 2}, which has a high affinity for the sorption of many radionuclides. Hydroxyapatite has many properties that make it an ideal material for use as a backfill including low water solubility (K{sub sp}>10{sup -40}), high stability under reducing and oxidizing conditions over a wide temperature range, availability, and low cost. However, there is often considerable variation in the properties of apatites depending on source and method of preparation. In this work, we characterized and compared a synthetic hydroxyapatite with hydroxyapatites prepared from cattle bone calcined at 500 C, 700 C, 900 C and 1100 C. The analysis indicated the synthetic hydroxyapatite was similar in morphology to 500 C prepared cattle hydroxyapatite. With increasing calcination temperature the crystallinity and crystal size of the hydroxyapatites increased and the BET surface area and carbonate concentration decreased. Batch sorption experiments were performed to determine the effectiveness of each material to sorb uranium. Sorption of U was strong regardless of apatite type indicating all apatite materials evaluated. Sixty day desorption experiments indicated desorption of uranium for each hydroxyapatite was negligible.
This report summarizes research into effects of electron gun control on piezoelectric polyvinylidene fluoride (PVDF) structures. The experimental apparatus specific to the electron gun control of this structure is detailed, and the equipment developed for the remote examination of the bimorph surface profile is outlined. Experiments conducted to determine the optimum electron beam characteristics for control are summarized. Clearer boundaries on the bimorphs control output capabilities were determined, as was the closed loop response. Further controllability analysis of the bimorph is outlined, and the results are examined. In this research, the bimorph response was tested through a matrix of control inputs of varying current, frequency, and amplitude. Experiments also studied the response to electron gun actuation of piezoelectric bimorph thin film covered with multiple spatial regions of control. Parameter ranges that yielded predictable control under certain circumstances were determined. Research has shown that electron gun control can be used to make macrocontrol and nanocontrol adjustments for PVDF structures. The control response and hysteresis are more linear for a small range of energy levels. Current levels needed for optimum control are established, and the generalized controllability of a PVDF bimorph structure is shown.
Field-structured composites (FSCs) were produced by hosting micron-sized gold-coated nickel particles in a pre-polymer and allowing the mixture to cure in a magnetic field environment. The feasibility of controlling a composite's electrical conductivity using feedback control applied to the field coils was investigated. It was discovered that conductivity in FSCs is primarily determined by stresses in the polymer host matrix due to cure shrinkage. Thus, in cases where the structuring field was uniform and unidirectional so as to produce chainlike structures in the composite, no electrical conductivity was measured until well after the structuring field was turned off at the gel point. In situations where complex, rotating fields were used to generate complex, three-dimensional structures in a composite, very small, but measurable, conductivity was observed prior to the gel point. Responsive, sensitive prototype chemical sensors were developed based on this technology with initial tests showing very promising results.
Micromachines have the potential to significantly impact future weapon component designs as well as other defense, industrial, and consumer product applications. For both electroplated (LIGA) and surface micromachined (SMM) structural elements, the influence of processing on structure, and the resultant effects on material properties are not well understood. The behavior of dynamic interfaces in present as-fabricated microsystem materials is inadequate for most applications and the fundamental relationships between processing conditions and tribological behavior in these systems are not clearly defined. We intend to develop a basic understanding of deformation, fracture, and surface interactions responsible for friction and wear of microelectromechanical system (MEMS) materials. This will enable needed design flexibility for these devices, as well as strengthen our understanding of material behavior at the nanoscale. The goal of this project is to develop new capabilities for sub-microscale mechanical and tribological measurements, and to exercise these capabilities to investigate material behavior at this size scale.
Less toxic, storable, hypergolic propellants are desired to replace nitrogen tetroxide (NTO) and hydrazine in certain applications. Hydrogen peroxide is a very attractive replacement oxidizer, but finding acceptable replacement fuels is more challenging. The focus of this investigation is to find fuels that have short hypergolic ignition delays, high specific impulse, and desirable storage properties. The resulting hypergolic fuel/oxidizer combination would be highly desirable for virtually any high energy-density applications such as small but powerful gas generating systems, attitude control motors, or main propulsion. These systems would be implemented on platforms ranging from guided bombs to replacement of environmentally unfriendly existing systems to manned space vehicles.
For over a half-century, the soldiers and civilians deployed to conflict areas in UN peacekeeping operations have monitored ceasefires and peace agreements of many types with varying degrees of effectiveness. Though there has been a significant evolution of peacekeeping, especially in the 1990s, with many new monitoring functions, the UN has yet to incorporate monitoring technologies into its operations in a systematic fashion. Rather, the level of technology depends largely on the contributing nations and the individual field commanders. In most missions, sensor technology has not been used at all. So the UN has not been able to fully benefit from the sensor technology revolution that has seen effectiveness greatly amplified and costs plummet. This paper argues that monitoring technologies need not replace the human factor, which is essential for confidence building in conflict areas, but they can make peacekeepers more effective, more knowledgeable and safer. Airborne, ground and underground sensors can allow peacekeepers to do better monitoring over larger areas, in rugged terrain, at night (when most infractions occur) and in adverse weather conditions. Technology also allows new ways to share gathered information with the parties to create confidence and, hence, better pre-conditions for peace. In the future sensors should become 'tools of the trade' to help the UN keep the peace in war-torn areas.
The objective of the autonomous micro-explosive subsurface tracing system is to image the location and geometry of hydraulically induced fractures in subsurface petroleum reservoirs. This system is based on the insertion of a swarm of autonomous micro-explosive packages during the fracturing process, with subsequent triggering of the energetic material to create an array of micro-seismic sources that can be detected and analyzed using existing seismic receiver arrays and analysis software. The project included investigations of energetic mixtures, triggering systems, package size and shape, and seismic output. Given the current absence of any technology capable of such high resolution mapping of subsurface structures, this technology has the potential for major impact on petroleum industry, which spends approximately $1 billion dollar per year on hydraulic fracturing operations in the United States alone.
This report presents the result of an effort to re-implement the Parallel Virtual File System (PVFS) using Portals as the transport. This report provides short overviews of PVFS and Portals, and describes the design and implementation of PVFS over Portals. Finally, the results of performance testing of both stock PVFS and PVFS over Portals are presented.
Sandia National Laboratories has developed a portfolio of programs to address the critical skills needs of the DP labs, as identified by the 1999 Chiles Commission Report. The goals are to attract and retain the best and the brightest students and transition them into Sandia - and DP Complex - employees. The US Department of Energy/Defense Programs University Partnerships funded nine laboratory critical skills development programs in FY03. This report provides a qualitative and quantitative evaluation of these programs and their status.
The New Mexico Environment Department (NMED) requires a Corrective Measures Evaluation to evaluate potential remedial alternatives for contaminants of concern (COCs) in groundwater at Sandia National Laboratories New Mexico (SNUNM) Technical Area (TA)-V. These COCs consist of trichloroethene, tetrachloroethene, and nitrate. This document presents the current conceptual model of groundwater flow and transport at TA-V that will provide the basis for a technically defensible evaluation. Characterization is defined by nine requirement areas that were identified in the NMED Compliance Order on Consent. These characterization requirement areas consist of geohydrologic characteristics that control the subsurface distribution and transport of contaminants. This conceptual model document summarizes the regional geohydrologic setting of SNUNM TA-V. The document also presents a summary of site-specific geohydrologic data and integrates these data into the current conceptual model of flow and contaminant transport. This summary includes characterization of the local geologic framework; characterization of hydrologic conditions at TA-V, including recharge, hydraulics of vadose-zone and aquifer flow, and the aquifer field of flow as it pertains to downgradient receptors. The summary also discusses characterization of contaminant transport in the subsurface, including discussion about source term inventory, release, and contaminant distribution and transport in the vadose zone and aquifer.
Lebow, Patrick S.; Dettmers, Dana L.; Hall, Kevin A.
This document, which is prepared as directed by the Compliance Order on Consent (COOC) issued by the New Mexico Environment Department, identifies and outlines a process to evaluate remedial alternatives to identify a corrective measure for the Sandia National Laboratories New Mexico Technical Area (TA)-V Groundwater. The COOC provides guidance for implementation of a Corrective Measures Evaluation (CME) for the TA-V Groundwater. This Work Plan documents an initial screening of remedial technologies and presents a list of possible remedial alternatives for those technologies that passed the screening. This Work Plan outlines the methods for evaluating these remedial alternatives and describes possible site-specific evaluation activities necessary to estimate remedy effectiveness and cost. These methods will be reported in the CME Report. This Work Plan outlines the CME Report, including key components and a description of the corrective measures process.
Tautges, Timothy J.; Ernst, Corey; Stimpson, Clint; Meyers, Ray J.; Merkley, Karl
A finite element mesh is used to decompose a continuous domain into a discretized representation. The finite element method solves PDEs on this mesh by modeling complex functions as a set of simple basis functions with coefficients at mesh vertices and prescribed continuity between elements. The mesh is one of the fundamental types of data linking the various tools in the FEA process (mesh generation, analysis, visualization, etc.). Thus, the representation of mesh data and operations on those data play a very important role in FEA-based simulations. MOAB is a component for representing and evaluating mesh data. MOAB can store structured and unstructured mesh, consisting of elements in the finite element 'zoo'. The functional interface to MOAB is simple yet powerful, allowing the representation of many types of metadata commonly found on the mesh. MOAB is optimized for efficiency in space and time, based on access to mesh in chunks rather than through individual entities, while also versatile enough to support individual entity access. The MOAB data model consists of a mesh interface instance, mesh entities (vertices and elements), sets, and tags. Entities are addressed through handles rather than pointers, to allow the underlying representation of an entity to change without changing the handle to that entity. Sets are arbitrary groupings of mesh entities and other sets. Sets also support parent/child relationships as a relation distinct from sets containing other sets. The directed-graph provided by set parent/child relationships is useful for modeling topological relations from a geometric model or other metadata. Tags are named data which can be assigned to the mesh as a whole, individual entities, or sets. Tags are a mechanism for attaching data to individual entities and sets are a mechanism for describing relations between entities; the combination of these two mechanisms is a powerful yet simple interface for representing metadata or application-specific data. For example, sets and tags can be used together to describe geometric topology, boundary condition, and inter-processor interface groupings in a mesh. MOAB is used in several ways in various applications. MOAB serves as the underlying mesh data representation in the VERDE mesh verification code. MOAB can also be used as a mesh input mechanism, using mesh readers included with MOAB, or as a translator between mesh formats, using readers and writers included with MOAB. The remainder of this report is organized as follows. Section 2, 'Getting Started', provides a few simple examples of using MOAB to perform simple tasks on a mesh. Section 3 discusses the MOAB data model in more detail, including some aspects of the implementation. Section 4 summarizes the MOAB function API. Section 5 describes some of the tools included with MOAB, and the implementation of mesh readers/writers for MOAB. Section 6 contains a brief description of MOAB's relation to the TSTT mesh interface. Section 7 gives a conclusion and future plans for MOAB development. Section 8 gives references cited in this report. A reference description of the full MOAB API is contained in Section 9.