In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.
A method for decomposing a volume with a prescribed quadrilateral surface mesh, into a hexahedral-dominated mesh is proposed. With this method, known as Hex-Morphing (H-Morph), an initial tetrahedral mesh is provided. Tetrahedra are transformed and combined starting from the boundary and working towards the interior of the volume. The quadrilateral faces of the hexahedra are treated as internal surfaces, which can be recovered using constrained triangulation techniques. Implementation details of the edge and face recovery process are included. Examples and performance of the H-Morph algorithm are also presented.
Remarkable materials ordered at the nano scale emerge when a sol-gel solution becomes co-organized with a surfactant. At sufficiently high concentration, the surfactant forms crystalline or liquid-crystalline arrays of micelles in the presence of the sol-gel, and as gelation proceeds the arrays become locked into the gel. Recent experiments demonstrate that the degree of order in the resulting mesoporous ceramic phase can be enhanced and controlled by continuous dip coating in which the solution, initially dilute, evolves through the critical micelle concentration by steady-state evaporation. The long-range order and microstructural orientation in these films suggest that the propagation of a critical-micelle-concentration transition front, with large physico-chemical gradients, promotes oriented self assembly of surfactant aggregates. This "steep-gradient" view is supported by results from unsteady evaporation of aerosols of similar solutions, in which internally well-ordered but complex particles are formed.
Remarkable materials ordered at the nano scale emerge when a sol-gel solution becomes co-organized with a surfactant. At sufficiently high concentration, the surfactant forms crystalline or liquid-crystalline arrays of micelles in the presence of the sol-gel, and as gelation proceeds the arrays become locked into the gel. Recent experiments demonstrate that the degree of order in the resulting mesoporous ceramic phase can be enhanced and controlled by continuous dip coating in which the solution, initially dilute, evolves through the critical micelle concentration by steady-state evaporation. The long-range order and microstructural orientation in these films suggest that the propagation of a critical-micelle-concentration transition front, with large physico-chemical gradients, promotes oriented self assembly of surfactant aggregates. This "steep-gradient" view is supported by results from unsteady evaporation of aerosols of similar solutions, in which internally well-ordered but complex particles are formed.
We have demonstrated the dc and rf characteristics of a novel p-n-p GaAs/InGaAsN/GaAs double heterojunction bipolar transistor. This device has near ideal current-voltage (I-V) characteristics with a current gain greater than 45. The smaller bandgap energy of the InGaAsN base has led to a device turn-on voltage that is 0.27 V lower than in a comparable p-n-p AlGaAs/GaAs heterojunction bipolar transistor. This device has shown f T and f MAX values of 12 GHz. In addition, the aluminum-free emitter structure eliminates issues typically associated with AlGaAs.
Contaminant release scenarios proposed for the Waste Isolation Pilot Plant (WIPP) repository suggest that the Culebra Dolomite member of the Rustler Formation could be an important radionuclide release path. This thin, vuggy, highly fractured unit is the most transmissive geologic unit overlying the WIPP. Many of the samples obtained from drill cores in the Culebra exhibit fractures that are lined with iron-oxyhydroxide-rich and clay-rich mineral coatings. The coatings are mineralogically distinct from the rock matrix, and may have sorptive characteristics that are different from a clay-poor dolomite matrix. Where locally abundant, such coatings could affect advective/diffusive exchange between matrix blocks and fractures and the accessible mineral surface area available for radionuclide adsorption. Clay minerals are present in the matrix and as fracture coatings in the samples from all the drill core locations examined in this study. Visual examination of rock sample surfaces in the H -19b7 core suggests that at least 7% of the total fracture surface area is coated with iron oxhydroxides or clays. In the samples from H-19b7, the amount of clay disseminated in the matrix varies from <1% to {approx}12 % by weight, and generally increases with stratigraphic height within the unit. In a suite of samples obtained from 12 other locations in the vicinity of the WIPP site, matrix samples from the Culebra contain 0.6--7% clay. These samples were taken from the more transmissive lower two-thirds of the unit (Culebra Units 2-4) which was considered to be the accessible portion of the unit in the WIPP Compliance Certification Application (CCA). Clay minerals also occur as clay-rich laminae and partings with the geometries of primary sedimentary structures and dissolution residues. Such partings are the loci of bedding plane fractures, and have the heaviest clay coatings found in the unit. Crosscutting fractures also commonly exhibit clay mineral coatings, but these are generally discontinuous and much thinner.
The restructuring of the U.S. power industry will surely lead to a greater dependence on computers and communications to allow appropriate information sharing for management and control of the power grid. This report describes the operating environment for system operations that control the bulk power system as it exists today including the role NERC plays in this process. Some high-level functional requirements for new approaches to control of the grid are listed followed by a description of the next research steps that are needed to identify specific information management functions.
Intelligent agents and multi-agent systems promise to take information management for real-time control of the power grid to a new level. This report presents our concept for intelligent agents to mediate and coordinate communications between Control Areas and Security Coordinators for real-time control of the power grid. An appendix describes the organizations and publications that deal with agent technologies.
Magnesium vanadates are potentially important catalytic materials for the conversion of alkanes to alkenes via oxidative dehydrogenation. However, little is known about the active sites at which the catalytic reactions take place. It may be possible to obtain a significant increase in the catalytic efficiency if the effects of certain material properties on the surface reactions could be quantified and optimized through the use of appropriate preparation techniques. Given that surface reactivity is often dependent upon surface structure and that the atomic level structure of the active sites in these catalysts is virtually unknown, we desire thin film samples consisting of a single magnesium vanadate phase and a well defined crystallographic orientation in order to reduce complexity and simplify the study of active sites. This report describes the use of reactive RF sputter deposition to fabricate very highly oriented, stoichiometric Mg{sub 3}(VO{sub 4}){sub 2} thin films, and subsequent studies of the reactivity of these films under reaction conditions typically found during oxidative dehydrogenation. We demonstrate that the synthesis methods employed do in fact result in stoichiometric films with the desired crystallographic orientation, and that the chemical behavior of the films closely approximates that of bulk, high surface area Mg{sub 3}(VO{sub 4}){sub 2} powders. We further use these films to demonstrate the effects of oxygen vacancies on chemical behavior, demonstrate that surface composition can vary significantly under reaction conditions, and obtain the first evidence for structure sensitivity in Mg{sub 3}(VO{sub 4}){sub 2} catalysts.
Consider a system of rigid bodies with multiple concurrent contacts. The multi-rigid-body contact problem is to predict the accelerations of the bodies and the normal friction loads acting at the contacts. This paper presents theoretical results for the multi-rigid-body contact problem under the assumptions that one or more contacts occur over locally planar, finite regions and that friction forces are consistent with the maximum work inequality. Existence and uniqueness results are presented for this problem under mild assumptions on the system inputs. In addition, the performance of two different time-stepping methods for integrating the dynamics are compared on two simple multi-body systems.
In this study, the erosion rates of four reconstituted sediments in both rectangular and circular sample tubes have been determined as a function of density and shear stress by means of a high shear stress sediment erosion flume at Sandia National Laboratories. This was done to determine if circular cores used in field sampling would provide the same results found using the existing technology of rectangular cores. Two samples were natural, cohesive sediments retrieved from different sites in the Boston Harbor identified as Open Cell and Mid Channel. The other two sediments were medium and coarse grain, non-cohesive quartz sediments. For each sediment type, erosion tests were performed with both rectangular and circular core tubes. For all cores, bulk density was determined as a function of depth and consolidation time. Sediments were eroded to determine erosion rates as a function of density and shear stress for both types of core tubes used. No measurable difference was found between the two core types.
Sandia National Laboratories has sponsored an LDRD (Laboratory Directed Research and Development) project to investigate and develop micro-chemical sensors for in-situ monitoring of subsurface contaminants. As part of this project, a literature search has been conducted to survey available technologies and identify the most promising methods for sensing and monitoring subsurface contaminants of interest. Specific sensor technologies are categorized into several broad groups, and these groups are then evaluated for use in subsurface, long-term applications. This report introduces the background and specific scope of the problem being addressed by this LDRD project, and it provides a summary of the advantages and disadvantages of each sensor technology identified from the literature search.
Atomistic simulations of the growth of helium bubbles in metals are performed. The metal is represented by embedded atom method potentials for palladium. The helium bubbles are treated via an expanding repulsive spherical potential within the metal lattice. The simulations predict bubble pressures that decrease monotonically with increasing helium to metal ratios. The swelling of the material associated with the bubble growth is also computed. It is found that the rate of swelling increases with increasing helium to metal ratio consistent with experimental observations on the swelling of metal tritides. Finally, the detailed defect structure due to the bubble growth was investigated. Dislocation networks are observed to form that connect the bubbles. Unlike early model assumptions, prismatic loops between the bubbles are not retained. These predictions are compared to available experimental evidence.
This suggested practices manual examines the requirements of the National Electrical Code (NEC) as they apply to photovoltaic (PV) power systems. The design requirements for the balance of systems components in a PV system are addressed, including conductor selection and sizing, overcurrent protection ratings and location, and disconnect ratings and location. PV array, battery, charge controller, and inverter sizing and selection are not covered, as these items are the responsibility of the system designer, and they in turn determine the items in this manual. Stand-alone, hybrid, and utility-interactive PV systems are all covered.
Current copper backplane technology has reached the technical limits of clock speed and width for systems requiring multiple boards. Currently, bus technology such as VME and PCI (types of buses) will face severe limitations are the bus speed approaches 100 MHz. At this speed, the physical length limit of an unterminated bus is barely three inches. Terminating the bus enables much higher clock rates but at drastically higher power cost. Sandia has developed high bandwidth parallel optical interconnects that can provide over 40 Gbps throughput between circuit boards in a system. Based on Sandia's unique VCSEL (Vertical Cavity Surface Emitting Laser) technology, these devices are compatible with CMOS (Complementary Metal Oxide Semiconductor) chips and have single channel bandwidth in excess of 20 GHz. In this project, we are researching the use of this interconnect scheme as the physical layer of a greater ATM (Asynchronous Transfer Mode) based backplane. There are several advantages to this technology including small board space, lower power and non-contact communication. This technology is also easily expandable to meet future bandwidth requirements in excess of 160 Gbps sometimes referred to as UTOPIA 6. ATM over optical backplane will enable automatic switching of wide high-speed circuits between boards in a system. In the first year we developed integrated VCSELs and receivers, identified fiber ribbon based interconnect scheme and a high level architecture. In the second year, we implemented the physical layer in the form of a PCI computer peripheral card. A description of future work including super computer networking deployment and protocol processing is included.
Surface and groundwater resources do not recognize political boundaries. Where nature and boundary cross, tension over shared water resources can erupt. Such tension is exacerbated in regions where demand approaches or exceeds sustainable supplies of water. Establishing equitable management strategies can help prevent and resolve conflict over shared water resources. This paper describes a methodology for addressing transboundary water issues predicated on the integration of monitoring and modeling within a framework of cooperation. Cooperative monitoring begins with agreement by international scientists and/or policy makers on transboundary monitoring goals and strategies; it leads to the process of obtaining and sharing agreed-upon information among parties with the purpose of providing verifiable and secure data. Cooperative modeling is the process by which the parties jointly interpret the data, forecast future events and trends, and quantify cause and effect relationships. Together, cooperative monitoring and modeling allow for the development and assessment of alternative management and remediation strategies that could form the basis of regional watershed agreements or treaties. An example of how this multifaceted approach might be used to manage a shared water resource is presented for the Kura River basin in the Caucasus.