Simulations within density functional theory (DFT) are a common component of research into the physics of materials. With the broad success of DFT, it is easily forgotten that computational DFT methods invariably do not directly represent simulated properties, but require careful construction of models that are computable approximations to a physical property. Perhaps foremost among these computational considerations is the routine use of the supercell approximation to construct finite models to represent infinite systems. Pitfalls in using supercells (k-space sampling, boundary conditions, cell sizes) are often underappreciated. We present examples (e.g. vacancy defects) that exhibit a surprising or significant dependence on supercells, and describe workable solutions. We describe procedures needed to construct meaningful models for simulations of real material systems, focusing on k-space and cell size issues.
A new approach to optical time-domain reflectometry (OTDR) is proposed that will enable distributed fault monitoring in singlemode VCSEL-based networks. In situ OTDR uses the transmitter VCSEL already resident in data transceivers as both emitter and resonant-cavity photodiode for fault location measurements. Also valuable at longer wavelengths, the concept is demonstrated here using an 850 nm oxide-confined VCSEL and simple electronics. The dead times and sensitivity obtained are adequate to detect the majority of faults anticipated in local- and metropolitan-area networks.
This highly interactive workshop is designed to elicit from the participants a vision of an ideal future analytic environment for intelligence analysis, the components of such a system that are already in place or in development and the identification of needed future developments. It will cover processes and tools for enabling effective individual analysts, teams of analysts, computer mediated analysis teams and management of tasks and teams.
Leaders around the world and across the ideological spectrum agree that the global nonproliferation regime is facing a serious test. The emergence of sophisticated terrorist networks, black markets in nuclear technology, and technological leaps associated with globalization have conspired to threaten one of the most successful examples of international cooperation in history. The rampant proliferation of nuclear weapons that was predicted at the start of the nuclear age has been largely held in check and the use of those weapons avoided. Nonetheless, with the thirty-fifth anniversary of the Treaty on the Nonproliferation of Nuclear Weapons (NPT), the threat of nuclear proliferation seems more serious than ever. Although experts readily concede that there exist many pathways to proliferation, the threat posed by the misuse of the civilian nuclear fuel cycle has received considerable recent attention. While the connection between nuclear energy and nonproliferation has been a topic of discussion since the dawn of the nuclear age, world events have brought the issue to the forefront once again. United States President George W. Bush and International Atomic Energy Agency (IAEA) Director General Mohammad ElBaradei are among those who have highlighted proliferation risks associated with civilian nuclear power programs and called for revitalizing the nuclear nonproliferation regime to address new threats. From the possibility of diversion or theft of nuclear material or technology, to the use of national civilian programs as a cover for weapons programs - what some have called latent proliferation - the fuel cycle appears to many to represent a glaring proliferation vulnerability. Just as recognition of these risks is not new, neither is recognition of the many positive benefits of nuclear energy. In fact, a renewed interest in exploiting these benefits has increased the urgency of addressing the risks. Global energy demand is expected to at least double by the middle of the century and could increase even more quickly. Much of the new demand will come from the rapidly expanding economies in China and India, but much of the developing world stands poised to follow the same path. This growth in demand is paralleled by concerns about global warming and the long-term reliability of carbon-based fuel supplies, concerns which expanded use of nuclear power can help to address. For these reasons and others, many countries in Asia have already clearly signaled that nuclear energy will play a key role for years to come. Numerous proposals have been made in the last two years for reducing the proliferation risk of the civilian nuclear fuel cycle. These range from a ban on export of enrichment and reprocessing technology to countries not already possessing operational capabilities to multinational management of the nuclear fuel cycle and strengthening existing monitoring and security mechanisms. The need for international willingness to enforce nonproliferation commitments and norms has also been emphasized. Some of these proposals could significantly impact the production of nuclear energy. Because the successful strengthening of the nonproliferation regime and the expansion of nuclear energy are so closely related, any successful approach to resolving these issues will require the creative input of experts from both the nuclear energy and nonproliferation communities. Against this backdrop, Sandia National Laboratories organized its 14th International Security Conference (ISC) around the theme: Strengthening the Nuclear Nonproliferation Regime: Focus on the Civilian Nuclear Fuel Cycle. The goal of the conference was to begin a constructive dialogue between the nuclear energy and nuclear nonproliferation communities. The conference was held in Chantilly, Virginia, just outside Washington, D.C. on April 4-6, 2005, and was attended by approximately 125 participants from fifteen countries. The ISC agenda was structured to produce a systematic review of the connection between civilian nuclear energy programs and the proliferation of nuclear weapons and to identify constructive approaches to strengthen the nonproliferation regime. The conference began by reviewing the energy and security context that has, once again, raised the profile of this issue. A discussion of the risks associated with the civilian nuclear fuel cycle was then used to inform the analysis of several potential risk-management tools. The conference concluded by looking for lessons from the past as well as looking forward to future opportunities, with a particular focus on East Asia. In this paper we summarize the debates and ideas that emerged during the conference. Although we have drawn on material presented by speakers and comments made by participants, we do not quote or cite the specific contributions of individuals.
We propose a new class of Discontinuous Galerkin (DG) methods based on variational multiscale ideas. Our approach begins with an additive decomposition of the discontinuous finite element space into continuous (coarse) and discontinuous (fine) components. Variational multiscale analysis is used to define an interscale transfer operator that associates coarse and fine scale functions. Composition of this operator with a donor DG method yields a new formulation that combines the advantages of DG methods with the attractive and more efficient computational structure of a continuous Galerkin method. The new class of DG methods is illustrated for a scalar advection-diffusion problem.
This paper analyzes the accuracy of the shift-invert Lanczos iteration for computing eigenpairs of the symmetric definite generalized eigenvalue problem. We provide bounds for the accuracy of the eigenpairs produced by shift-invert Lanczos given a residual reduction. We discuss the implications of our analysis for practical shift-invert Lanczos iterations. When the generalized eigenvalue problem arises from a conforming finite element method, we also comment on the uniform accuracy of bounds (independent of the mesh size h).
A unique nanocrystalline, mesoporous PdO-SnO{sub 2} film exhibiting high sensitivity and selectivity to hydrogen gas at room temperature has been developed.
Numotech Inc. has developed the Numobag{trademark}, a disposable, lightweight, wound healing device which produces Topical Hyperbaric Oxygen Therapy (THOT). The Numobag{trademark} is cost effective and has been clinically validated to heal large skin lesions rapidly and has proven to arrest wound advancement from several insidious forms of biological attack including dermal anthrax, small pox, necrotizing fasciitis etc. The Numobag{trademark} can treat mass casualties wounded by chemical/radiological burns or damaging biological exposures. The Numobag{trademark} can be a frontline tool as an isolation unit, reducing cross-contamination and infection of medical personnel. The heightened oxygen content kills organisms on the skin and in the wound, avoids expensive hospital trash disposal procedures, and helps the flesh heal. The Numobag{trademark} requires high purity oxygen. Numotech Inc. is teaming with Sandia National Laboratories and Spektr Conversion in Russia to develop a cost effective, portable, low power oxygen generator.
Diversionary devices also known as flash bangs or stun grenades were first employed about three decades ago. These devices produce a loud bang accompanied by a brilliant flash of light and are employed to temporarily distract or disorient an adversary by overwhelming their visual and auditory senses in order to gain a tactical advantage. Early devices that where employed had numerous shortcomings. Over time, many of these deficiencies were identified and corrected. This evolutionary process led to today's modern diversionary devices. These present-day conventional diversionary devices have undergone evolutionary changes but operate in the same manner as their predecessors. In order to produce the loud bang and brilliant flash of light, a flash powder mixture, usually a combination of potassium perchlorate and aluminum powder is ignited to produce an explosion. In essence these diversionary devices are small pyrotechnic bombs that produce a high point-source pressure in order to achieve the desired far-field effect. This high point-source pressure can make these devices a hazard to the operator, adversaries and hostages even though they are intended for 'less than lethal' roles. A revolutionary diversionary device has been developed that eliminates this high point-source pressure problem and eliminates the need for the hazardous pyrotechnic flash powder composition. This new diversionary device employs a fuel charge that is expelled and ignited in the atmosphere. This process is similar to a fuel air or thermobaric explosion, except that it is a deflagration, not a detonation, thereby reducing the overpressure hazard. This technology reduces the hazard associated with diversionary devices to all involved with their manufacture, transport and use. An overview of the history of diversionary device development and developments at Sandia National Laboratories will be presented.
Solar power towers can be used to make hydrogen on a large scale. Electrolyzers could be used to convert solar electricity produced by the power tower to hydrogen, but this process is relatively inefficient. Rather, efficiency can be much improved if solar heat is directly converted to hydrogen via a thermochemical process. In the research summarized here, the marriage of a high-temperature ({approx}1000 C) power tower with a sulfuric acid/hybrid thermochemical cycle was studied. The concept combines a solar power tower, a solid-particle receiver, a particle thermal energy storage system, and a hybrid-sulfuric-acid cycle. The cycle is 'hybrid' because it produces hydrogen with a combination of thermal input and an electrolyzer. This solar thermochemical plant is predicted to produce hydrogen at a much lower cost than a solar-electrolyzer plant of similar size. To date, only small lab-scale tests have been conducted to demonstrate the feasibility of a few of the subsystems and a key immediate issue is demonstration of flow stability within the solid-particle receiver. The paper describes the systems analysis that led to the favorable economic conclusions and discusses the future development path.
Apatite, Ca{sub 5}(PO{sub 4}){sub 3}(F,OH,Cl)(P6{sub 3}/m, Z=2), is the most abundant phosphate mineral on Earth. The end-member hydroxyapatite, Ca{sub 5}(PO{sub 4}){sub 3}OH(P2{sub 1}/b), is the primary mineral component in bones and teeth and tends to scavenge and sequester heavy metals in the human body. Hydroxyapatite has also been shown to be effective at sequestering radionuclides and heavy metals in certain natural systems (Dybowska et al., 2004). Hydroxyapatite has been the focus of many laboratory studies and is utilized for environmental remediation of contaminated sites (Moore et al., 2002). The crystal structure of apatite tolerates a great deal of distortion caused by extensive chemical substitutions. Metal cations (e.g. REE, actinides, K, Na, Mn, Ni, Cu, Co, Zn, Sr, Ba, Pb, Cd, Fe) substitute for Ca, and oxyanions (e.g. AsO{sub 4}{sup 3-}, SO{sub 4}{sup 2-}, CO{sub 3}{sup 2-}, SiO{sub 4}{sup 4-}, CrO{sub 4}{sup 2-}) replace PO{sub 4}{sup 3-} through a series of coupled substitutions that preserve electroneutrality. Owing to the ability of apatite to incorporate 'impurities'(including actinides) gives rise to its proposed use as a waste form for radionuclides. Recent work at Sandia National Laboratory demonstrated that hydroxyapatite has a strong affinity for U, Pu, Np, Sr and Tc reduced from pertechnetate (TcO{sub 4}{sup -}) by SnCl{sub 2} (Moore et al., 2002). Based on these earlier promising results, an investigation was initiated into the use of apatite-type materials doped with aliovalent cations including Fe, Cu and Sn as Tc-scavengers. Synthetic Fe and Cu-doped hydroxyapatite samples were prepared by precipitation of Ca, from Ca-acetate, and P, from ammonium phosphate. The Fe and Cu were introduced as chlorides into the Ca-acetate solution. Stannous chloride was used as a reducing agent and was apparently incorporated into the crystal structures of the hydroxyapatite samples in small, as yet undetermined quantities.
This report describes Phase III of a project entitled Innovative Applications of Energy Storage in a Restructured Electricity Marketplace. For this study, the authors assumed that it is feasible to operate an energy storage plant simultaneously for two primary applications: (1) energy arbitrage, i.e., buy-low-sell-high, and (2) to reduce peak loads in utility ''hot spots'' such that the utility can defer their need to upgrade transmission and distribution (T&D) equipment. The benefits from the arbitrage plus T&D deferral applications were estimated for five cases based on the specific requirements of two large utilities operating in the Eastern U.S. A number of parameters were estimated for the storage plant ratings required to serve the combined application: power output (capacity) and energy discharge duration (energy storage). In addition to estimating the various financial expenditures and the value of electricity that could be realized in the marketplace, technical characteristics required for grid-connected distributed energy storage used for capacity deferral were also explored.
This work is the result of a Sandia National Laboratories LDRD funded fellowship at the University of Michigan. Although, guidance and suggestions were offered by Sandia, the work contained here is primarily the work of Brian H. Stark, and his advisor, Professor Khalil Najafi. Junseok Chae, Andrew Kuo, and their coworkers at the University of Michigan helped to record some of the data. The following is an abstract of their work. We have developed a vacuum packaging technology using a thick nickel film to seal MEMS structures at the wafer level. The package is fabricated in a three-mask process by electroplating a 40 micro-meter thick nickel film over an 8 micro-meter sacrificial photoresist that is removed prior to package sealing. Implementation of electrical feedthroughs in this process requires no planarization. The large release channel enables an 800x800 micro-meter package to be released in less than three hours. Several mechanisms, based upon localized melting and lead/tin solder bumping, for sealing the release channel have been investigated. We have also developed Pirani gauges, integrated with this package, which can be used to establish the hermeticity of the different sealing technologies. They have measured a sealing pressure of approximately 1.5 Torr. Our work differs from previous Pirani gauges in that we utilize a novel doubly anchored structure that stiffens the structural membrane while not substantially degrading performance in order to measure fine leak rates.
The objective of this LDRD was to develop microdevice strategies for dealing with samples to be examined in biological detection systems. This includes three sub-components: namely, microdevice fabrication, sample delivery to the microdevice, and sample processing within the microdevice. The first component of this work focused on utilizing Sandia's surface micromachining technology to fabricate small volume (nanoliter) fluidic systems for processing small quantities of biological samples. The next component was to develop interfaces for the surface-micromachined silicon devices. We partnered with Micronics, a commercial company, to produce fluidic manifolds for sample delivery to our silicon devices. Pressure testing was completed to examine the strength of the bond between the pressure-sensitive adhesive layer and the silicon chip. We are also pursuing several other methods, both in house and external, to develop polymer-based fluidic manifolds for packaging silicon-based microfluidic devices. The second component, sample processing, is divided into two sub-tasks: cell collection and cell lysis. Cell collection was achieved using dielectrophoresis, which employs AC fields to collect cells at energized microelectrodes, while rejecting non-cellular particles. Both live and dead Staph. aureus bacteria have been collected using RF frequency dielectrophoresis. Bacteria have been separated from polystyrene microspheres using frequency-shifting dielectrophoresis. Computational modeling was performed to optimize device separation performance, and to predict particle response to the dielectrophoretic traps. Cell lysis is continuing to be pursued using microactuators to mechanically disrupt cell membranes. Novel thermal actuators, which can generate larger forces than previously tested electrostatic actuators, have been incorporated with and tested with cell lysis devices. Significant cell membrane distortion has been observed, but more experiments need to be conducted to determine the effects of the observed distortion on membrane integrity and cell viability. Finally, we are using a commercial PCR DNA amplification system to determine the limits of detectable sample size, and to examine the amplification of DNA bound to microspheres. Our objective is to use microspheres as capture-and-carry chaperones for small molecules such as DNA and proteins, enabling the capture and concentration of the small molecules using dielectrophoresis. Current tests demonstrated amplification of DNA bound to micron-sized polystyrene microspheres using 20-50 microliter volume size reactions.
This report contains the summary of the 'Magnetophoretic Bead Trapping in a High-Flowrate Biological Detection System' LDRD project 74795. The objective of this project is to develop a novel biodetection system for high-throughput sample analysis. The chief application of this system is in detection of very low concentrations of target molecules from a complex liquid solution containing many different constituents--some of which may interfere with identification of the target molecule. The system is also designed to handle air sampling by using an aerosol system (for instance a WESP - Wet Electro-Static Precipitator, or an impact spray system) to get air sample constituents into the liquid volume. The system described herein automatically takes the raw liquid sample, whether air converted or initially liquid matrix, and mixes in magnetic detector beads that capture the targets of interest and then performs the sample cleanup function, allowing increased sensitivity and eliminating most false positives and false negatives at a downstream detector. The surfaces of the beads can be functionalized in a variety of ways in order to maximize the number of targets to be captured and concentrated. Bacteria and viruses are captured using antibodies to surface proteins on bacterial cell walls or viral particle coats. In combination with a cell lysis or PCR (Polymerase Chain Reaction), the beads can be used as a DNA or RNA probe to capture nucleic acid patterns of interest. The sample cleanup capability of this system would allow different raw biological samples, such as blood or saliva to be analyzed for the presence of different infectious agents (e.g. smallpox or SARS). For future studies, we envision functionalizing bead surfaces to bind to chemical weapons agents, radio-isotopes, and explosives. The two main objectives of this project were to explore methods for enhancing the mixing of the capture microspheres in the sample, and to develop a novel high-throughput magnetic microsphere trap. We have developed a novel technique using the magnetic capture microspheres as 'stirrer bars' in a fluid sample to enhance target binding to the microsphere surfaces. We have also made progress in developing a polymer-MEMS electromagnet for trapping magnetic spheres in a high-flowrate fluid format.
In order to develop the next generation of high peak intensity lasers, new grating technology providing higher damage thresholds and large apertures is required. The current assumption is that this technical innovation will be multilayer dielectric gratings, wherein the uppermost layer of a thin film mirror is etched to create the desired binary phase grating. A variant of this is explored with the upper grating layer being a lower density gelatin-based volume phase grating in either sol-gel or dichromated gelatin. One key benefit is the elimination of the etching step.
Networked systems of low-cost, small, integrable chemical sensors will enable monitoring of Nonproliferation and Materials Control targets and chemical weapons threats. Sandia-designed prototype chemical sensor systems are undergoing extended field testing supported by DOE and other government agencies. A required surety component will be verification of microanalytical system performance, which can be achieved by providing a programmable source of chemical signature(s) for autonomous calibration of analytical systems. In addition, such a controlled chemical source could be used to dispense microaliquots of derivatization reagents, extending the analysis capability of chemical sensors to a wider range of targets. We have developed a microfabricated system for controlled release of selected compounds (calibrants) into the analytical stream of microsensor systems. To minimize pumping and valve requirements of microfluidic systems, and to avoid degradation issues associated with storage of dilute solutions, we have utilized thermally labile organic salts as solid-phase reservoir materials. Reproducible deposition of tetrapropyl ammonium hydroxide onto arrays of microfabricated heating elements can provide a pair of calibration marker compounds (one fast and one slow-eluting compound) for GC analyses. The use of this microaliquot gas source array for hydrogen generation is currently under further development. The goal of the latter effort will be to provide a source of high-pressure, low viscosity GC carrier gas for Sandia's next-generation microfabricated gas-phase chemical analysis systems.
Thermal property measurements of 18650 cells for the Space Shuttle Orbiter Advanced Hydraulic Power System (AHPS, formerly known as EAPU) have been performed. Cells were measured from three commercial manufacturers: E-One MOLI (12 cells), Panasonic (5 cells) and Sanyo (5 cells). Thermal property measurements of the MOLI 18650 cells included measurements of specific heat, self discharge (microcalorimetry), overcharge response and thermal runaway by accelerating rate calorimetry (ARC). The Panasonic and Sanyo cells were measured only for thermal runaway response in the ARC at increasing states of charge (3.8V, 4.0V, 4.2V, 4.3V).
This study describes the technical and economic benefits derived from adding an energy storage component to an existing building cooling, heating, and power system that uses microturbine generation to augment utility-provided power. Three different types of battery energy storage were evaluated: flooded lead-acid, valve-regulated lead-acid, and zinc/bromine. Additionally, the economic advantages of hybrid generation/storage systems were evaluated for a representative range of utility tariffs. The analysis was done using the Distributed Energy Technology Simulator developed for the Energy Storage Systems Program at Sandia National Laboratories by Energetics, Inc. The study was sponsored by the U.S. DOE Energy Storage Systems Program through Sandia National Laboratories and was performed in coordination with the University of Maryland's Center for Environmental Energy Engineering.
To date, all varistors used in ferroelectric neutron generators have been supplied from a single, proprietary source, General Electric Corporate Research and Development (GE CR&D). To protect against the vulnerability of a single source, Sandia initiated a program in the early 1980's to develop a second source for this material. A chemical preparation process for making homogeneous, high purity ZnO-based varistor powder was generated, scaled to production quantities, and transferred to external suppliers. In 1992, the chem-prep varistor program was suspended when it appeared there was sufficient inventory of GE CR&D material to supply ferroelectric neutron generator production for many years. In 1999, neutron generator production schedules increased substantially, resulting in a predicted exhaustion of the existing supply of varistor material within five years. The chem-prep program was restarted in January, 2000. The goals of the program were to (1) duplicate the chem-prep powder synthesis process that had been qualified for WR production, (2) demonstrate sintered billets from the chem-prep powder met requirements, (3) develop a process for rod fabrication and demonstrate that all component specifications could be met, and (4) optimize the process from powder synthesis through component fabrication for full-scale production. The first three of these goals have been met and are discussed in this report. A facility for the fabrication of production quantities of chem-prep powder has been established. All batches since the restart have met compositional requirements, but differences in sintering behavior between the original process and the restarted process were noted. Investigation into the equipment, precipitant stoichiometry, and powder processing procedures were not able to resolve the discrepancies. It was determined that the restarted process, which incorporated Na doping for electrical stability (a process that was not introduced until the end of the initial program and had not been investigated for processing effects), was responsible for the differences. Rod components fabricated since the restart have met requirements and have performed at a level comparable to chem-prep rods from the original program and GE CR&D rods currently in production.
This reports describes the successful extension of artificial immune systems from the domain of computer security to the domain of real time control systems for robotic vehicles. A biologically-inspired computer immune system was added to the control system of two different mobile robots. As an additional layer in a multi-layered approach, the immune system is complementary to traditional error detection and error handling techniques. This can be thought of as biologically-inspired defense in depth. We demonstrated an immune system can be added with very little application developer effort, resulting in little to no performance impact. The methods described here are extensible to any system that processes a sequence of data through a software interface.
The Unstructured Time-Domain ElectroMagnetics (UTDEM) portion of the EMPHASIS suite solves Maxwell's equations using finite-element techniques on unstructured meshes. This document provides user-specific information to facilitate the use of the code for applications of interest.
Semiconductor bridges (SCBs) are commonly used as initiators for explosive and pyrotechnic devices. Their advantages include reduced voltage and energy requirements and exceptional safety features. Moreover, the design of systems which implement SCBs can be expedited using electrical simulation software. Successful use of this software requires that certain parameters be correctly chosen. In this paper, we explain how these parameters can be identified using optimization. We describe the problem focusing on the application of a direct optimization method for its solution, and present some numerical results.
A commercial plasma enhanced chemical vapor deposition (PECVD) technique with planetary substrate rotation was used to apply a thin (200-400 nm thick) conformal diamond-like carbon (DLC) coating (known as a diamond-like nanocomposite (DLN)) on LIGA fabricated Ni-Mn alloy parts. The PECVD technique is known to overcome the drawbacks associated with the line-of-sight nature of physical vapor deposition (PVD) and substrate heating inherent with traditional chemical vapor deposition (CVD). The purpose of the present study is to characterize the coverage, adhesion, and tribological (friction and wear) behavior of DLN coatings applied to planar and sidewall surfaces of small featured LIGA Ni-Mn fabricated parts, e.g. 280 {micro}m thick sidewalls. Friction and wear tests were performed in dry nitrogen, dry air, and air with 50% RH at Hertzian contact pressures ranging from 0.3 to 0.6 GPa. The friction coefficient of bare Ni-Mn alloy was determined to be 0.9. In contrast, low friction coefficients ({approx}0.02 in dry nitrogen and {approx}0.2 in 50% RH air) and minimal amount of wear were exhibited for the DLN coated LIGA Ni-Mn alloy parts and test coupons. This behavior was due to the ability of the coating to transfer to the rubbing counterface providing low interfacial shear at the sliding contact; resultantly, coating one surface was adequate for low friction and wear. In addition, a 30 nm thick titanium bond layer was determined to be necessary for good adhesion of DLN coating to Ni-Mn alloy substrates. Raman spectroscopy and cross-sectional SEM with energy dispersive x-ray analysis revealed that the DLN coatings deposited by the PECVD with planetary substrate rotation covered both the planar and sidewall surfaces of LIGA fabricated parts, as well as narrow holes of 300 {micro}m (0.012 inch) diameter.
We have found that developing a computational framework for reconstructing error control codes for engineered data and ultimately for deciphering genetic regulatory coding sequences is a challenging and uncharted area that will require advances in computational technology for exact solutions. Although exact solutions are desired, computational approaches that yield plausible solutions would be considered sufficient as a proof of concept to the feasibility of reverse engineering error control codes and the possibility of developing a quantitative model for understanding and engineering genetic regulation. Such evidence would help move the idea of reconstructing error control codes for engineered and biological systems from the high risk high payoff realm into the highly probable high payoff domain. Additionally this work will impact biological sensor development and the ability to model and ultimately develop defense mechanisms against bioagents that can be engineered to cause catastrophic damage. Understanding how biological organisms are able to communicate their genetic message efficiently in the presence of noise can improve our current communication protocols, a continuing research interest. Towards this end, project goals include: (1) Develop parameter estimation methods for n for block codes and for n, k, and m for convolutional codes. Use methods to determine error control (EC) code parameters for gene regulatory sequence. (2) Develop an evolutionary computing computational framework for near-optimal solutions to the algebraic code reconstruction problem. Method will be tested on engineered and biological sequences.
The CABle ANAlysis (CABANA) portion of the EMPHASIS suite is designed specifically for the simulation of cable SGEMP. The code can be used to evaluate the response of a specific cable design to threat or to compare and minimize the relative response of difference designs. This document provides user-specific information to facilitate the application of the code to cables of interest.
The spherical harmonics (P{sub n}) approximation to the transport equation for time dependent problems has previously been treated using Riemann solvers and explicit time integration. Here we present an implicit time integration method for the P n equations using Riemann solvers. Both first-order and high-resolution spatial discretization schemes are detailed. One facet of the high-resolution scheme is that a system of nonlinear equations must be solved at each time step. This nonlinearity is the result of slope reconstruction techniques necessary to avoid the introduction of artifical extrema in the numerical solution. Results are presented that show auspicious agreement with analytical solutions using time steps well beyond the CFL limit.
Using a multi-cellular, pathway model approach, we investigate the Drosophila sp. segmental differentiation network's stability as a function of initial conditions. While this network's functionality has been investigated in the absence of noise, this is the first work to specifically investigate how natural systems respond to random errors or noise. Our findings agree with earlier results that the overall network is robust in the absence of noise. However, when one includes random initial perturbations in intracellular protein WG levels, the robustness of the system decreases dramatically. The effect of noise on the system is not linear, and appears to level out at high noise levels.
Virtual manufacturing enterprises (VMEs) are a current, viable, and strategic form of organization for business and other organizations. The perspectives described in this literature review are based upon a basic cluster analysis that identified and classified papers into homogenous subgroups with meaningful themes, or categories. These general themes are related to strategies for business organization and advanced information technologies, virtual industrial/manufacturing organizations/enterprises, frameworks supporting virtual manufacturing enterprises (VMEs), and information technology infrastructures for VMEs.
Materials studies of high Al-content (> 30%) AlGaN epilayers and the performance of AlGaN-based LEDs with emission wavelengths shorter than 300 nm are reported. N-type AlGaN films with Al compositions greater than 30% reveal a reduction in conductivity with increasing Al composition. The reduction of threading dislocation density from the 1-5 x10{sup 10} cm{sup -2} range to the 6-9 x 10{sup 9}cm{sup -2} range results in an improvement of electrical conductivity and Al{sub 0.90}Ga{sub 0.10}N films with n= 1.6e17 cm-3 and f{acute Y}=20 cm2/Vs have been achieved. The design, fabrication and packaging of flip-chip bonded deep UV LEDs is described. Large area (1 mm x 1 mm) LED structures with interdigitated contacts demonstrate output powers of 2.25 mW at 297 nm and 1.3 mW at 276 nm when operated under DC current. 300 f{acute Y}m x 300 f{acute Y}m LEDs emitting at 295 nm and operated at 20 mA DC have demonstrated less than 50% drop in output power after more than 2400 hours of operation. Optimization of the electron block layer in 274 nm LED structures has enabled a significant reduction in deep level emission bands, and a peak quantum well to deep level ratio of 700:1 has been achieved for 300 f{acute Y}m x 300 f{acute Y}m LEDs operated at 100 mA DC. Shorter wavelength LED designs are described, and LEDs emitting at 260 nm, 254nm and 237 nm are reported.
We have locked the frequency of a 3 THz quantum cascade laser (QCL) to that of a far-infrared gas laser with a tunable microwave offset frequency. The locked QCL line shape is essentially Gaussian, with linewidths of 65 and 141 kHz at the -3 and -10 dB levels, respectively. The lock condition can be maintained indefinitely, without requiring temperature or bias current regulation of the QCL other than that provided by the lock error signal. The result demonstrates that a terahertz QCL can be frequency controlled with 1-part-in-108 accuracy, which is a factor of 100 better than that needed for a local oscillator in a heterodyne receiver for atmospheric and astronomic spectroscopy.
Supercomputer architects strive to maximize the performance of scientific applications. Unfortunately, the large, unwieldy nature of most scientific applications has lead to the creation of artificial benchmarks, such as SPEC-FP, for architecture research. Given the impact that these benchmarks have on architecture research, this paper seeks an understanding of how they relate to real-world applications within the Department of Energy. Since the memory system has been found to be a particularly key issue for many applications, the focus of the paper is on the relationship between how the SPEC-FP benchmarks and DOE applications use the memory system. The results indicate that while the SPEC-FP suite is a well balanced suite, supercomputing applications typically demand more from the memory system and must perform more 'other work' (in the form of integer computations) along with the floating point operations. The SPEC-FP suite generally demonstrates slightly more temporal locality leading to somewhat lower bandwidth demands. The most striking result is the cumulative difference between the benchmarks and the applications in terms of the requirements to sustain the floating-point operation rate: the DOE applications require significantly more data from main memory (not cache) per FLOP and dramatically more integer instructions per FLOP.
The ability to detect Weapons of Mass Destruction biological agents rapidly and sensitively is vital to homeland security, spurring development of compact detection systems at Sandia and elsewhere. One such system is Sandia's microseparations-based pChemLab. Many bio-agents are serious health threats even at extremely low concentrations. Therefore, a universal challenge for detection systems is the efficient collection and selective transport of highly diffuse bio-agents against the enormous background of benign particles and species ever present in the ambient environment. We have investigated development of a ''front end'' system for the collection, preconcentration, and selective transport of aerosolized biological agents from dilute (1-10 active particles per liter of air) atmospheric samples, to ultimate concentrations of {approx}20 active particles per microliter of liquid, for interface with microfluidic-based analyses and detection systems. Our approach employs a Sandia-developed aerosol particle-focusing microseparator array to focus size-selected particles into a mating microimpinger array of open microfluidic transport channels. Upon collection (i.e., impingement, submergence, and liquid suspension), microfluidic dielectrophoretic particle concentrators and sorters can be employed to further concentrate and selectively transport bio-agent particles to the sample preparation stages of microfluidic analyses and detection systems. This report documents results in experimental testing, modeling and analysis, component design, and materials fabrication critical to establishing proof-of-principle for this collection ''front end''. Outstanding results have been achieved for the aerodynamic microseparator, and for the post-collection dielectrophoretic concentrator and sorter. Results have been obtained for the microimpinger, too, but issues of particle-trapping by surface tension in liquid surfaces have proven difficult. Subsequent particle submergence into liquid suspension for microfluidic transport has been demonstrated only inefficiently despite significant and varied effort. Importantly, the separate technologies whose development is described, (inertial microseparator, dielectrophoretic corduroy concentrator/sorter) should each, independently, prove greatly useful in a variety of additional applications.
The introduction of new multifunctional materials provides the potential for expanding the realm of microsystems device design and applications. Titanium nitride is identified as an attractive candidate material for use in NEMS applications given its favorable electrical, mechanical and chemical properties thereby enabling its use in high frequency applications and in harsh environments. We demonstrate TiN NEMS structures and low temperature residual stress control of the TiN comprising those structures. Potential applications of TiN as a NEMS structural material are discussed, with particular emphasis on active nanophotonic devices.
Earth Power Resources, Inc. recently completed a combined rotary/core hole to a depth of 3,813 feet at it's Hot Sulphur Springs Tuscarora Geothermal Power Project Lease Area located 70-miles north of Elko, Nevada. Previous geothermal exploration data were combined with geologic mapping and newly acquired seismic-reflection data to identify a northerly tending horst-graben structure approximately 2,000 feet wide by at least 6,000 feet long with up to 1,700 feet of vertical offset. The well (HSS-2) was successfully drilled through a shallow thick sequence of altered Tertiary Volcanic where previous exploration wells had severe hole-caving problems. The ''tight-hole'' drilling problems were reduced using drilling fluids consisting of Polymer-based mud mixed with 2% Potassium Chloride (KCl) to reduce Smectite-type clay swelling problems. Core from the 330 F fractured geothermal reservoir system at depths of 2,950 feet indicated 30% Smectite type clays existed in a fault-gouge zone where total loss of circulation occurred during coring. Smectite-type clays are not typically expected at temperatures above 300 F. The fracture zone at 2,950 feet exhibited a skin-damage during injection testing suggesting that the drilling fluids may have caused clay swelling and subsequent geothermal reservoir formation damage. The recent well drilling experiences indicate that drilling problems in the shallow clays at Hot Sulphur Springs can be reduced. In addition, average penetration rates through the caprock system can be on the order of 25 to 35 feet per hour. This information has greatly reduced the original estimated well costs that were based on previous exploration drilling efforts. Successful production formation drilling will depend on finding drilling fluids that will not cause formation damage in the Smectite-rich fractured geothermal reservoir system. Information obtained at Hot Sulphur Springs may apply to other geothermal systems developed in volcanic settings.
The Explosive Destruction System (EDS) is a transportable system designed to treat chemical munitions. The EDS is transported on an open trailer that provides a mounting surface for major system components and an operator's work platform. The trailer is towed by a prime mover. An explosive containment vessel contains the shock, munition fragments, and the chemical agent during the munition opening process, and then provides a vessel for the subsequent chemical treatment of the agent. A fragmentation suppression system houses the chemical munition and protects the containment vessel from high velocity fragments. An explosive accessing system uses shaped charges to cut the munition open and attack the burster. A firing system detonates the shaped charges. A chemical feed system supplies neutralizing reagents and water to the containment vessel. A waste handling system drains the treated effluent.
The AlGaInN material system is used for virtually all advanced solid state lighting and short wavelength optoelectronic devices. Although metal-organic chemical vapor deposition (MOCVD) has proven to be the workhorse deposition technique, several outstanding scientific and technical challenges remain, which hinder progress and keep RD&A costs high. The three most significant MOCVD challenges are: (1) Accurate temperature measurement; (2) Reliable and reproducible p-doping (Mg); and (3) Low dislocation density GaN material. To address challenge (1) we designed and tested (on reactor mockup) a multiwafer, dual wavelength, emissivity-correcting pyrometer (ECP) for AlGaInN MOCVD. This system simultaneously measures the reflectance (at 405 and 550 nm) and emissivity-corrected temperature for each individual wafer, with the platen signal entirely rejected. To address challenge (2) we measured the MgCp{sub 2} + NH{sub 3} adduct condensation phase diagram from 65-115 C, at typical MOCVD concentrations. Results indicate that it requires temperatures of 80-100 C in order to prevent MgCp{sub 2} + NH{sub 3} adduct condensation. Modification and testing of our research reactor will not be complete until FY2005. A new commercial Veeco reactor was installed in early FY2004, and after qualification growth experiments were conducted to improve the GaN quality using a delayed recovery technique, which addresses challenge (3). Using a delayed recovery technique, the dislocation densities determined from x-ray diffraction were reduced from 2 x 10{sup 9} cm{sup -2} to 4 x 10{sup 8} cm{sup -2}. We have also developed a model to simulate reflectance waveforms for GaN growth on sapphire.
It is essential to characterize the nonlinearity in scanning probe microscopes (SPMs) in order to acquire spatial measurements with high levels of accuracy. In this paper, a new characterization method is presented that combines a high-resolution image processing technique used by the experimental mechanics community known as Digital Image Correlation (DIC) with digital images from a standard type of SPM known as an atomic force microscope (AFM). The characterization results using this new method match those from the conventional method using micromachined calibration gratings. However, the new method uses the texture of a specimen surface and not a precisely micromachined calibration grating. As a consequence, the new characterization technique is a more direct method for measuring scanning errors that can be conducted in situ when imaging a specimen surface at any scale within the scanning range of the SPM. It also has the advantage of reconstructing the position error curve more continuously with less noise than the conventional method.
Structured adaptive mesh refinement (SAMR) methods are being widely used for computer simulations of various physical phenomena. Parallel implementations potentially offer realistic simulations of complex, three-dimensional applications. But achieving good scalability for large-scale applications is non-trivial. Performance is limited by the partitioners ability to efficiently use the underlying computer's resources. The goal of our research project is to improve scalability for general SAMR applications executing on general parallel computers. We engineer the dynamically adaptive meta-partitioner, able to select and configure the most appropriate partitioning method at run-time, based on system and application state. This presentation gives an overview of our project, reports on recent achievements, and discusses the project's significance in a wider scientific context.
This is a speculative work meant to stimulate discussion about the role of subsumability in self-similar software structures for computational simulations. As in natural phenomena, self-similar features in framework structures allow the size and complexity of code to grow without bound and still maintain apparent coherence. As in crystal growth, the coherence may be maintained by the application of a repeated pattern, or patterns may, as in fluid mechanical turbulence, be scaled by size and nested. Examples of these kinds of patterns applied to component systems in particular will be given. Conclusions and questions for discussion will be drawn regarding the applicability of these ideas to component architectures, complexity, and scientific computing.
The Container Analysis Fire Environment (CAFE) computer code has been developed to model all relevant fire physics for predicting the thermal response of massive objects engulfed in large fires. It provides realistic fire thermal boundary conditions for use in design of radioactive material packages and in risk-based transportation studies. The CAFE code can be coupled to commercial finite-element codes such as MSC PATRAN/THERMAL and ANSYS. This coupled system of codes can be used to determine the internal thermal response of finite element models of packages to a range of fire environments. This document is a user manual describing how to use the three-dimensional version of CAFE, as well as a description of CAFE input and output parameters. Since this is a user manual, only a brief theoretical description of the equations and physical models is included.
The dimensionless extinction coefficient, K{sub e}, was measured for soot produced in 2 m JP-8 pool fires. Light extinction and gravimetric sampling measurements were performed simultaneously at 635 and 1310 nm wavelengths at three heights in the flame zone and in the overfire region. Measured average K{sub e} values of 8.4 {+-} 1.2 at 635 nm and 8.7 {+-} 1.1 at 1310 nm in the overfire region agree well with values from 8-10 recently reported for different fuels and flame conditions. The overfire K{sub e} values are also relatively independent of wavelength, in agreement with recent findings for JP-8 soot in smaller flames. K{sub e} was nearly constant at 635 nm for all sampling locations in the large fires. However, at 1310 nm, the overfire K{sub e} was higher than in the flame zone. Chemical analysis of physically sampled soot shows variations in carbon-to-hydrogen (C/H) ratio and polycyclic aromatic hydrocarbon (PAH) concentration that may account for the smaller K{sub e} values measured in the flame zone. Rayleigh-Debye-Gans theory of scattering for polydisperse fractal aggregate (RDG-PFA) was applied to measured aggregate fractal dimensions and found to under-predict the extinction coefficient by 17-30% at 635 nm using commonly accepted refractive indices of soot, and agreed well with the experiments using the more recently published refractive index of 1.99-0.89i. This study represents the first measurements of soot chemistry, morphology, and optical properties in the flame zone of large, fully-turbulent pool fires, and emphasizes the importance of accurate measurements of optical properties both in the flame zone and overfire regions for models of radiative transport and interpretation of laser-based diagnostics of soot volume fraction and temperature.
Proposed for publication in the International Journal of Heat and Fluid Flow.
This paper compares several linear-theory-based models for droplet shattering employed for simulations of spray impingement on flat wall surface or a circular cylinder. Numerical simulations are conducted using a stochastic separated flow (SSF) technique that includes sub-models for droplet dynamics and impact. Results for spray impingement over a flat wall indicate that the linear theory applicable for a single droplet impact over-predicts the number of satellite (or secondary) droplets upon shattering when compared to experimental data. The causes for the observed discrepancies are discussed. Numerical simulation results for spray impingement over for a circular cylinder in cross flow are obtained and discussed.
The formulation, implementation and usage of a numerical solution verification code is described. This code uses the Richardson extrapolation procedure to estimate the order of accuracy and error of a computational program solution. It evaluates multiple solutions performed in numerical grid convergence studies to verify a numerical algorithm implementation. Analyses are performed on both structured and unstructured grid codes. Finite volume and finite element discretization programs are examined. Two and three-dimensional solutions are evaluated. Steady state and transient solution analysis capabilities are present in the verification code. Multiple input data bases are accepted. Benchmark options are included to allow for minimal solution validation capability as well as verification.
Transportation of sensitive flight hardware requires information about the expected transportation environment as well as the actual transportation environment during the part's movement--typically vibration with superimposed intermittent shocks. Each data type has different sampling, processing, and specification requirements. Analyzing shock data requires high sampling rates and leads to large file sizes. A barrier to analyzing data has been the vast quantity of information acquired. Previous approaches have focused either on manually separating data or on selectively recording extreme data. The use of an automated approach allows for quickly verifying vibration and shock levels while retaining the robustness of the underlying data set. Further, the automated approach allows the environments engineer to select criteria for shock/vibration sorting, which removes the subjectivity associated with visual differentiation. This automated technique evaluated several vehicles over four different road conditions in the same time that one data set could have been processed using visual discrimination. Automated processing of satellite shipment vibration and shock data is made thoroughly and objectively vs. traditional shock and tilt indicators. The automated technique could also be useful in processing large amounts of on-orbit data for changes in vibration signature.
This report is a white paper summarizing the literature and different approaches to the problem of calibrating computer model parameters in the face of model uncertainty. Model calibration is often formulated as finding the parameters that minimize the squared difference between the model-computed data (the predicted data) and the actual experimental data. This approach does not allow for explicit treatment of uncertainty or error in the model itself: the model is considered the %22true%22 deterministic representation of reality. While this approach does have utility, it is far from an accurate mathematical treatment of the true model calibration problem in which both the computed data and experimental data have error bars. This year, we examined methods to perform calibration accounting for the error in both the computer model and the data, as well as improving our understanding of its meaning for model predictability. We call this approach Calibration under Uncertainty (CUU). This talk presents our current thinking on CUU. We outline some current approaches in the literature, and discuss the Bayesian approach to CUU in detail.
We compare inexact Newton and coordinate descent optimization methods for improving the quality of a mesh by repositioning the vertices, where the overall quality is measured by the harmonic mean of the mean-ratio metric. The effects of problem size, element size heterogeneity, and various vertex displacement schemes on the performance of these algorithms are assessed for a series of tetrahedral meshes.
Electrical breakdown simulations are carried out for liquids in response to a sub-microsecond ({approx}100-200 ns) voltage pulse. This model builds on our previous analysis and focuses particularly on the polarity effect seen experimentally in point-plane geometries. The flux-corrected transport approach is used for the numerical implementation. Our model adequately explains experimental observations of pre-breakdown current fluctuations, streamer propagation and branching as well as disparities in hold-off voltage and breakdown initiation times between the anode and cathode polarities. It is demonstrated that polarity effects basically arise from the large mobility difference between electrons and ions. The higher electron mobility leads to greater charge smearing and diffusion that impacts the local electric field distributions. Non-linear couplings between the number density, electric field and charge generation rates then collectively affect the formation of ionized channels and their temporal dynamics.
This report presents a modification of a previous model for the statistical distribution of linear antenna impedance. With this modification a simple formula is determined which yields accurate results for all ratios of modal spectral width to spacing. It is shown that the reactance formula approaches the known unit Lorentzian in the lossless limit.
Quantum cascade lasers that operate in the underdeveloped terahertz spectral range (1-10 THz) promise to contribute to applications in sensing, spectroscopy, and imaging. We describe our development of terahertz quantum cascade lasers based on the resonant-phonon depopulation concept and that use low-loss metal-metal waveguides for optical confinement. Two- and three-dimensional finite-element simulations of terahertz metal-metal waveguides are used to demonstrate their high modal confinement even for very narrow ridges. Also, simulations predict high facet reflectivities due to the modal impedance mismatch with free space at the sub-wavelength waveguide aperture of these metal-metal waveguides. Finally, we report the demonstration of a 2.8 THz laser that operates up to 97 K in continuous-wave mode fabricated using a Cu-Cu thermocompression bonding technique.
This paper investigates theoretically the modification of dynamical properties in a semiconductor laser by a strong injected signal. It is found that enhanced relaxation oscillations are governed by the pulsations of the intracavity field and population at frequencies determined by the injected field and cavity resonances. Furthermore, the bandwidth enhancement is associated with the undamping of the injection-induced relaxation oscillation and strong population pulsation effects. There are two limitations to the modulation-bandwidth enhancement: Overdamping of relaxation oscillation and degradation of flat response at low frequencies. The injected-laser rate-equations used in the investigation reproduce the relevant aspects of modulation-bandwidth enhancement found in the experiment on injection-locked vertical-cavity surface-emitting lasers.
A particular inverse design problem is proposed as a benchmark for comparison of five solution techniques used in design of enclosures with radiating sources. The enclosure is three-dimensional and includes some surfaces that are diffuse and others that are specular diffuse. Two aspect ratios are treated. The problem is completely described, and solutions are presented as obtained by the Tikhonov method, truncated singular value decomposition, conjugate gradient regularization, quasi-Newton minimization, and simulated annealing. All of the solutions use a common set of exchange factors computed by Monte Carlo, and smoothed by a constrained maximum likelihood estimation technique that imposes conservation, reciprocity, and non-negativity. Solutions obtained by the various methods are presented and compared, and the relative advantages and disadvantages of these methods are summarized.
Sandia National Laboratories performs many expensive tests using inertial measurement units (IMUs)--systems that use accelerometers, gyroscopes, and other sensors to measure flight dynamics in three dimensions. For the purpose of this report, the metrics used to evaluate an IMU are cost, size, performance, resolution, upgradeability and testing. The cost of a precision IMU is very high and can cost hundreds of thousands of dollars. Thus the goals and results of this project are as follows: (1) Examine the data flow in an IMU and determine a generic IMU design. (2) Discuss a high cost IMU implementation and its theoretically achievable results. (3) Discuss design modifications that would save money for suited applications. (4) Design and implement a low cost IMU and discuss its theoretically achievable results. (5) Test the low cost IMU and compare theoretical results with empirical results. (6) Construct a more streamlined printed circuit board design reducing noise, increasing capabilities, and constructing a self-contained unit. Using these results, we can compare a high cost IMU versus a low cost IMU using the metrics from above. Further, we can examine and suggest situations where a low cost IMU could be used instead of a high cost IMU for saving cost, size, or both.
The absence of agreed definitions and metrics for supercomputer RAS obscures meaningful discussion of the issues involved and hinders their solution. This paper seeks to foster a common basis for communication about supercomputer RAS, by proposing a system state model, definitions, and measurements. These are modeled after the SEMI-E10 specification which is widely used in the semiconductor manufacturing industry.
Strength, friction, and wear are dominant factors in the performance and reliability of materials and devices fabricated using nickel based LIGA and silicon based MEMS technologies. However, the effects of frictional contacts and wear on long-term performance of microdevices are not well-defined. To address these effects on performance of LIGA nickel, we have begun a program employing nanoscratch and nanoindentation. Nanoscratch techniques were used to generate wear patterns using loads of 100, 200, 500, and 990 {micro}N with each load applied for 1, 2, 5, and 10 passes. Nanoindentation was then used to measure properties in each wear pattern correcting for surface roughness. The results showed a systematic increase in hardness with applied load and number of nanoscratch passes. The results also showed that the work hardening coefficient determined from indentation tests within the wear patterns follows the results established from tensile tests, supporting use of a nanomechanics-based approach for studying wear.
At Sandia National Laboratories, we have built 18650 Li-ion cells with Li reference electrode for in situ characterization of electrodes including impedance and other electrochemical properties. At a 200 mA ({approx}C/5 rate) discharge, the cell gave {approx}900 mAh. Impedance measurements indicate that the anode dominates the cell impedance. For example, at 0 C, the anode and cathode impedances at 10 mHz were around 149 and 53 m{Omega}, respectively, and the total cell impedance at 10 mHz was {approx}203 m{Omega}. The three-electrode configuration also permits measurement of individual electrode voltages during charge and discharge. During discharge, while the cell voltage drops from 4.1 to 3 V, the cathode and the anode voltages change from 4.1 to 3.7 and from {approx}0 to 0.7 V, respectively. During charge, the cathode and anode voltages trace back to their initial values before discharging. The voltage swing for the anode is higher than that for the cathode. This also indicates that the impedance for the anode is higher than for the cathode. Pulse measurements on the cells indicate the voltage drop of the full-cell is equal to the sum of the anode and cathode voltage drops for a 2 A discharge pulse.
A classical mechanistic model was developed to capture the existence of pre-sliding tangential deflection (PSTD) in contacting polysilicon and coated polysilicon surfaces. For the purposes of modeling asperity friction, experiments have shown, and been supported through detailed finite element analyses, that frictional forces developed through tangential sliding scale linearly through a material parameter known as the junction strength. A junction strength model coupled with a discrete quasi-static contact mechanics analysis, using contacting surface descriptions sampled by AFM from actual polysilicon surfaces, predicts inelastic tangential displacements that are qualitatively consistent with observed PSTD response. The simulations imply that the existence of PSTD depends not only on the spatial characteristics of contacting surfaces, but also on the local loading characteristics.
This paper presents continuum simulations of polymer flow during nanoimprint lithography (NIL). The simulations capture the underlying physics of polymer flow from the nanometer to millimeter length scale and examine geometry and thermophysical process quantities affecting cavity filling. Variations in embossing tool geometry and polymer film thickness during viscous flow distinguish different flow driving mechanisms. Three parameters can predict polymer deformation mode: cavity width to polymer thickness ratio, polymer supply ratio and capillary number. The ratio of cavity width to initial polymer film thickness determines vertically or laterally dominant deformation. The ratio of indenter width to residual film thickness measures polymer supply beneath the indenter which determines Stokes or squeeze flow. The local geometry ratios can predict a fill time based on laminar flow between plates, Stokes flow, or squeeze flow. A characteristic NIL capillary number based on geometry-dependent fill time distinguishes between capillary- or viscous-driven flows. The three parameters predict filling modes observed in published studies of NIL deformation over nanometer to millimeter length scales. The work seeks to establish process design rules for NIL and to provide tools for the rational design of NIL master templates, resist polymers and process parameters.
Certain classes of dynamic network problems can be modeled by a set of hyperbolic partial differential equations describing behavior along network edges and a set of differential and algebraic equations describing behavior at network nodes. In this paper, we demonstrate real-time performance for optimization problems in drinking water networks. While optimization problems subject to partial differential, differential, and algebraic equations can be solved with a variety of techniques, efficient solutions are difficult for large network problems with many degrees of freedom and variable bounds. Sequential optimization strategies can be inefficient for this problem due to the high cost of computing derivatives with respect to many degrees of freedom. Simultaneous techniques can be more efficient, but are difficult because of the need to solve a large nonlinear program; a program that may be too large for current solver. This study describes a dynamic optimization formulation for estimating contaminant sources in drinking water networks, given concentration measurements at various network nodes. We achieve real-time performance by combining an efficient large-scale nonlinear programming algorithm with two problem reduction techniques. D Alembert's principle can be applied to the partial differential equations governing behavior along the network edges (distribution pipes). This allows us to approximate the time-delay relationships between network nodes, removing the need to discretize along the length of the pipes. The efficiency of this approach alone, however, is still dependent on the size of the network and does not scale indefinitely to larger network models. We further reduce the problem size with a subdomain approach and solve smaller inversion problems using a geographic window around the area of contamination. We illustrate the effectiveness of this overall approach and these reduction techniques on an actual metropolitan water network model.
This report describes an integrated approach for designing communication, sensing, and control systems for mobile distributed systems. Graph theoretic methods are used to analyze the input/output reachability and structural controllability and observability of a decentralized system. Embedded in each network node, this analysis will automatically reconfigure an ad hoc communication network for the sensing and control task at hand. The graph analysis can also be used to create the optimal communication flow control based upon the spatial distribution of the network nodes. Edge coloring algorithms tell us that the minimum number of time slots in a planar network is equal to either the maximum number of adjacent nodes (or degree) of the undirected graph plus some small number. Therefore, the more spread out that the nodes are, the fewer number of time slots are needed for communication, and the smaller the latency between nodes. In a coupled system, this results in a more responsive sensor network and control system. Network protocols are developed to propagate this information, and distributed algorithms are developed to automatically adjust the number of time slots available for communication. These protocols and algorithms must be extremely efficient and only updated as network nodes move. In addition, queuing theory is used to analyze the delay characteristics of Carrier Sense Multiple Access (CSMA) networks. This report documents the analysis, simulation, and implementation of these algorithms performed under this Laboratory Directed Research and Development (LDRD) effort.
The control volume finite element method (CVFEM) was developed to combine the local numerical conservation property of control volume methods with the unstructured grid and generality of finite element methods (FEMs). Most implementations of CVFEM include mass-lumping and upwinding techniques typical of control volume schemes. In this work we compare, via numerical error analysis, CVFEM and FEM utilizing consistent and lumped mass implementations, and stabilized Petrov-Galerkin streamline upwind schemes in the context of advection-diffusion processes. For this type of problem, we find no apparent advantage to the local numerical conservation aspect of CVFEM as compared to FEM. The stabilized schemes improve accuracy and degree of positivity on coarse grids, and also reduce iteration counts for advection-dominated problems.
Adhesion is an important factor in controlling properties and performance of thin film devices. It is a critical factor in hybrid microcircuits with multilayer films and dissimilar metal interconnects where diffusion of copper from leads during processing and environmental effects during service can modify the adhesion strength of the gold conductive films. Previous work using gold and gold-copper alloy films to simulate different stages of processing and service showed that copper in solution improved film adhesion. More importantly, it took a combination of stressed overlayers and nanoindentation to trigger interfacial fracture of the gold-copper alloy films. The improvement in performance scaled directly with an increase in film strength. However, during two years air exposure telephone cord buckles formed at the gold-copper alloy film edges, grew slowing across the film surface, and eventually covered the sample. Formation of these buckles shows that a significant degradation in interfacial fracture strength had occurred in these films. We characterized the size and shape of the blisters that formed during nanoindentation of the as-deposited films and in the films following aging. These measurements were then combined with mechanics-based models to determine residual stresses and interfacial fracture energies. This analysis shows that air aging decreased the mode I interfacial fracture energy for the gold-copper alloy film from 3.2 J/m{sup 2} to 1.5 J/m{sup 2}. A similar decrease in fracture energy has been observed for many systems exposed to hydrogen from processing and environmental exposure, including copper films, beryllium films, steels and iron- and nickel-based superalloys. This paper describes the effect of environment on resistance of gold-copper alloy film systems to premature interfacial failure, and by comparison with previous studies shows it can be attributed to hydrogen embrittlement.
Electrical contact resistance testing was performed by hot-switching a simulated gold-platinum metal microelectromechanical systems contact. The experimental objective was to determine the sensitivity of the contact resistance degradation to current level and environment. The contact resistance increased sharply after 100 hot-switched cycles in air. Hot-switching at a reduced current and in nitrogen atmosphere curtailed contact resistance degradation by several orders of magnitude. The mechanism responsible for the resistance degradation was found to be arc-induced decomposition of adsorbed surface contaminants.
Intra-molecular cross-linking has been suggested as a method of obtaining distance constraints that would be useful in developing structural models of proteins. Recent work published on intra-molecular cross-linking for protein structural studies has employed commercially available primary amine selective reagents that can cross-link lysine residues to other lysine residues or the amino terminus. Previous work using these cross-linkers has shown that for several proteins of known structure, the number of cross-links that can be obtained experimentally may be small compared to what would be expected from the known structure, due to the relative reactivity, distribution, and solvent accessibility of the lysines in the protein sequence. To overcome these limitations we have investigated the use of cross-linking reagents that can react with other reactive sidechains in proteins. We used 1-Ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC) to activate the carboxylic acid containing residues, aspartic acid (D), glutamic acid (E), and the carboxy terminus (O), for cross-linking reactions. Once activated, the DEO sidechains can react to form 'zero-length' cross-links with nearby primary amine containing resides, lysines (K) and the amino terminus (X), via the formation of a new amide bond. We also show that the EDC-activated DEO sidechains can be cross-linked to each other using dihydrazides, two hydrazide moieties connected by an alkyl cross-linker ann of variable length. Using these reagents, we have found three new 'zero-length' cross-links in ubiquitin consistent with its known structure (M1-E16, M1-E18, and K63-E64). Using the dihydrazide cross-linkers, we have identified 2 new cross-links (D21-D32 and E24-D32) unambiguously. Using a library of dihydrazide cross-linkers with varying arm length, we have shown that there is a minimum arm length required for the DEO-DEO cross-links of 5.8 angstroms. These results show that additional structural information can be obtained by exploiting new cross-linker chemistry, increasing the probability that the protein target of choice will yield sufficient distance constraints to develop a structural model.
Membrane proteins make up a diverse and important subset of proteins for which structural information is limited. In this study, chemical cross-linking and mass spectrometry were used to explore the structure of the G-protein-coupled photoreceptor bovine rhodopsin in the dark-state conformation. All experiments were performed in rod outer segment membranes using amino acid 'handles' in the native protein sequence and thus minimizing perturbations to the native protein structure. Cysteine and lysine residues were covalently cross-linked using commercially available reagents with a range of linker arm lengths. Following chemical digestion of cross-linked protein, cross-linked peptides were identified by accurate mass measurement using liquid chromatography-fourier transform mass spectrometry and an automated data analysis pipeline. Assignments were confirmed and, if necessary, resolved, by tandem MS. The relative reactivity of lysine residues participating in cross-links was evaluated by labeling with NHS-esters. A distinct pattern of cross-link formation within the C-terminal domain, and between loop I and the C-terminal domain, emerged. Theoretical distances based on cross-linking were compared to inter-atomic distances determined from the energy-minimized X-ray crystal structure and Monte Carlo conformational search procedures. In general, the observed cross-links can be explained by re-positioning participating side-chains without significantly altering backbone structure. One exception, between C3 16 and K325, requires backbone motion to bring the reactive atoms into sufficient proximity for cross-linking. Evidence from other studies suggests that residues around K325 for a region of high backbone mobility. These findings show that cross-linking studies can provide insight into the structural dynamics of membrane proteins in their native environment.
Clostridial neurotoxins, such as botulinum and tetanus, are generally thought to invade neural cells through a process of high affinity binding mediated by gangliosides, internalization via endosome formation, and subsequent membrane penetration of the catalytic domain activated by a pH drop in the endosome. This surface recognition and internalization process is still not well understood with regard to what specific membrane features the toxins target, the intermolecular interactions between bound toxins, and the molecular conformational changes that occur as a result of pH lowering. In an effort to elucidate the mechanism of tetanus toxin binding and permeation through the membrane a simple yet representative model was developed that consisted of the ganglioside G{sub tlb} incorporated in a bilayer of cholesterol and DPPC (dipalmitoylphosphatidyl choline). The bilayers were stable over time yet sensitive towards the binding and activity of whole toxin. A liposome leakage study at constant pH as well as with a pH gradient, to mimic the processes of the endosome, was used to elucidate the effect of pH on the toxin's membrane binding and permeation capability. Topographic imaging of the membrane surface, via in situ tapping mode AFM, provided nanoscale characterization of the toxin's binding location and pore formation activity.
Current methodologies for the production of meso- and nanoporous materials include the use of a surfactant to produce a self-assembled template around which the material is formed. However, post-production surfactant removal often requires centrifugation, calcination, and/or solvent washing which can damage the initially formed material architecture(s). Surfactants that can be disassembled into easily removable fragments following material preparation would minimize processing damage to the material structure, facilitating formation of templated hybrid architectures. Herein, we describe the design and synthesis of novel cationic and anionic surfactants with regularly spaced unsaturation in their hydrophobic hydrocarbon tails and the first application of ring closing metathesis depolymerization to surfactant degradation resulting in the mild, facile decomposition of these new compounds to produce relatively volatile nonsurface active remnants.
This report describes a system level study on the use of a swarm of sea gliders to detect, confirm and kill littoral submarine threats. The report begins with a description of the problem and derives the probability of detecting a constant speed threat without networking. It was concluded that glider motion does little to improve this probability unless the speed of a glider is greater than the speed of the threat. Therefore, before detection, the optimal character for a swarm of gliders is simply to lie in wait for the detection of a threat. The report proceeds by describing the effect of noise on the localization of a threat once initial detection is achieved. This noise is estimated as a function of threat location relative to the glider and is temporally reduced through the use of an information or Kalman filtering. In the next section, the swarm probability of confirming and killing a threat is formulated. Results are compared to a collection of stationary sensors. These results show that once a glider has the ability to move faster than the threat, the performance of the swarm is equal to the performance of a stationary swarm of gliders with confirmation and kill ranges equal to detection range. Moreover, at glider speeds greater than the speed of the threat, swarm performance becomes a weak function of speed. At these speeds swarm performance is dominated by detection range. Therefore, to future enhance swarm performance or to reduce the number of gliders required for a given performance, detection range must be increased. Communications latency is also examined. It was found that relatively large communication delays did little to change swarm performance. Thus gliders may come to the surface and use SATCOMS to effectively communicate in this application.
Flow patterns with both recirculating and unidirectional characteristics are useful for controlled mixing and pumping within microfluidic devices. We have developed a fabrication process that converts injection-molded polymer chips into devices that demonstrate induced-charge electroosmosis (ICEO) effects (1,2) in AC fields. Polymeric insulating posts are coated with metal to produce a nonuniform zeta potential under an applied electric field. Induced flows are analyzed by particle image velocimetry. Stable, recirculating flow patterns are discussed, along with their potential to produce well-characterized and reversible streamlines for on-chip mixing in chemical separation and synthesis devices. Asymmetric conductive features can bias the flow direction, generating unidirectional pumping in an AC field. This pumping approach will be discussed in comparison with DC electrokinetic pumps we have studied.
Complex simulations (in particular, those involving multiple coupled physics) cannot be understood solely using geometry-based visualizations. Such visualizations are necessary in interpreting results and gaining insights into kinematics, however they are insufficient when striving to understand why or how something happened, or when investigating a simulation's dynamic evolution. For multiphysics simulations (e.g. those including solid dynamics with thermal conduction, magnetohydrodynamics, and radiation hydrodynamics) complex interactions between physics and material properties take place within the code which must be investigated in other ways. Drawing on the extensive previous work in view coordination, brushing and linking techniques, and powerful visualization libraries, we have developed Prism, an application targeted for a specific analytic need at Sandia National Laboratories. This multiview scientific visualization tool tightly integrates geometric and phase space views of simulation data and material models. Working closely with analysts, we have developed this production tool to promote understanding of complex, multiphysics simulations. We discuss the current implementation of Prism, along with specific examples of results obtained by using the tool.
The objective of this study was to quantify the hydrogen-assisted fracture susceptibility of gas-tungsten arc (GTA) welds in the nitrogen-strengthened, austenitic stainless steels 21Cr-6Ni-9Mn (21-6-9) and 22Cr-13Ni-5Mn (22-13-5). In addition, mechanisms of hydrogen-assisted fracture in the welds were identified using electron microscopy and finite-element modeling. Elastic-plastic fracture mechanics experiments were conducted on hydrogen-charged GTA welds at 25 C. Results showed that hydrogen dramatically lowered the fracture toughness from 412 kJ/m{sup 2} to 57 kJ/m{sup 2} in 21-6-9 welds and from 91 kJ/m{sup 2} to 26 kJ/m{sup 2} in 22-13-5 welds. Microscopy results suggested that hydrogen served two roles in the fracture of welds: it promoted the nucleation of microcracks along the dendritic structure and accelerated the link-up of microcracks by facilitating localized deformation. A continuum finite-element model was formulated to test the notion that hydrogen could facilitate localized deformation in the ligament between microcracks. On the assumption that hydrogen decreased local flow stress in accordance with the hydrogen-enhanced dislocation mobility argument, the finite-element results showed that deformation was localized in a narrow band between two parallel, overlapping microcracks. In contrast, in the absence of hydrogen, the finite-element results showed that deformation between microcracks was more uniformly distributed.
DNA-wrapped carbon nanotubes (DNA-CNT) have generated attention due the ability to disperse cleanly into solution, and by the possibility of sorting nanotubes according to size and conductivity. In order to learn more about the effects of DNA on the electrical transport characteristics of single wall carbon nanotubes, we fabricate and test a series of devices consisting of DNA-wrapped CNTs placed across gold, palladium, and palladium oxide electrodes. In addition, we look at how DNA functionalized CNTs react to presence of hydrogen, which has previously been shown to affect the conductivity of CNTs when in contact with palladium.
The process of spontaneous lateral composition modulation in short-period InAs/AlAs superlattices has been investigated by grazing-incidence x-ray diffraction. We have developed a theoretical description of x-ray scattering from laterally modulated structures that makes it possible to determine the lateral composition modulation directly without assuming any structure model. From experimental intensity distributions in reciprocal space we have determined the amplitudes of the modulation and its degree of periodicity and their dependence on the number of superlattice periods. From the data it follows that the modulation process cannot be explained by bunching of monolayer steps and most likely, it is caused by stress-driven morphological instabilities of the growing surface.
We develop a reciprocal-space model that describes the (hkl) dependence of the broadened Bragg peakwidths produced by x-ray diffraction from a dislocated epilayer. We compare the model to experiments and find that it accurately describes the peakwidths of 16 different Bragg reflections in the [010] zone of both GaN and AlN heterolayers. Using lattice-distortion parameters determined by fitting the model to selected reflections, we estimate threading-dislocation densities for seven different GaN and AlGaN samples and find improved agreement with transmission electron microscopy measurements.
Molecular electronic based chemical vapor sensors were assembled using noble metal nanoparticles and short conjugated phenylene ethynylene (PE) based molecules. Sacrificial capping ligands on the nanoparticles were replaced by tighter binding PE ligands. The films were assembled between pairs of electrodes by iteratively exposing the substrates to solutions of the nanoparticles and PE crosslinking bridging ligands. Some of the conjugated bridging molecules contained an electron deficient phenol to provide a simple platform for developing sensor applications. The phenol is calculated to have a significant change in its HOMO/LUMO gap in the presence of specific analytes. Judicious combination of nanoparticle size and ligand structure provides a film in which the organic bridging ligands dramatically affect film conductance. Specifically, {pi}-conjugated ligands lower resistance more in films with smaller particles. Thus the sensing mechanism of these films is not based on the typical swelling mechanism but rather on the modulation of the molecular electronic structure of the conducting PE bridging ligands. Interdigitated Au electrodes built on quartz substrates were first silanized with tetrakis(dimethylamino)silane. The remaining amino functionalities were displaced with 1,8-octanedithiol (ODT) to give a thiolated surface capable of binding nanoparticles. The substrate was then incubated in a solution of dodecylamine-capped nanoparticles. The film thickness was increased via alternating exposure to solutions of bifunctional crosslinking molecules and nanoparticles (Figure 1). Nanoparticles and assembled films were characterized by TEM and AFM prior to electrical characterization. After verifying the selectivity of this new attachment chemistry, a novel robotic sample preparation was employed to build nanoparticle films of different thickness on prepared electrodes. By preparing the nanoparticle films using a robot, many problems with irregularities of the deposited films were eliminated. This sample preparation system was designed with the capability to measure the resistivity of the nanoparticle films after assembly of each layer. Using such a sample preparation system is vital for developing mass-produced sensors from nanoparticle films. The robotic system was used to deposit and measure the electrical properties of Pt and Au nanoparticles linked with different ligands such as ODT and meta-PE diisocyanide. Figure 2 is a plot showing the resistance vs. film layer for several combinations of nanoparticles and linker-ligands. The data shows that the resistance of the film drops and eventually saturates as additional nanoparticle layers are deposited. There is also an inversion in the resistance per layer that depends on the nanoparticle's type and the ligand used to crosslink the film. This data is significant because it shows how the selection of certain nanoparticle properties (such as size and material) and selection of an appropriate linking ligand can be used to tune the conductance of a film composed of nanoparticles. It is well known that smaller nanoparticles have a higher charging potential. This coupled with the inherent variability of organic molecules ensures that a film in which the organic molecules dominate conductivity can be achieved. In addition to the experiments above, nanoparticle films were assembled using cross-linkers that can be modified by an analyte. Figure 3 shows a typical I(V) curve for a Au nanoparticle film crosslinked with a phenylene ethynylene based electron deficient phenol. There is a clear reversible change in the resistance of the film when exposed first to acid and then base. The generation of a new response mechanism for nanoparticle films greatly increases the scope of organic/nanoparticle films for sensor applications. Their crosslinked nature increases their robustness and allows for use in both aqueous as well as organic solutions. In summary, we have developed a novel reproducible sample preparation system for the deposition of crosslinked nanoparticle films on a variety of substrates. This system has the ability to acquire electrical data during the sample deposition. Data collected for several nanoparticle film depositions demonstrated the ability to tune the conduction of the film by the selection of nanoparticle size and the cross-linking ligand. The material we have developed is a hybrid intermediate between a true organic conducting polymer and a classical nanoparticle film. The nanoparticles provide a scaffold on which to assemble various conducting/sensing oligomers and ligands without the problems inherent to conducting polymers.
Boron sub-arsenide, B{sub 12}As{sub 2}, is based on twelve-atom clusters of boron atoms and two-atom As-As chains. By contrast, SiC is a tetrahedrally bonded covalent semiconductor. Despite these fundamental differences, the basal plane hexagonal lattice constant of boron sub-arsenide is twice that of SiC. This coincidence suggests the possibility of heteroepitaxial growth of boron sub-arsenide films on properly aligned SiC. However, there are a variety of incommensurate alignments by which heteroepitaxial growth of B{sub 12}As{sub 2} on (0001) 6H-SiC can occur. In this study, we first used geometrical crystallographic considerations to describe the possible arrangements of B{sub 12}As{sub 2} on (0001) 6H-SiC. We identified four translational and two rotational variants. We then analyzed electron backscattered diffraction and transmission electron microscopy images for evidence of distinct domains of such structural variants. Micron-scale regions with each of the two possible rotational alignments of B{sub 12}As{sub 2} icosahedra with the SiC surface were seen. On a finer length scale (100-300 nm) within these regions, boron-rich boundaries were found, consistent with those between pairs of the four equivalent translational variants associated with a two-to-one lattice match. Boron-carbide reaction layers were also observed at interfaces between SiC and B{sub 12}As{sub 2}.