Publications

This work reports measurements of absolute rate coefficients and Rice-Ramsperger-Kassel-Marcus (RRKM) master equation simulations of the C 2H 3 + C 2H 4 reaction. Direct kinetic studies were performed over a temperature range of 300-700 K and pressures of 20 and 133 mbar. Vinyl radicals (H 2C=CH) were generated by laser photolysis of vinyl iodide (C 2H 3I) at 266 nm, and time-resolved absorption spectroscopy was used to probe vinyl radicals through absorption at 423.2 nm. Measurements at 20 mbar are in good agreement with previous determinations at higher temperature. A weighted three-parameter Arrhenius fit to the experimental rate constant at 133 mbar, with the temperature exponent fixed, gives k = (7 ±1) × 10 -14 cm 3 molecule -1 s -1 (T/298 K) 2 exp[-(1430 ± 70) K/T]. RRKM master equation simulations, based on G3 calculations of stationary points on the C 4H 7 potential energy surface, were carried out to predict rate coefficients and product branching fractions. The predicted branching to 1-methylallyl product is relatively small under the conditions of the present experiments but increases as the pressure is lowered. Analysis of end products of 248 nm photolysis of vinyl iodide/ethylene mixtures at total pressures between 27 and 933 mbar provides no direct evidence for participation of 1-methylallyl. © 2007 American Chemical Society.

We report on theoretical investigations of scanning tunneling spectroscopy (STM) image heights on Si(100). Calculations are performed using density functional theory (DFT) within the Keldysh nonequilibrium Green's function (NEGF) formalism. The nonequilibrium potential drop between Si(100) and a STM tip is determined self-consistently. This potential drop is found to play an important role in the calculated image height characteristics of adsorbed hydrocarbons by lowering the vacuum barrier and shifting molecular levels. Numerical data collected for image heights of styrene against a hydrogen passivated Si(100) background are found to agree quantitatively with the corresponding experimental results. We also present a comparison between results obtained by the NEGF-DFT formalism and the Tersoff-Hamann approximation, showing that nonequilibrium analysis can be important in the study of STM image heights of molecules. © 2007 The American Physical Society.

Mathematical models are developed and used to study the properties of complex systems in just about every area of applied science and engineering. Information on the system being modeled is, in general, incomplete, so that there may be two or more models consistent with the available information. The collection of these models is called the class of candidate models. A decision-theoretic method is developed for selecting the optimal member from the collection. The optimal model depends on the available information, the class of candidate models, and the model use. The candidate models may be deterministic or random. Classical methods for model selection, including the method of maximum likelihood and Bayesian methods, are briefly reviewed. These methods ignore model use and require data to be available. In addition, examples are used to show that classical methods for model selection can be unreliable in the sense that they can deliver unsatisfactory models when data is limited. The proposed decision-theoretic method for model selection does not have these limitations. The method accounts for model use via a utility function. This feature is especially important when modeling high-risk systems where the consequences of using an inappropriate model for the system can be disastrous. © 2007 ASCE.

SiGe HBTs are strong candidates for space communication applications because of their resistance to total dose effects and their overall high performance. However, they seem to be sensitive to single event upsets (SEUs). These devices were designed using deep trench isolation geometry to reduce charge collection due to ion hits outside the active area. Using four electrode (base, emitter, collector, and substrate) IBIC measurements at the Sandia Nuclear Microprobe Facility, we found that the largest fraction of the induced charge occurred on the collector and on the substrate; significantly less induced charge was found on the base electrode, and practically no induced charge was detected on the emitter. These devices showed a very well defined, high charge collection area enclosed by the deep trench. There was a sudden drop of induced charge at the trench but a long tail was present outside of the active area extending several tens of microns. The charge collection mechanisms inside and outside of the deep trench will be discussed and first results of Time Resolved IBIC in SiGe HBTs will be presented. © 2007.

An approach to development of reduced order models for systems with local nonlinearities is presented. The key of this approach is the augmentation of conventional basis functions with others having appropriate discontinuities at the locations of nonlinearity. A Galerkin solution using the above combination of basis functions appears to capture the dynamics of the system very efficiently - employing small basis sets. This method is particularly useful for problems of structural dynamics, but may have application in other fields as well. For problems involving small amplitude dynamics, when one employs as a basis the eigenmodes of a reference linear system plus the discontinuous (joint) modes, the resulting predictions, though still nonlinear, are approximated well as linear combinations of the eigenmodes. This is in good agreement with the experimental observation that jointed structures, though demonstrably nonlinear, manifest kinematics that are well described using eigenmodes of a corresponding system where the joints are replaced by linear springs. Copyright © 2007 by ASME.

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A typical aircraft can experience over 2,000 fatigue cycles (cabin pressurizations) and even greater flight hours in a single year. An unavoidable by-product of aircraft use is that crack, impact, and corrosion flaws develop throughout the aircraft's skin and substructure elements. Economic barriers to the purchase of new aircraft have placed even greater demands on efficient and safe repair methods. The use of bonded composite doublers offers the airframe manufacturers and aircraft maintenance facilities a cost effective method to safely extend the lives of their aircraft. Instead of riveting multiple steel or aluminum plates to facilitate an aircraft repair, it is now possible to bond a single Boron-Epoxy composite doubler to the damaged structure. The FAA's Airworthiness Assurance Center at Sandia National Labs (AANC), Boeing, and Federal Express completed a pilot program to validate and introduce composite doubler repair technology to the U.S. commercial aircraft industry. This project focused on repair of DC-10 fuselage structure and its primary goal was to demonstrate routine use of this repair technology using niche applications that streamline the design-to-installation process. As composite doubler repairs gradually appear in the commercial aircraft arena, successful flight operation data is being accumulated. These commercial aircraft repairs are not only demonstrating the engineering and economic advantages of composite doubler technology but they are also establishing the ability of commercial maintenance depots to safely adopt this repair technique. This report presents the array of engineering activities that were completed in order to make this technology available for widespread commercial aircraft use. Focused laboratory testing was conducted to compliment the field data and to address specific issues regarding damage tolerance and flaw growth in composite doubler repairs. Fatigue and strength tests were performed on a simulated wing repair using a substandard design and a flawed installation. In addition, the new Sol-Gel surface preparation technique was evaluated. Fatigue coupon tests produced Sol-Gel results that could be compared with a large performance database from conventional, riveted repairs. It was demonstrated that not only can composite doublers perform well in severe off-design conditions (low doubler stiffness and presence of defects in doubler installation) but that the Sol-Gel surface preparation technique is easier and quicker to carry out while still producing optimum bonding properties. Nondestructive inspection (NDI) methods were developed so that the potential for disbond and delamination growth could be monitored and crack growth mitigation could be quantified. The NDI methods were validated using full-scale test articles and the FedEx aircraft installations. It was demonstrated that specialized NDI techniques can detect flaws in composite doubler installations before they reach critical size. Probability of Detection studies were integrated into the FedEx training in order to quantify the ability of aircraft maintenance depots to properly monitor these repairs. In addition, Boeing Structural Repair and Nondestructive Testing Manuals were modified to include composite doubler repair and inspection procedures. This report presents the results from the FedEx Pilot Program that involved installation and surveillance of numerous repairs on operating aircraft. Results from critical NDI evaluations are reported in light of damage tolerance assessments for bonded composite doublers. This work has produced significant interest from airlines and aircraft manufacturers. The successful Pilot Program produced flight performance history to establish the durability of bonded composite patches as a permanent repair on commercial aircraft structures. This report discusses both the laboratory data and Pilot Program results from repair installations on operating aircraft to introduce composite doubler repairs into mainstream commercial aircraft use.

There are commercial and military applications in which a material needs to serve as a barrier that must subsequently be removed. In many cases it is desirable that once the barrier has served its function that it then be reduced to small pieces. For example, in pipelines and in downhole drilling applications, valves are needed to function as barriers that can sustain high pressures. Later the valves must be removed and essentially disappear or be rendered to such a small size that they do not interfere with the functioning of other equipment. Military applications include covers on missile silos or launch vehicles. Other applications might require that a component be used once as an actuator or for passive energy storage, and then be irreversibly removed, again so as not to interfere with the function or motion of other parts of the device. Brittle materials, especially those that are very strong, or are pre-stressed, are ideal candidates for these applications. Stressed glass can be produced in different sizes and shapes and the level of strength and pre-stress, both of which control the fragmentation, can be manipulated by varying the processing. Stressed glass can be engineered to fracture predictably at a specific stress level. Controlling the central tension allows the fragment size to be specified. The energy that is stored in the residual stress profile that results from ion exchange or thermal tempering processes can be harnessed to drive fragmentation of the component once it has been deliberately fractured. Energy can also be stored in the glass by mechanical loading. Energy from both of these sources can be released either to perform useful work or to initiate another reaction. Once the stressed glass has been used as a barrier or actuator it can never be ''used'' again because it fragments into many small unrecognizable pieces during the actuation. Under some circumstances it will interfere with the motion or functioning of other parts of a device. Our approach was to use stressed glass to develop capabilities for making components that can be used as barriers, as actuating devices that passively store energy, or as a mechanical weaklink that is destroyed by some critical shock or crush load. The objective of this project was to develop one or more prototype devices using stressed glass technology and demonstrate their potential for applications of interest. This work is intended to provide critical information and technologies for Sandia's NP&A and MT&A customers, and is relevant to commercial applications for these same materials. Most of the studies in this project were conducted using the Corning 0317 sodium aluminosilicate glass composition.

This Pollution Prevention Opportunity Assessment (PPOA) was conducted for the Sandia National Laboratories/California (SNL/CA) Environmental Management Department between May 2006 and March 2007, to evaluate the current site-wide recycling program for potential opportunities to improve the efficiency of the program. This report contains a summary of the information collected and analyses performed with recommended options for implementation. The SNL/NM Pollution Prevention (P2) staff worked with the SNL/CA P2 Staff to arrive at these options.

This manual describes a library for aerosol kinetics and transport, called CADS (Cantera Aerosol Dynamics Simulator), which employs a section-based approach for describing the particle size distributions. CADS is based upon Cantera, a set of C++ libraries and applications that handles gas phase species transport and reactions. The method uses a discontinuous Galerkin formulation to represent the particle distributions within each section and to solve for changes to the aerosol particle distributions due to condensation, coagulation, and nucleation processes. CADS conserves particles, elements, and total enthalpy up to numerical round-off error, in all of its formulations. Both 0-D time dependent and 1-D steady state applications (an opposing-flow flame application) have been developed with CADS, with the initial emphasis on developing fundamental mechanisms for soot formation within fires. This report also describes the 0-D application, TDcads, which models a time-dependent perfectly stirred reactor.

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Computed Tomography (CT) is a well established technique, particularly in medical imaging, but also applied in Synthetic Aperture Radar (SAR) imaging. Basic CT imaging via back-projection is treated in many texts, but often with insufficient detail to appreciate subtleties such as the role of non-uniform sampling densities. Herein are given some details often neglected in many texts.

This report extends earlier work to characterize long-duration and short-duration energy storage technologies, primarily on the basis of life-cycle cost, and to investigate sensitivities to various input assumptions. Another technology--asymmetric lead-carbon capacitors--has also been added. Energy storage technologies are examined for three application categories--bulk energy storage, distributed generation, and power quality--with significant variations in discharge time and storage capacity. Sensitivity analyses include cost of electricity and natural gas, and system life, which impacts replacement costs and capital carrying charges. Results are presented in terms of annual cost, $/kW-yr. A major variable affecting system cost is hours of storage available for discharge.

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