This report documents the results of an LDRD program entitled 'System of Systems Modeling and Analysis' that was conducted during FY 2003 and FY 2004. Systems that themselves consist of multiple systems (referred to here as System of Systems or SoS) introduce a level of complexity to systems performance analysis and optimization that is not readily addressable by existing capabilities. The objective of the 'System of Systems Modeling and Analysis' project was to develop an integrated modeling and simulation environment that addresses the complex SoS modeling and analysis needs. The approach to meeting this objective involved two key efforts. First, a static analysis approach, called state modeling, has been developed that is useful for analyzing the average performance of systems over defined use conditions. The state modeling capability supports analysis and optimization of multiple systems and multiple performance measures or measures of effectiveness. The second effort involves time simulation which represents every system in the simulation using an encapsulated state model (State Model Object or SMO). The time simulation can analyze any number of systems including cross-platform dependencies and a detailed treatment of the logistics required to support the systems in a defined mission.

Ion mobility spectrometry (IMS) is recognized as one of the most sensitive and versatile techniques for the detection of trace levels of organic vapors. IMS is widely used for detecting contraband narcotics, explosives, toxic industrial compounds and chemical warfare agents. Increasing threat of terrorist attacks, the proliferation of narcotics, Chemical Weapons Convention treaty verification as well as humanitarian de-mining efforts has mandated that equal importance be placed on the analysis time as well as the quality of the analytical data. (1) IMS is unrivaled when both speed of response and sensitivity has to be considered. (2) With conventional (signal averaging) IMS systems the number of available ions contributing to the measured signal to less than 1%. Furthermore, the signal averaging process incorporates scan-to-scan variations decreasing resolution. With external second gate Fourier Transform ion mobility spectrometry (FT-IMS), the entrance gate frequency is variable and can be altered in conjunction with other data acquisition parameters to increase the spectral resolution. The FT-IMS entrance gate operates with a 50% duty cycle and so affords a 7 to 10-fold increase in sensitivity. Recent data on high explosives are presented to demonstrate the parametric optimization in sensitivity and resolution of our system.

The pulse radiolysis of N2O saturated aqueous solutions of KSCN was studied under neutral pH conditions. The observed optical absorption spectrum of the SCN• radical in solution is more complex than previously reported, but it is in good agreement with that measured in the gas phase. Kinetic traces at 330 nm and 472 nm corresponding to SCN• and (SCN)2•¯, respectively, were fit using a Monte Carlo simulation kinetic model. The rate coefficient for the oxidation of SCN¯ ions by OH radicals, an important reaction used in competition kinetics measurements, was found to be 1.4 ± 0.1 x 1010 M-1 s-1, about 30 % higher than the normally accepted value. A detailed discussion of the reaction mechanism is presented.

Although remote sensing methods offer advantages for monitoring important illicit process activities, remote and stand-off technologies cannot successfully detect all important processes with the sensitivity and certainty that is desired. The main scope of the program is observables, with a primary focus on chemical signatures. A number of key process signatures elude remote or stand-off detection for a variety of reasons (e.g., heavy particulate emissions that do not propagate far enough for detection at stand-off distances, semi-volatile chemicals that do not tend to vaporize and remain in the environment near the source, etc.). Some of these compounds can provide persistent, process-specific information that is not available through remote techniques; however, the associated measurement technologies have their own set of advantages, disadvantages and technical challenges that may need to be overcome before additional signature data can be effectively and reliably exploited. The main objective of this report is to describe a process to identify high impact technology gaps for important less-than-remote detection applications. The subsequent analysis focuses on the technology development needed to enable exploitation of important process signatures. The evaluation process that was developed involves three interrelated and often conflicting requirements generation activities: • Identification of target signature chemicals with …

The synthesis of a photoswitchable polymer by grafting an azobenzene dye to methacrylate followed by polymerization is presented. The azobenzene dye undergoes a trans-cis photoisomerization that causes a persistent change in the refractive index of cast polymer films. This novel polymer was incorporated into superlattices prepared by spin casting and the optical activity of the polymer was maintained. A modified coextruder that allows the rapid production of soft matter superlattices was designed and fabricated.

Macroscopic quantum states such as superconductors, Bose-Einstein condensates and superfluids are some of the most unusual states in nature. In this project, we proposed to design a semiconductor system with a 2D layer of electrons separated from a 2D layer of holes by a narrow (but high) barrier. Under certain conditions, the electrons would pair with the nearby holes and form excitons. At low temperature, these excitons could condense to a macroscopic quantum state either through a Bose-Einstein condensation (for weak exciton interactions) or a BCS transition to a superconductor (for strong exciton interactions). While the theoretical predictions have been around since the 1960's, experimental realization of electron-hole bilayer systems has been extremely difficult due to technical challenges. We identified four characteristics that if successfully incorporated into a device would give the best chances for excitonic condensation to be observed. These characteristics are closely spaced layers, low disorder, low density, and independent contacts to allow transport measurements. We demonstrated each of these characteristics separately, and then incorporated all of them into a single electron-hole bilayer device. The key to the sample design is using undoped GaAs/AlGaAs heterostructures processed in a field-effect transistor geometry. In such samples, the density of single …

We have developed a novel approach to modeling the transmembrane spanning helical bundles of integral membrane proteins using only a sparse set of distance constraints, such as those derived from MS3-D, dipolar-EPR and FRET experiments. Algorithms have been written for searching the conformational space of membrane protein folds matching the set of distance constraints, which provides initial structures for local conformational searches. Local conformation search is achieved by optimizing these candidates against a custom penalty function that incorporates both measures derived from statistical analysis of solved membrane protein structures and distance constraints obtained from experiments. This results in refined helical bundles to which the interhelical loops and amino acid side-chains are added. Using a set of only 27 distance constraints extracted from the literature, our methods successfully recover the structure of dark-adapted rhodopsin to within 3.2 {angstrom} of the crystal structure.

Chemically prepared zinc oxide powders are fabricated for the production of high aspect ratio varistor components. Colloidal processing in water was performed to reduce agglomerates to primary particles, form a high solids loading slurry, and prevent dopant migration. The milled and dispersed powder exhibited a viscoelastic to elastic behavioral transition at a volume loading of 43-46%. The origin of this transition was studied using acoustic spectroscopy, zeta potential measurements and oscillatory rheology. The phenomenon occurs due to a volume fraction solids dependent reduction in the zeta potential of the solid phase. It is postulated to result from divalent ion binding within the polyelectrolyte dispersant chain, and was mitigated using a polyethylene glycol plasticizing additive. Chemically prepared zinc oxide powders were processed for the production of high aspect ratio varistor components. Near net shape casting methods including slip casting and agarose gelcasting were evaluated for effectiveness in achieving a uniform green microstructure achieving density values near the theoretical maximum during sintering. The structure of the green parts was examined by mercury porisimetry. Agarose gelcasting produced green parts with low solids loading values and did not achieve high fired density. Isopressing the agarose cast parts after drying raised the fired density to …

We present a search for a quasi-stable doubly-charged Higgs particle at CDF using the Fermilab Tevatron for {radical}s = 1.96 TeV. The data presented are from approximately 290 pb{sup -1} of integrated luminosity collected using the upgraded Run 2 Collider Detector at Fermilab. These data were taken between February, 2002 and February, 2004. The long-lived decay products of Z's are selected in the central detector region (|{eta}| < 1.0). They select events triggered on a muon candidate having p{sub T} > 18 GeV in the event. After offline reconstruction, they require two isolated tracks (p{sub T} > 20 GeV) in the event, one of which points to a stub in a muon detector. Since the search is based on the increased ionization a doubly-charged particle would produce as it passes through the detector, they require that both tracks be highly ionizing for an event to be selected as a H{sup {+-}{+-}} candidate. No such candidates are observed in the data. They set a lower mass limit of 146 GeV on a quasi-stable H{sup {+-}{+-}} boson.

The last decade has witnessed a rapid proliferation of superscalar cache-based microprocessors to build high-end capability and capacity computers primarily because of their generality, scalability, and cost effectiveness. However, the constant degradation of superscalar sustained performance, has become a well-known problem in the scientific computing community. This trend has been widely attributed to the use of superscalar-based commodity components who's architectural designs offer a balance between memory performance, network capability, and execution rate that is poorly matched to the requirements of large-scale numerical computations. The recent development of massively parallel vector systems offers the potential to increase the performance gap for many important classes of algorithms. In this study we examine four diverse scientific applications with the potential to run at ultrascale, from the areas of plasma physics, material science, astrophysics, and magnetic fusion. We compare performance between the vector-based Earth Simulator (ES) and Cray X1, with leading superscalar-based platforms: the IBM Power3/4 and the SGI Altix. Results demonstrate that the ES vector systems achieve excellent performance on our application suite - the highest of any architecture tested to date.

We summarize the results of a project to develop evolutionary computing methods for the design of behaviors of embodied agents in the form of autonomous vehicles. We conceived and implemented a strategy called graduated embodiment. This method allows high-level behavior algorithms to be developed using genetic programming methods in a low-fidelity, disembodied modeling environment for migration to high-fidelity, complex embodied applications. This project applies our methods to the problem domain of robot navigation using adaptive waypoints, which allow navigation behaviors to be ported among autonomous mobile robots with different degrees of embodiment, using incremental adaptation and staged optimization. Our approach to biomimetic behavior engineering is a hybrid of human design and artificial evolution, with the application of evolutionary computing in stages to preserve building blocks and limit search space. The methods and tools developed for this project are directly applicable to other agent-based modeling needs, including climate-related conflict analysis, multiplayer training methods, and market-based hypothesis evaluation.

The intentional or accidental release of airborne chemical, biological, or radiological materials can pose a significant threat to the health of building occupants. Pre-planning and emergency response measures, such as HVAC system manipulation and sheltering during an event, can significantly reduce the exposure of building occupants. A straightforward and comprehensive vulnerability assessment methodology is an essential tool for assisting building managers and operators in preparing for airborne hazards.

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This report presents the results of measurements and simulations performed with 12 small plastic scintillation detectors manufactured by Scionix for imaging applications. The scintillator is equivalent to a Bicron BC-420 plastic scintillator. A gamma calibration is presented to determine the voltage to be applied on each detector to ensure uniform detector operation. Time of flight measurements performed with a Cf-252 source are also presented. Comparisons between experimental data and data from the Monte Carlo simulations show good agreement for time lags of 0 to 70 ns.

An exploratory effort in the application of carbon epoxy composite structural materials to a multi-axis gimbal arm design is described. An existing design in aluminum was used as a baseline for a functionally equivalent redesigned outer gimbal arm using a carbon epoxy composite material. The existing arm was analyzed using finite element techniques to characterize performance in terms of strength, stiffness, and weight. A new design was virtually prototyped. using the same tools to produce a design with similar stiffness and strength, but reduced overall weight, than the original arm. The new design was prototyped using Rapid Prototyping technology, which was subsequently used to produce molds for fabricating the carbon epoxy composite parts. The design tools, process, and results are discussed.

Laser diode ignition experiments were conducted in an effort to characterize the effects of scale and heating rate on micro-scale explosive ignition criteria. Over forty experiments were conducted with various laser power densities and laser spot sizes. In addition, relatively simple analytical and numerical calculations were performed to assist with interpretation of the experimental data and characterization of the explosive ignition criteria.

In this project EER conducted a preliminary field evaluation of the integrated approach for mercury (Hg) and NO{sub x} control. The approach enhanced the 'naturally occurring' Hg capture by fly ash through combustion optimization, increasing carbon in ash content, and lowering ESP temperature. The evaluation took place in Green Station Units 1 and 2 located near Henderson, Kentucky and operated by Western Kentucky Energy. Units 1 and 2 are equipped with cold-side ESPs and wet scrubbers. Green Station Units 1 and 2 typically fire two types of fuel: a bituminous coal and a blend of bituminous coals based on availability. Testing of Hg emissions in Unit 2 without reburning system in operation and at minimum OFA demonstrated that efficiencies of Hg reduction downstream of the ESP were 30-40%. Testing also demonstrated that OFA system operation at 22% air resulted in 10% incremental increase in Hg removal efficiency at the ESP outlet. About 80% of Hg in flue gas at ESP outlet was present in the oxidized form. Testing of Hg emissions under reburning conditions showed that Hg emissions decreased with LOI increase and ESP temperature decrease. Testing demonstrated that maximum Hg reduction downstream of ESP was 40-45% at ESP temperatures …

Military test and training ranges operate with live fire engagements to provide realism important to the maintenance of key tactical skills. Ordnance detonations during these operations typically produce minute residues of parent explosive chemical compounds. Occasional low order detonations also disperse solid phase energetic material onto the surface soil. These detonation remnants are implicated in chemical contamination impacts to groundwater on a limited set of ranges where environmental characterization projects have occurred. Key questions arise regarding how these residues and the environmental conditions (e.g., weather and geostratigraphy) contribute to groundwater pollution impacts. This report documents interim results of a mass transfer model evaluating mass transfer processes from solid phase energetics to soil pore water based on experimental work obtained earlier in this project. This mass transfer numerical model has been incorporated into the porous media simulation code T2TNT. Next year, the energetic material mass transfer model will be developed further using additional experimental data.

Nuclear energy can be used to produce hydrogen. The key strategic question is this: ''What are the early markets for nuclear hydrogen?'' The answer determines (1) whether there are incentives to implement nuclear hydrogen technology today or whether the development of such a technology could be delayed by decades until a hydrogen economy has evolved, (2) the industrial partners required to develop such a technology, and (3) the technological requirements for the hydrogen production system (rate of production, steady-state or variable production, hydrogen purity, etc.). Understanding ''early'' markets for any new product is difficult because the customer may not even recognize that the product could exist. This study is an initial examination of how nuclear hydrogen could be used in two interconnected early markets: the production of electricity for peak and intermediate electrical loads and spinning reserve for the electrical grid. The study is intended to provide an initial description that can then be used to consult with potential customers (utilities, the Electric Power Research Institute, etc.) to better determine the potential real-world viability of this early market for nuclear hydrogen and provide the starting point for a more definitive assessment of the concept. If this set of applications is …

This paper presents a case study of the potential market for the dual-service residential integrated water heater/dehumidifier (WHD). Its principal purpose is to evaluate the extent to which this integrated appliance might penetrate the residential market sector, given current market trends, producer and consumer attributes, and technical parameters. The report's secondary purpose is to gather background information leading to a generic framework for conducting market analyses of technologies. This framework can be used to assess market readiness as well as factor preferred product attributes into the design to drive consumer demand for this product. This study also supports analysis for prototype design. A full market analysis for potential commercialization should be conducted after prototype development. The integrated WHD is essentially a heat-pump water heater (HPWH) with components and controls that allow dedicated dehumidification. Adequate residential humidity control is a growing issue for newly constructed residential homes, which are insulated so well that mechanical ventilation may be necessary to meet fresh air requirements. Leveraging its successful experience with the energy-efficient design improvement for the residential HPWH, the Oak Ridge National Laboratory's (ORNL's) Engineering Science and Technology Division's (ESTD's) Building Equipment Group designed a water-heating appliance that combines HPWH efficiency with dedicated …

The brain is often identified with decision-making processes in the biological world. In fact, single cells, single macromolecules (proteins) and populations of molecules also make simple decisions. These decision processes are essential to survival and to the biological self-assembly and self-repair processes that we seek to emulate. How do these tiny systems make effective decisions? How do they make decisions in concert with a cooperative network of other molecules or cells? How can we emulate the decision-making behaviors of small-scale biological systems to program and self-assemble microsystems? This LDRD supported research to answer these questions. Our work included modeling and simulation of protein populations to help us understand, mimic, and categorize molecular decision-making mechanisms that nonequilibrium systems can exhibit. This work is an early step towards mimicking such nanoscale and microscale biomolecular decision-making processes in inorganic systems.

In-vessel retention (IVR) of core melt is a key severe accident management strategy adopted by some operating nuclear power plants and proposed for some advanced light water reactors (ALWRs). If there were inadequate cooling during a reactor accident, a significant amount of core material could become molten and relocate to the lower head of the reactor vessel, as happened in the Three Mile Island Unit 2 (TMI-2) accident. If it is possible to ensure that the vessel head remains intact so that relocated core materials are retained within the vessel, the enhanced safety associated with these plants can reduce concerns about containment failure and associated risk. For example, the enhanced safety of the Westinghouse Advanced 600 MWe PWR (AP600), which relied upon External Reactor Vessel Cooling (ERVC) for IVR, resulted in the U.S. Nuclear Regulatory Commission (US NRC) approving the design without requiring certain conventional features common to existing LWRs. However, it is not clear that currently proposed external reactor vessel cooling (ERVC) without additional enhancements could provide sufficient heat removal for higher-power reactors (up to 1500 MWe). Hence, a collaborative, three-year, U.S. - Korean International Nuclear Energy Research Initiative (INERI) project was completed in which the Idaho National Engineering …

This SAND report provides the technical progress through June 2004 of the Sandia-led project, ''Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling'', funded by the DOE Office of Science Genomes to Life Program. Understanding, predicting, and perhaps manipulating carbon fixation in the oceans has long been a major focus of biological oceanography and has more recently been of interest to a broader audience of scientists and policy makers. It is clear that the oceanic sinks and sources of CO{sub 2} are important terms in the global environmental response to anthropogenic atmospheric inputs of CO{sub 2} and that oceanic microorganisms play a key role in this response. However, the relationship between this global phenomenon and the biochemical mechanisms of carbon fixation in these microorganisms is poorly understood. In this project, we will investigate the carbon sequestration behavior of Synechococcus Sp., an abundant marine cyanobacteria known to be important to environmental responses to carbon dioxide levels, through experimental and computational methods. This project is a combined experimental and computational effort with emphasis on developing and applying new computational tools and methods. Our experimental effort will provide the biology and data to drive the computational efforts and include significant investment …

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