Publications

Environmental scientists have long appreciated that the distribution coefficient (the ''K{sub d}'' or ''constant K{sub d}'') approach predicts the partitioning of heavy metals between sediment and groundwater inaccurately; nonetheless, transport models applied to problems of environmental protection and groundwater remediation almost invariably employ this technique. To examine the consequences of this practice, we consider transport in one dimension of Pb and other heavy metals through an aquifer containing hydrous ferric oxide, onto which heavy metals sorb strongly. We compare the predictions of models calculated using the K{sub d} approach to those given by surface complexation theory, which is more realistic physically and chemically. The two modeling techniques give qualitatively differing results that lead to divergent cleanup strategies. The results for surface complexation theory show that water flushing is ineffective at displacing significant amounts of Pb from the sorbing surface. The effluent from such treatment contains a ''tail'' of small but significant levels of contamination that persists indefinitely. Subsurface zones of Pb contamination, furthermore, are largely immobile in flowing groundwater. These results stand in sharp contrast to the predictions of models constructed using the k{sub d} approach, yet are consistent with experience in the laboratory and field.

We demonstrate a ''universal solvent sensor'' constructed from a small array of carbon/polymer composite chemiresistors that respond to solvents spanning a wide range of Hildebrand volubility parameters. Conductive carbon particles provide electrical continuity in these composite films. When the polymer matrix absorbs solvent vapors, the composite film swells, the average separation between carbon particles increases, and an increase in film resistance results, as some of the conduction pathways are broken. The adverse effects of contact resistance at high solvent concentrations are reported. Solvent vapors including isooctane, ethanol, dlisopropyhnethylphosphonate (DIMP), and water are correctly identified (''classified'') using three chemiresistors, their composite coatings chosen to span the full range of volubility parameters. With the same three sensors, binary mixtures of solvent vapor and water vapor are correctly classified, following classification, two sensors suffice to determine the concentrations of both vapor components. Polyethylene vinylacetate and polyvinyl alcohol (PVA) are two such polymers that are used to classify binary mixtures of DIMP with water vapor; the PVA/carbon-particle-composite films are sensitive to less than 0.25{degree}A relative humidity. The Sandia-developed VERI (Visual-Empirical Region of Influence) technique is used as a method of pattern recognition to classify the solvents and mixtures and to distinguish them from water vapor. In many cases, the response of a given composite sensing film to a binary mixture deviates significantly from the sum of the responses to the isolated vapor components at the same concentrations. While these nonlinearities pose significant difficulty for (primarily) linear methods such as principal components analysis, VERI handles both linear and nonlinear data with equal ease. In the present study the maximum speciation accuracy is achieved by an array containing three or four sensor elements, with the addition of more sensors resulting in a measurable accuracy decrease.

We have observed discrete random telegraph signals (RTS'S) in the drain voltages of three, observed above 30 K were thermally activated. The switching rate for the only RTS observed below 30 K was thermally activated above 30 K but temperature-independent below 10 K. To our knowledge, this cross-over from thermal activation to tunneling behavior has not been previously observed for RTS's Metal-oxide-semiconductor field-effect transistors (MCEWETS) often exhibit relatively large levels of low-frequency (1/fl noise) [1,2]. Much evidence suggests that this noise is related to the capture all cases, switching rates have been thermally activated, often with different activation energies for capture and/or emission is accompanied by lattice relaxation. Though thermally activated behavior has sufficiently low temperatures [7,9]. While not observed in MOSFETS, cross-over from thermal activation to configurational tunneling has been observed for RTS's in junctions [13]. drain voltage was observed to randomly switch between two discrete levels, designated as Vup and Vdn, similar to RTS's reported by others [2,7'- 11 ]. We have characterized six RTS `S for temperatures above 30 K where thermally activated switching rates are observed. The properties of five of these have been the trap, i.e., the mean time a captured charge carrier spends in the trap before it is emitted. Similarly, we identify the mean time in the low resistance state ( trup in state Vup) as the capture time rc. F@ure 1 shows a typical time trace of the drain-voltage fluctuation &d(t)= Vd(t)+Vd>. This indicate that both the mean capture and emission times become independent of Tat low temperatures and where a= capture or emission, is temperature independent. The solid curve in Figure 3(a) (mean capture time) was obtained using a weighted nonlinear charge carriers are not in thermal equilibrium with the lattice, i.e., that while the lattice is being cooled Instead, we believe that the transition from thermally activated to temperature-independent switching rates is associated with a lattice relaxation mechanism similar to that observed in metal- insulator-metal tunnel junctions [13]. Capture and emission of carriers are mediated by lattice relaxation, which proceeds via a thermally activated process at higher temperatures and a configurational tunneling electron capture rate depended on both lattice and electron temperatures while the emission rate Fkure 2. Arrhenius plot showing the thermally-activated behavior of both the mean capture (triangle) and emission (square) times of the RTS for temperatures above 20 K'.

The Ministry of the Russian Federation for Atomic Energy (MINATOM) and the US Department of Energy (DOE) are engaged in joint, cooperative efforts to reduce the likelihood of nuclear proliferation by enhancing Material Protection, Control and Accounting (MPC&A) systems in both countries. Mayak Production Association (Mayak) is a major Russian nuclear enterprise within the nuclear complex that is operated by lylINATOM. This paper describes the nature, scope, and status of the joint, cooperative efforts to enhance existing MPC&A systems at Mayak. Current cooperative efforts are focused on enhancements to the existing MPC&A systems at two of the plants operated by Mayak that work with proliferation-sensitive nuclear materials.

A distributed temperature sensor (DTS) system, utilizing Raman backscattering to measure temperatures of optical fiber, has recently been installed in production wells at the Beowawe and Dixie Valley, NV, geothermal fields. The system has the potential to reduce the cost and complexity of acquiring temperature logs. However, the optical transmission of the initial fibers installed at Beawawe degraded over several months, resulting in temperature errors. Optical transmission spectra of the failed fibers indicate hydroxide contamination via hydrogen diffusion as a possible failure mechanism. Additional fibers with coatings designed to resist hydrogen diffusion were installed and have maintained their optical transmission over several months in the 340-360 F Beowawe wells. The same fibers installed in a 470 F Dixie Valley well rapidly failed. Possible methods to prevent fiber degradation include encasing the fiber in metallic buffer layer that resists hydrogen diffusion. Additional methods to correct temperature errors include using additional optical sources to measure fiber losses at the operating wavelengths. Although the DTS system is expected to have one degree F accuracy, we have observed an average accuracy of five degrees. The fiber connections appear to be the uncertainty source. Using connectors with greater stability should restore accuracy.

We have developed a new approach (the LQR method) for calculating the reflectivity and transmission spectra of a multilayer optical material with N interfaces, as an alternative to the matrix method. The approach allows the inclusion of the effects of interface roughness by introducing a ''rough'' element between adjacent layers. For this purpose we have developed an empirical model, which describes the effect of interface roughness on an optical beam passing through or being reflected from an interface. An assessment of the interface roughness of a multilayer structure was carried out by fitting the experimental reflectivity spectrum of GaAs/AlGaAs multiple quantum well samples with and without oxidation of the barrier layers. The refractive index and the thickness of the oxidized layers were also obtained from the fit.

SUMMiT (Sandia Ultra-planar Multi-level MEMS Technology) at the Sandia National Laboratories' MDL (Microelectronics Development Laboratory) is a standardized MEMS (Microelectromechanical Systems) technology that allows designers to fabricate concept prototypes. This technology provides four polysilicon layers plus three sacrificial oxide layers (with the third oxide layer being planarized) to enable fabrication of complex mechanical systems-on-a-chip. Quantified reproducibility of the SUMMiT process is important for process engineers as well as designers. Summary statistics for critical MEMS technology parameters such as film thickness, line width, and sheet resistance will be reported for the SUMMiT process. Additionally, data from Van der Pauw test structures will be presented. Data on film thickness, film uniformity and critical dimensions of etched line widths are collected from both process and monitor wafers during manufacturing using film thickness metrology tools and SEM tools. A standardized diagnostic module is included in each SWiT run to obtain post-processing parametric data to monitor run-to-run reproducibility such as Van der Pauw structures for measuring sheet resistance. This characterization of the SUMMiT process enables design for manufacturability in the SUMMiT technology.

The implementation of a backscattered x-ray landmine detection system has been demonstrated in laboratories at both Sandia National Laboratories (SNL) and the University of Florida (UF) The next step was to evaluate the modality by assembling a system for fieldwork and to evaluate the systems performance with real landmines. To assess the system's response to a variety of objects, buried simulated plastic and metal antitank landmines, surface simulated plastic antipersonnel landmines, and surface metal fragments were used as targets for the field test. The location of the test site was an unprepared field at SNL. The tests conducted using real landmines were held at UF using various burial depths. The field tests yielded the same levels of discrimination between soil and landmines that had been detected in laboratory experiments. The tests on the real landmines showed that the simulated landmines were a good approximation. The real landmines also contained internal features that would allow not only the detection of the landmines, but also the identification of them.

This contribution proposes strawman techniques for Security Service Discovery by ATM endsystems in ATM networks. Candidate techniques include ILMI extensions, ANS extensions and new ATM anycast addresses. Another option is a new protocol based on an IETF service discovery protocol, such as Service Location Protocol (SLP). Finally, this contribution provides strawman requirements for Security-Based Routing in ATM networks.

As a result of the Safeguards Arrangement between the US Department of Energy (DOE) and the Australian Safeguards and Non-Proliferation Office (ASNO) concerning international safeguards R and D, ASNO and Sandia National Laboratories (SNL) have agreed to jointly develop a remote monitoring system at the HIFAR reactor, Lucas Heights, Australia. The HIFAR reactor is a high flux research reactor operated by the Australian Nuclear Science and Technology Organization (ANSTO). The objective of the system is to remotely monitor the entire Material Balance Area (MBA) AS-A to include: fresh fuel the reactor core; spent fuel in the cropping/irradiation pond, international pond, dry spent fuel storage facility, and Dounreay flasks; and spent fuel during designated transport. The purpose is to reduce on-site inspection effort at the HIFAR reactor.

Improvements in the last decade in InP materials growth, device processing techniques, characterization, and circuit design have enabled solid-state power performance through 122 GHz. Although originally targeted for low-noise and power performance at mm-wave frequencies (>30 GHz), InP HEMTs could become the preferred device for frequencies as low as 800 MHz. This investment has benefited the microwave frequency regime with higher efficiency and power densities at lower operating voltages. State-of-the-art microwave performance at lower operating voltage provides a path to smaller, lighter-weight systems in the battery operated arena of commercial and defense electronics. This paper describes an InP HEMT technology being investigated for many power and low-noise amplifier applications from UHF to W-band frequencies. Specifically the technology demonstrated 640mW/mm power density, 27 dB gain, and 84% power-added efficiency at L-band with a bias of 3.0 volts. Based on the author's literature search, this is a record efficiency at L-band with an operating voltage of less than 5 volts.

Long-term nuclear material storage will require in-vault data verification, sensor testing, error and alarm response, inventory, and maintenance operations. System concept development efforts for a comprehensive nuclear material management system have identified the use of a small flexible mobile automation platform to perform these surveillance and maintenance operations. In order to have near-term wide-range application in the Complex, a mobile surveillance system must be small, flexible, and adaptable enough to allow retrofit into existing special nuclear material facilities. The objective of the Mobile Surveillance and Monitoring Robot project is to satisfy these needs by development of a human scale mobile robot to monitor the state of health, physical security and safety of items in storage and process; recognize and respond to alarms, threats, and off-normal operating conditions; and perform material handling and maintenance operations. The system will integrate a tool kit of onboard sensors and monitors, maintenance equipment and capability, and SNL developed non-lethal threat response technology with the intelligence to identify threats and develop and implement first response strategies for abnormal signals and alarm conditions. System versatility will be enhanced by incorporating a robot arm, vision and force sensing, robust obstacle avoidance, and appropriate monitoring and sensing equipment.

Two novel Group IV precursors, titanium (IV) neo-pentoxide, [Ti({mu}-ONep)(ONep){sub 3}]{sub 2} (l), and zirconium (IV) neo-pentoxide, [Zr({mu}-ONep)(ONep){sub 3}]{sub 2} (2), were reported to possess relatively high volatility at low temperatures. These compounds were therefore investigated as MOCVD precursors using a lamp-heated cold-wall CVD reactor and direct sublimation without carrier gas. The ONep derivatives proved to be competitive precursors for the production of thin films of the appropriate MO{sub 2} (M = Ti or Zr) materials in comparison to other metallo-organic precursors. Compound 1 was found to sublime at 120 C with a deposition rate of {approximately}0.350 {mu}m/min onto a substrate at 330 C forming the anatase phase with < 1% residual C found in the final film. Compound 2 was found to sublime at 160 C and deposited as crystalline material at 300 C with < 1% residual C found in the final film. A comparison to standard alkoxide and {beta}-diketonates is presented where appropriate.

Conductor inks containing silver and palladium, used in ceramic co-fired circuits, sometimes undergo an anomalously large expansion during heating in the temperature range where interdiffusion occurs. Therefore, the interdiffusion of silver and palladium was studied during heating in both air and argon using both powder and foil samples. Measurements on a powder compact made of a mixture of Ag and Pd (80% Ag) particles indicated that a very rapid expansion occurred between 375 and 400 C when heated in air but only a slight expansion occurred in Ar. A pre-alloyed powder with the same composition did not expand during heating. In situ high temperature x-ray diffraction studies indicated that both powders oxidized during heating in air, with the mixture oxidizing more and that interdiffusion occurred between 300 and 500 C. Microstructural examination indicated that larger particles with internal pores had formed in the mixture heated in air to 375 C due to rearrangement during interdiffusion. A porous region much thicker than the original silver film formed on a palladium foil sample when it was heated in air, whereas in inert atmosphere pores formed only in the silver film, indicating a Kirkendall effect occurs in both cases. Based on these results, it was concluded that the expansion of the Ag-Pd powder mixture was due to interdiffusion in the presence of oxygen, not solely to the oxidation of the Pd.

The analysis precision of any multivariate calibration method will be severely degraded if unmodeled sources of spectral variation are present in the unknown sample spectra. This paper describes a synthetic method for correcting for the errors generated by the presence of unmodeled components or other sources of unmodeled spectral variation. If the spectral shape of the unmodeled component can be obtained and mathematically added to the original calibration spectra, then a new synthetic multivariate calibration model can be generated to accommodate the presence of the unmodeled source of spectral variation. This new method is demonstrated for the presence of unmodeled temperature variations in the unknown sample spectra of dilute aqueous solutions of urea, creatinine, and NaCl. When constant-temperature PLS models are applied to spectra of samples of variable temperature, the standard errors of prediction (SEP) are approximately an order of magnitude higher than that of the original cross-validated SEPs of the constant-temperature partial least squares models. Synthetic models using the classical least squares estimates of temperature from pure water or variable-temperature mixture sample spectra reduce the errors significantly for the variable temperature samples. Spectrometer drift adds additional error to the analyte determinations, but a method is demonstrated that can minimize the effect of drift on prediction errors through the measurement of the spectra of a small subset of samples during both calibration and prediction. In addition, sample temperature can be predicted with high precision with this new synthetic model without the need to recalibrate using actual variable-temperature sample data. The synthetic methods eliminate the need for expensive generation of new calibration samples and collection of their spectra. The methods are quite general and can be applied using any known source of spectral variation and can be used with any multivariate calibration method.

Many studies have investigated the behavior of transition metal dopants in the YBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} 123 superconductors. Much of this research has focused on the effects of metal ions such as Co, Fe, Zn, Ni when they are substituted for the copper ions at Cu(1) and Cu(2) sites, commonly referred to as the chain and plane sites, respectively. Trivalent ions such as Co{sup +3} and Fe{sup +3}have been shown to behave similarly in their substitution effects, displaying site preference on the Cu(1) site [3-8]. This site preference has been established with the use of techniques such as neutron diffraction and Moessbauer spectroscopy [4,5]. Thermogravimetry, electron diffraction, and analysis of lattice parameters as a function of dopant also yield results consistent with those of the structural studies with respect to the chain site preference of both Co and Fe [3,4,6-8]. The very fast convergence of a and b lattice parameters to that of the tetragonal structure, occurring at x = 0.3 Co dopant (i.e. YBa{sub 2}Cu{sub 2.7}Co{sub 0.3}O{sub 7{minus}{delta}}) for high-oxygen-content samples, coupled with information derived from diffuse scattering and oxidation behavior of these samples, has been described in detail by several authors in terms of the Co and Fe ions creating ''microchains'' at Cu(1) sites within the 123 compound [4,7-8]. The Cu(1) site dopants decrease T{sub c} at a rate of 2 to 5 K/at. %, varying to some extent with site preference [4,9].

In this paper numerical simulations of Mach 10 air flow over a hollow cylinder flare are presented in comparison with recent experimental results. The numerical study is performed using a Direct Simulation Monte Carlo code and the experimental results were obtained in the ONERA R5Ch wind tunnel. The flow phenomena involved include shock wave boundary layer interaction in hypersonic laminar flow. An analysis of the requirements on the grid resolution, number of particle simulators and run time is performed. Measured and calculated surface properties including pressure and heat transfer are compared.

In this paper, we summarize the rationale for an advanced system called Diagnostics-While-Drilling (DWD) and describe its benefits, preliminary configuration, and essential characteristics. The central concept is a closed data circuit in which downhole sensors collect information and send it to the surface via a high-speed data link, where it is combined with surface measurements and processed through drilling advisory software. The driller then uses this information to adjust the drilling process, sending control signals back downhole with real-time knowledge of their effects on performance. We outline a Program Plan for DOE, university, and industry to cooperate in the development of DWD technology.

The use of unattended monitoring systems for monitoring the status of high value assets and processes has proven to be less costly and less intrusive than the on-site inspections which they are intended to replace. However, these systems present a classic information overload problem to anyone trying to analyze the resulting sensor data. These data are typically so voluminous and contain information at such a low level that the significance of any single reading (e.g., a door open event) is not obvious. Sophisticated, automated techniques are needed to extract expected patterns in the data and isolate and characterize the remaining patterns that are due to undeclared activities. This paper describes a data analysis engine that runs a state machine model of each facility and its sensor suite. It analyzes the raw sensor data, converting and combining the inputs from many sensors into operator domain level information. It compares the resulting activities against a set of activities declared by an inspector or operator, and then presents the differences in a form comprehensible to an inspector. Although the current analysis engine was written with international nuclear material safeguards, nonproliferation, and transparency in mind, since there is no information about any particular facility in the software, there is no reason why it cannot be applied anywhere it is important to verify processes are occurring as expected, to detect intrusion into a secured area, or to detect the diversion of valuable assets.

The authors have successfully synthesized highly crystalline, size-selected indirect band-gap nanocrystals (NC) of Si, Ge and MoS{sub 2} in the size range 2-10 nm in inverse micelles and studied their optical absorption and photoluminescence (PL) properties using liquid chromatography. Room temperature, visible PL from these nanocrystals was demonstrated in the range 700-350 nm (1.8-3.5 eV). their experimental results are interpreted in terms of the corresponding electronic structure of the bulk materials and it is demonstrated that these nanocrystals retain bulk-like electronic character to sizes as small as 2 nm, but the absorbance energies are strongly blue-shifted by quantum confinement. The experimental results on Si-NCs are also compared to earlier work on Si clusters grown by other techniques and to the predictions of various model calculations. Currently, the wide variations in the theoretical predictions of the various models along with considerable uncertainties in experimental size determination for clusters less than 3-4 nm, make it difficult to select the best model.

Many applications produce three-dimensional points that must be further processed to generate a surface. Surface reconstruction algorithms that start with a set of unorganized points are extremely time-consuming. Sometimes, however, points are generated such that there is additional information available to the reconstruction algorithm. We present Spiraling Edge, a specialized algorithm for surface reconstruction that is three orders of magnitude faster than algorithms for the general case. In addition to sample point locations, our algorithm starts with normal information and knowledge of each point's neighbors. Our algorithm produces a localized approximation to the surface by creating a star-shaped triangulation between a point and a subset of its nearest neighbors. This surface patch is extended by locally triangulating each of the points along the edge of the patch. As each edge point is triangulated, it is removed from the edge and new edge points along the patch's edge are inserted in its place. The updated edge spirals out over the surface until the edge encounters a surface boundary and stops growing in that direction, or until the edge reduces to a small hole that is filled by the final triangle.

Visualization systems are complex dynamic software systems. Debugging such systems is difficult using conventional debuggers because the programmer must try to imagine the three-dimensional geometry based on a list of positions and attributes. In addition, the programmer must be able to mentally animate changes in those positions and attributes to grasp dynamic behaviors within the algorithm. In this paper we shall show that representing geometry, attributes, and relationships graphically permits visual pattern recognition skills to be applied to the debugging problem. The particular application is a particle system used for isosurface extraction from volumetric data. Coloring particles based on individual attributes is especially helpful when these colorings are viewed as animations over successive iterations in the program. Although we describe a particular application, the types of tools that we discuss can be applied to a variety of problems.

Sandia National Laboratories and the Russian Federal Nuclear Center-All Russian Research Institute for Experimental Physics (VNIIEF) (also known as Arzamas-16) are collaborating on ways to assure the highest standards of safety, security, and international accountability of fissile material. For these collaborations, sensors and information technologies have been identified as important in reaching these standards in a cost-effective manner. Specifically, Sandia and VNIIEF have established a series of remote monitoring field trials to provide a mechanism for joint research and development on storage monitoring systems. These efforts consist of the ''Container-to-Container'', ''Magazine-to-Magazine'', and ''Facility-to-Facility'' field trials. This paper will describe the evaluation exercise Sandia and VNIIEF conducted on the Magazine-to-Magazine systems. Topics covered will include a description of the evaluation philosophy, how the various sensors and system features were tested, evaluation results, and lessons learned.

The precise pore sizes defined by crystalline zeolite lattices have led to intensive research on zeolite membranes. Unfortunately zeolites have proven to be extremely difficult to prepare in a defect-free thin film form needed for membrane flux and selectivity. We introduce tetrapropylammonium (TPA), a structure-directing agent for zeolite ZSM-5, into a silica sol and exploit the development of high solvation stresses to create templated amorphous silicas with pore apertures comparable in size to those of ZSM-5. Silicon and carbon NMR experiments were performed to evaluate the efficacy of our templating approach. The {sup 29}Si NMR spectrum of the silica matrix was observed by an intermolecular cross-polarization experiment involving the {sup 1}H nuclei of TPA and the {sup 29}Si nuclei in the silica matrix. The efficiency of the cross-polarization interaction was used to investigate the degree to which the matrix formed a tight cage surrounding the template molecule. Bulk xerogels, prepared by gelation and slow drying of the corresponding sols, exhibited only weak interactions between the two sets of nuclei. Thin film xerogels, where drying stresses are greater, exhibited significantly increased interactions. Intramolecular cross-polarization experiments between the {sup 1}H and {sup 13}C nuclei of the template molecule demonstrated that much of the increased efficiency was a result of reduced rotational mobility of the TPA molecule.

The microscopic origin of compact triangular islands on close-packed surfaces is identified using kinetic Monte Carlo simulations with energy barriers obtained from density-functional calculations. In contrast to earlier accounts, corner diffusion anisotropy is found to control the shape of compact islands at intermediate temperatures. We rationalize the correlation between the orientation of dendrites grown at low temperatures and triangular islands grown at higher temperatures, and explain why in some systems dendrites grow fat before turning compact.