Publications

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This review discusses the coordination number (CN) and the coordination geometry of the first coordination sphere of Pb(II) atoms in crystal structures of 98 lead(II) complexes with O-donor ligands and the stereochemically active lone pair of electrons (LP, E) in the terms of the valence shell electron-pair repulsion (VSEPR) model. The CN of Pb(II) atoms of the first coordination sphere has values falling into the range (3 + E) to (6 + E). The following coordination polyhedra-{psi}-tetrahedron (I), {psi}-trigonal bipyramid (II), {psi}-octahedron (III), {psi}-pentagonal bipyramid with an axial (IV) or equatorial (V) vacant position are formed. For the investigated structures of the Pb(II) complexes, the formula of each compound, the overall CN of the Pb(II) atom considered as the sum of the CN in the first coordination sphere and the number of secondary bonds, the polyhedron shape, the Pb-O bond lengths, and O-Pb-O bond angles in the first coordination sphere, secondary bond lengths, references and REFCODEs are presented in the comprehensive Tables. The quantum chemical investigations performed using density functional theory (DFT) method have confirmed the stereochemical activity of the LP of Pb(II) atoms in the studied structures of lead(II) complexes with O-donor ligands.

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Nanoparticles are now more than ever being used to tailor materials function and performance in differentiating technologies because of their profound effect on thermo-physical, mechanical and optical properties. The most feasible way to disperse particles in a bulk material or control their packing at a substrate is through fluidization in a carrier, followed by solidification through solvent evaporation/drying/curing/sintering. Unfortunately processing particles as concentrated, fluidized suspensions into useful products remains an art largely because the effect of particle shape and volume fraction on fluidic properties and suspension stability remains unexplored in a regime where particle-particle interaction mechanics is prevalent. To achieve a stronger scientific understanding of the factors that control nanoparticle dispersion and rheology we have developed a multiscale modeling approach to bridge scales between atomistic and molecular-level forces active in dense nanoparticle suspensions. At the largest length scale, two 'coarse-grained' numerical techniques have been developed and implemented to provide for high-fidelity numerical simulations of the rheological response and dispersion characteristics typical in a processing flow. The first is a coupled Navier-Stokes/discrete element method in which the background solvent is treated by finite element methods. The second is a particle based method known as stochastic rotational dynamics. These two methods provide a new capability representing a 'bridge' between the molecular scale and the engineering scale, allowing the study of fluid-nanoparticle systems over a wide range of length and timescales as well as particle concentrations. To validate these new methodologies, multi-million atoms simulations explicitly including the solvent have been carried out. These simulations have been vital in establishing the necessary 'subgrid' models for accurate prediction at a larger scale and refining the two coarse-grained methodologies.

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Nanocrystalline and nanostructured materials offer unique microstructure-dependent properties that are superior to coarse-grained materials. These materials have been shown to have very high hardness, strength, and wear resistance. However, most current methods of producing nanostructured materials in weapons-relevant materials create powdered metal that must be consolidated into bulk form to be useful. Conventional consolidation methods are not appropriate due to the need to maintain the nanocrystalline structure. This research investigated new ways of creating nanocrystalline material, new methods of consolidating nanocrystalline material, and an analysis of these different methods of creation and consolidation to evaluate their applicability to mesoscale weapons applications where part features are often under 100 {micro}m wide and the material's microstructure must be very small to give homogeneous properties across the feature.

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We present a Bayesian approach for estimating transmission chains and rates in the Abakaliki smallpox epidemic of 1967. The epidemic affected 30 individuals in a community of 74; only the dates of appearance of symptoms were recorded. Our model assumes stochastic transmission of the infections over a social network. Distinct binomial random graphs model intra- and inter-compound social connections, while disease transmission over each link is treated as a Poisson process. Link probabilities and rate parameters are objects of inference. Dates of infection and recovery comprise the remaining unknowns. Distributions for smallpox incubation and recovery periods are obtained from historical data. Using Markov chain Monte Carlo, we explore the joint posterior distribution of the scalar parameters and provide an expected connectivity pattern for the social graph and infection pathway.

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Analyses were performed using MELCOR and RADTRAD to investigate main steam isolation valve (MSIV) leakage behavior under design basis accident (DBA) loss-of-coolant (LOCA) conditions that are presumed to have led to a significant core melt accident. Dose to the control room, site boundary and LPZ are examined using both approaches described in current regulatory guidelines as well as analyses based on best estimate source term and system response. At issue is the current practice of using containment airborne aerosol concentrations as a surrogate for the in-vessel aerosol concentration that exists in the near vicinity of the MSIVs. This study finds current practice using the AST-based containment aerosol concentrations for assessing MSIV leakage is non-conservative and conceptually in error. A methodology is proposed that scales the containment aerosol concentration to the expected vessel concentration in order to preserve the simplified use of the AST in assessing containment performance under assumed DBA conditions. This correction is required during the first two hours of the accident while the gap and early in-vessel source terms are present. It is general practice to assume that at {approx}2hrs, recovery actions to reflood the core will have been successful and that further core damage can be avoided. The analyses performed in this study determine that, after two hours, assuming vessel reflooding has taken place, the containment aerosol concentration can then conservatively be used as the effective source to the leaking MSIV's. Recommendations are provided concerning typical aerosol removal coefficients that can be used in the RADTRAD code to predict source attenuation in the steam lines, and on robust methods of predicting MSIV leakage flows based on measured MSIV leakage performance.

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At the Nevada Terawatt Facility we investigated the generation of a sheared plasma flow using conical wire arrays with an additional wire located on the axis of the pinch. The additional center wire generates axial current carrying plasma that serves as a target for the plasma accelerated from the outer wires, generating a sheared plasma flow which leads to the growth of the Kelvin-Helmholtz instability. These experiments were conducted on Zebra, a 2 TW pulse power device capable of delivering a 1 MA current in 100 ns. This paper will focus on the implosion dynamics that lead to shear flow and the development of the Kelvin Helmholtz instability.

There is strong interest in the detection and monitoring of bio-fouling. Bio-fouling problems are common in numerous water treatments systems, medical and dental apparatus and food processing equipment. Current bio-fouling control protocols are time consuming and costly. New early detection techniques to monitor bio-forming contaminates are means to enhanced efficiency. Understanding the unique dielectric properties of biofilm development, colony forming bacteria and nutrient background will provide a basis to the effectiveness of controlling or preventing biofilm growth. Dielectric spectroscopy measurements provide values of complex permittivity, {var_epsilon}*, of biofilm formation by applying a weak alternating electric field at various frequencies. The dielectric characteristic of the biofilm, {var_epsilon}{prime}, is the real component of {var_epsilon}* and measures the biofilm's unique ability to store energy. Graphically observed dependencies of {var_epsilon}{prime} to frequency indicate dielectric relaxation or dielectric dispersion behaviors that mark the particular stage of progression during the development of biofilms. In contrast, any frequency dependency of the imaginary component, {var_epsilon}{double_prime} the loss factor, is expressed as dielectric losses from the biofilm due to dipole relaxation. The tangent angle of these two component vectors is the ratio of the imaginary component to the real component, {var_epsilon}{double_prime}/{var_epsilon}{prime} and is referred to as the loss angle tangent (tan {delta}) or dielectric loss. Changes in tan {delta} are characteristic of changes in dielectric losses during various developmental stages of the films. Permittivity scans in the above figure are of biofilm growth from P. Fluorescens (10e7 CFU's at the start). Three trends are apparent from these scans, the first being a small drop in the imaginary permittivity over a 7 hours period, best seen in the Cole-Cole plot (a). The second trend is observed two hours after inoculation when the permittivity begins to increase slightly over the next 20 hours, best seen in the shift from 1000 Hz to 5000 Hz in tan {delta} at the high frequencies (c). Because of similar dielectric relaxation properties noted by the comparable size of the semicircles, plot (a), and the height of tan {delta}, plot (c), within the first 29 hours, cell activity levels did not appreciably change. The third trend is observed when the complex permittivity value drops by orders of magnitude between 29 hours and 37 hours, best seen in the log [E] plot (b), and in the drop of the dielectric loss, tan {delta}, to 0. This change in the dielectric properties in the bio environment is nearly independent of all frequencies (c) and dissimilar from the original condition when only bacteria and nutrient was present in the biofilm chambers. The semicircles in plot (a) for this period decreased below the resolution of the graph, implying a large difference in the dielectric behavior of the cells/biofilms consisting of low dielectric losses. We believe these large changes are related to the on-set of biofilms.

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In this paper we provide explanations to the complex growth phenomena of GaN heteroepitaxy on nonpolar orientations using the concept of kinetic Wulff plots (or v-plots). Quantitative mapping of kinetic Wulff plots in polar, semipolar, and nonpolar angles are achieved using a differential measurement technique from selective area growth. An accurate knowledge of the topography of kinetic Wulff plots serves as an important stepping stone toward model-based control of nonpolar GaN growth. Examples are illustrated to correlate growth dynamics based on the kinetic Wulff plots with commonly observed features, including anisotropic nucleation islands, highly striated surfaces, and pentagonal or triangular pits.

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We present the forensic analysis repository for malware (FARM), a system for automating malware analysis. FARM leverages existing dynamic and static analysis tools and is designed in a modular fashion to provide future extensibility. We present our motivations for designing the system and give an overview of the system architecture. We also present several common scenarios that detail uses for FARM as well as illustrate how automated malware analysis saves time. Finally, we discuss future development of this tool.

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The convergence rate of a new direct simulation Monte Carlo (DSMC) method, termed 'sophisticated DSMC', is investigated for one-dimensional Fourier flow. An argon-like hard-sphere gas at 273.15K and 266.644Pa is confined between two parallel, fully accommodating walls 1mm apart that have unequal temperatures. The simulations are performed using a one-dimensional implementation of the sophisticated DSMC algorithm. In harmony with previous work, the primary convergence metric studied is the ratio of the DSMC-calculated thermal conductivity to its corresponding infinite-approximation Chapman-Enskog theoretical value. As discretization errors are reduced, the sophisticated DSMC algorithm is shown to approach the theoretical values to high precision. The convergence behavior of sophisticated DSMC is compared to that of original DSMC. The convergence of the new algorithm in a three-dimensional implementation is also characterized. Implementations using transient adaptive sub-cells and virtual sub-cells are compared. The new algorithm is shown to significantly reduce the computational resources required for a DSMC simulation to achieve a particular level of accuracy, thus improving the efficiency of the method by a factor of 2.

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The combustion of 1-propanol and 2-propanol was studied in low-pressure, premixed flat flames using two independent molecular-beam mass spectrometry (MBMS) techniques. For each alcohol, a set of three flames with different stoichiometries was measured, providing an extensive data base with in total twelve conditions. Profiles of stable and intermediate species, including several radicals, were measured as a function of height above the burner. The major-species mole fraction profiles in the 1-propanol flames and the 2-propanol flames of corresponding stoichiometry are nearly identical, and only small quantitative variations in the intermediate species pool could be detected. Differences between flames of the isomeric fuels are most pronounced for oxygenated intermediates that can be formed directly from the fuel during the oxidation process. The analysis of the species pool in the set of flames was greatly facilitated by using two complementary MBMS techniques. One apparatus employs electron ionization (EI) and the other uses VUV light for single-photon ionization (VUV-PI). The photoionization technique offers a much higher energy resolution than electron ionization and as a consequence, near-threshold photoionization-efficiency measurements provide selective detection of individual isomers. The EI data are recorded with a higher mass resolution than the PI spectra, thus enabling separation of mass overlaps of species with similar ionization energies that may be difficult to distinguish in the photoionization data. The quantitative agreement between the EI- and PI-datasets is good. In addition, the information in the EI- and PI-datasets is complementary, aiding in the assessment of the quality of individual burner profiles. The species profiles are supplemented by flame temperature profiles. The considerable experimental efforts to unambiguously assign intermediate species and to provide reliable quantitative concentrations are thought to be valuable for improving the mechanisms for higher alcohol combustion.

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Two classical verification problems from shock hydrodynamics are adapted for verification in the context of ideal magnetohydrodynamics (MHD) by introducing strong transverse magnetic fields, and simulated using the finite element Lagrange-remap MHD code ALEGRA for purposes of rigorous code verification. The concern in these verification tests is that inconsistencies related to energy advection are inherent in Lagrange-remap formulations for MHD, such that conservation of the kinetic and magnetic components of the energy may not be maintained. Hence, total energy conservation may also not be maintained. MHD shock propagation may therefore not be treated consistently in Lagrange-remap schemes, as errors in energy conservation are known to result in unphysical shock wave speeds and post-shock states. That kinetic energy is not conserved in Lagrange-remap schemes is well known, and the correction of DeBar has been shown to eliminate the resulting errors. Here, the consequences of the failure to conserve magnetic energy are revealed using order verification in the two magnetized shock-hydrodynamics problems. Further, a magnetic analog to the DeBar correction is proposed and its accuracy evaluated using this verification testbed. Results indicate that only when the total energy is conserved, by implementing both the kinetic and magnetic components of the DeBar correction, can simulations in Lagrange-remap formulation capture MHD shock propagation accurately. Additional insight is provided by the verification results, regarding the implementation of the DeBar correction and the advection scheme.

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Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material's ability to selectively adsorb Xe and Kr atoms when present in trace amounts in atmospheric air samples. These preliminary results suggest that Cu-BTC may be an ideal candidate for the pre-concentration of noble gases from air samples. Additional simulations and experiments are needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.

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We describe the design, calibration, and measurements made with the neutron scatter camera. Neutron scatter camera design allows for the determination of the direction and energy of incident neutrons by measuring the position, recoil energy, and time-of-flight (TOF) between elastic scatters in two liquid scintillator cells. The detector response and sensitive energy range (0.5-10 MeV) has been determined by detailed calibrations using a {sup 252}Cf neutron source over its field of view (FOV). We present results from several recent deployments. In a laboratory study we detected a {sup 252}Cf neutron source at a stand off distance of 30 m. A hidden neutron source was detected inside a large ocean tanker. We measured the integral flux density, differential energy distribution and angular distribution of cosmic neutron background in the fission energy range 0.5-10 MeV at Alameda, CA (sea level), Livermore, CA (174 m), Albuquerque, NM (1615 m) and Fenton Hill, NM (2630 m). The neutron backgrounds are relatively low, and non-isotropic. The camera has been ruggedized, deployed to various locations and has performed various measurements successfully. Our results show fast neutron imaging could be a useful tool for the detection of special nuclear material (SNM).

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Aging effects in silicon electronics are a concern for systems with prolonged service lives that contain electronics not easily accessible for testing and replacement. Such effects are especially difficult to assess for components that must be exposed to, and function in, transient radiation environments. A methodology has been developed that utilizes electrical parametric and non-destructive laser testing techniques, charge collection microscopy, and controlled-environment storage to permit periodic reassessment of the state of health of such electronics. The use of a scanned, focused laser, charge collection microscopy technique, developed to detect the onset of change and then track these changes in charge collection efficiency with micron resolution, will be described. These results are then used to direct subsequent failure analyses using high-sensitivity, high spatial resolution materials analysis techniques, (such as Time-of-Flight SIMS), in order to identify the underlying material driver of the aging. It will be shown how the results of this methodology are used to create finite-element, charge transport, device models of age-affected devices, and how the time-dependence of the underlying material change is incorporated into the device aging model, so as to predict the future rate, and end-state, of the identified device aging process. Lastly the model is validated using wavelength-dependent charge collection microscopy measurements of the device's response.

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Sandia National Laboratories is leveraging the extensive CMOS, MEMS, compound semiconductor, and nanotechnology fabrication and test resources at Sandia National Laboratories to explore new science and technology in photonic crystals, plasmonics, metamaterials, and silicon photonics.

There is significant interest in forming quantum bits (qubits) out of single electron devices for quantum information processing (QIP). Information can be encoded using properties like charge or spin. Spin is appealing because it is less strongly coupled to the solid-state environment so it is believed that the quantum state can better be preserved over longer times (i.e., that is longer decoherence times may be achieved). Long spin decoherence times would allow more complex qubit operations to be completed with higher accuracy. Recently spin qubits were demonstrated by several groups using electrostatically gated modulation doped GaAs double quantum dots (DQD) [1], which represented a significant breakthrough in the solid-state field. Although no Si spin qubit has been demonstrated to date, work on Si and SiGe based spin qubits is motivated by the observation that spin decoherence times can be significantly longer than in GaAs. Spin decoherence times in GaAs are in part limited by the random spectral diffusion of the non-zero nuclear spins of the Ga and As that couple to the electron spin through the hyperfine interaction. This effect can be greatly suppressed by using a semiconductor matrix with a near zero nuclear spin background. Near zero nuclear spin backgrounds can be engineered using Si by growing {sup 28}Si enriched epitaxy. In this talk, we will present fabrication details and electrical transport results of an accumulation mode double top gated Si metal insulator semiconductor (MIS) nanostructure, Fig 1 (a) & (b). We will describe how this single electron device structure represent a path towards forming a Si based spin qubit similar in design as that demonstrated in GaAs. Potential advantages of this novel qubit structure relative to previous approaches include the combination of: no doping (i.e., not modulation doped); variable two-dimensional electron gas (2DEG) density; CMOS compatible processes; and relatively small vertical length scales to achieve smaller dots. A primary concern in this structure is defects at the insulator-silicon interface. The Sandia National Laboratories 0.35 {micro}m fab line was used for critical processing steps including formation of the gate oxide to examine the utility of a standard CMOS quality oxide silicon interface for the purpose of fabricating Si qubits. Large area metal oxide silicon (MOS) structures showed a peak mobility of 15,000 cm{sup 2}/V-s at electron densities of {approx}1 x 10{sup 12} cm{sup -2} for an oxide thickness of 10 nm. Defect density measured using standard C-V techniques was found to be greater with decreasing oxide thickness suggesting a device design trade-off between oxide thickness and quantum dot size. The quantum dot structure is completed using electron beam lithography and poly-silicon etch to form the depletion gates, Fig 1 (a). The accumulation gate is added by introducing a second insulating Al{sub 2}O{sub 3} layer, deposited by atomic layer deposition, followed by an Al top gate deposition, Fig. 1 (b). Initial single electron transistor devices using SiO{sub 2} show significant disorder in structures with relatively large critical dimensions of the order of 200-300 nm, Fig 2. This is not uncommon for large silicon structures and has been cited in the literature [2]. Although smaller structures will likely minimize the effect of disorder and well controlled small Si SETs have been demonstrated [3], the design constraints presented by disorder combined with long term concerns about effects of defects on spin decoherence time (e.g., paramagnetic centers) motivates pursuit of a 2nd generation structure that uses a compound semiconductor approach, an epitaxial SiGe barrier as shown in Fig. 2 (c). SiGe may be used as an electron barrier when combined with tensilely strained Si. The introduction of strained-Si into the double top gated device structure, however, represents additional fabrication challenges. Thermal budget is potentially constrained due to concerns related to strain relaxation. Fabrication details related to the introduction of strained silicon on insulator and SiGe barrier formation into the Sandia National Laboratories 0.35 {micro}m fab line will also be presented.

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This report summarizes the functional, model validation, and technology readiness testing of the Sandia MEMS Passive Shock Sensor in FY08. Functional testing of a large number of revision 4 parts showed robust and consistent performance. Model validation testing helped tune the models to match data well and identified several areas for future investigation related to high frequency sensitivity and thermal effects. Finally, technology readiness testing demonstrated the integrated elements of the sensor under realistic environments.

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Rotational relaxation functions of the end-to-end vector of short, freely jointed and freely rotating chains were determined from molecular dynamics simulations. The associated response functions were obtained from the one-sided Fourier transform of the relaxation functions. The Cole-Davidson function was used to fit the response functions with extensive use being made of Cole-Cole plots in the fitting procedure. For the systems studied, the Cole-Davidson function provided remarkably accurate fits [as compared to the transform of the Kohlrausch-Williams-Watts (KWW) function]. The only appreciable deviations from the simulation results were in the high frequency limit and were due to ballistic or free rotation effects. The accuracy of the Cole-Davidson function appears to be the result of the transition in the time domain from stretched exponential behavior at intermediate time to single exponential behavior at long time. Such a transition can be explained in terms of a distribution of relaxation times with a well-defined longest relaxation time. Since the Cole-Davidson distribution has a sharp cutoff in relaxation time (while the KWW function does not), it makes sense that the Cole-Davidson would provide a better frequency-domain description of the associated response function than the KWW function does.

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Link analysis typically focuses on a single type of connection, e.g., two journal papers are linked because they are written by the same author. However, often we want to analyze data that has multiple linkages between objects, e.g., two papers may have the same keywords and one may cite the other. The goal of this paper is to show that multilinear algebra provides a tool for multilink analysis. We analyze five years of publication data from journals published by the Society for Industrial and Applied Mathematics. We explore how papers can be grouped in the context of multiple link types using a tensor to represent all the links between them. A PARAFAC decomposition on the resulting tensor yields information similar to the SVD decomposition of a standard adjacency matrix. We show how the PARAFAC decomposition can be used to understand the structure of the document space and define paper-paper similarities based on multiple linkages. Examples are presented where the decomposed tensor data is used to find papers similar to a body of work (e.g., related by topic or similar to a particular author's papers), find related authors using linkages other than explicit co-authorship or citations, distinguish between papers written by different authors with the same name, and predict the journal in which a paper was published.

The Sandia Laboratories Advanced Radiographic Technologies Department, in collaboration with the United Kingdom Atomic Weapons Establishment, has been conducting research into the development of the Self-Magnetic-Pinched diode as an x-ray source suitable for flash radiographic experiments. We have demonstrated that this source is capable of meeting and exceeding the initial requirements of 250 rads (measured at one meter) with a 2.75 mm source spot-size. Recent experiments conducted on the RITS-6 accelerator have demonstrated the ability of this diode to meet intermediate requirements with a sub 3 mm source spot size and a dose in excess of 400 rads at one meter.

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A heteroleptic titanium metal alkoxide (OPy){sub 2}Ti(4MP){sub 2}, where OPy = NC{sub 5}H{sub 4}(CH{sub 2}O)-2 and 4MP = OC{sub 6}H{sub 4}(SH)-4, was investigated as a candidate precursor for the solution-based (sol-gel) synthesis of titanium oxide via the photoactivation of intermolecular linking reactions (e.g., hydrolysis/condensation). The evolution of the electronic structure of the solution-based molecule arising from conventional (dark) chemical reaction kinetics was compared with that of samples exposed to ultraviolet (UV) radiation at wavelengths of {lambda} = 337.1 nm and 405 nm using UV-visible absorption spectroscopy. Photoinduced changes in the spectra were examined as a function of both the incident wavelength of exposure and the total fluence. Experimental results confirm the UV-induced modification of spectral absorption features, attributed to ligand-localized and charge transfer transitions accompanied by structural changes associated with hydrolysis and condensation. The photoenhancement of reaction kinetics in these processes was confirmed by the increased modification of the absorption features in the solution spectra, which saturated more rapidly under UV-illumination than under dark conditions. Similar saturation behaviors were observed for both the 337.1 nm and the 405 nm incident wavelengths with the same total deposited energy density indicating a relative insensitivity of the photoinduced response to excitation energy for the wavelengths and fluences studied.

Standoff neutron detection technology has advanced in recent years, primarily for counterterrorism applications. Sandia National Laboratories has developed the Neutron Scatter Camera -- a fast neutron imaging system using liquid scintillator with potential applications in long range neutron detection. This talk will explore the pros, cons and practical uses of the Neutron Scatter Camera versus more traditional neutron detectors such as He-3 proportional counters. Several applications for neutron detection and imaging will be explored. We will perform predictive calculations of the response of the Neutron Scatter Camera and traditional He-3 detectors. The applications range from counterterrorism to arms control to safeguards. We will discuss future evolution of the scatter camera to enhance long range detection.

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Many systems involving chemical reactions between small numbers of molecules exhibit inherent stochastic variability. Such stochastic reaction networks are at the heart of processes such as gene transcription, cell signaling or surface catalytic reactions, which are critical to bioenergy, biomedical, and electrical storage applications. The underlying molecular reactions are commonly modeled with chemical master equations (CMEs), representing jump Markov processes, or stochastic differential equations (SDEs), rather than ordinary differential equations (ODEs). As such reaction networks are often inferred from noisy experimental data, it is not uncommon to encounter large parametric uncertainties in these systems. Further, a wide range of time scales introduces the need for reduced order representations. Despite the availability of mature tools for uncertainty/sensitivity analysis and reduced order modeling in deterministic systems, there is a lack of robust algorithms for such analyses in stochastic systems. In this talk, we present advances in algorithms for predictability and reduced order representations for stochastic reaction networks and apply them to bistable systems of biochemical interest. To study the predictability of a stochastic reaction network in the presence of both parametric uncertainty and intrinsic variability, an algorithm was developed to represent the system state with a spectral polynomial chaos (PC) expansion in the stochastic space representing parametric uncertainty and intrinsic variability. Rather than relying on a non-intrusive collocation-based Galerkin projection [1], this PC expansion is obtained using Bayesian inference, which is ideally suited to handle noisy systems through its probabilistic formulation. To accommodate state variables with multimodal distributions, an adaptive multiresolution representation is used [2]. As the PC expansion directly relates the state variables to the uncertain parameters, the formulation lends itself readily to sensitivity analysis. Reduced order modeling in the time dimension is accomplished using a Karhunen-Loeve (KL) decomposition of the stochastic process in terms of the eigenmodes of its covariance matrix. Subsequently, a Rosenblatt transformation relates the random variables in the KL decomposition to a set of independent random variables, allowing the representation of the system state with a PC expansion in those independent random variables. An adaptive clustering method is used to handle multimodal distributions efficiently, and is well suited for high-dimensional spaces. The spectral representation of the stochastic reaction networks makes these systems more amenable to analysis, enabling a detailed understanding of their functionality, and robustness under experimental data uncertainty and inherent variability.

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In recent papers the authors discussed the advantages of forming spotlight-mode SAR imagery from phase history data via a technique that is rooted in the principles of phased-array beamforming, which is closely related to back-projection. The application of a traditional autofocus algorithm, such as Phase Gradient Autofocus (PGA), requires some care in this situation. Specifically, a stated advantage of beamforming is that it easily allows for reconstruction of the SAR image onto an arbitrary imaging grid. One very useful grid, for example, is a Cartesian grid in the ground plane. Autofocus via PGA for such an image, however, cannot be performed in a straightforward manner, because in PGA a Fourier transform relationship is required between the image domain and the range-compressed phase history, and this is not the case for such an imaging grid. In this paper we propose a strategy for performing autofocus in this situation, and discuss its limitations. We demonstrate the algorithm on synthetic phase errors applied to real SAR imagery.

We report the observation of an even-denominator fractional quantum Hall state at {nu}=1/4 in a high quality, wide GaAs quantum well. The sample has a quantum well width of 50 nm and an electron density of n{sub e}=2.55 x 10{sup 11} cm{sup -2}. We have performed transport measurements at T{approx}35 mK in magnetic fields up to 45 T. When the sample is perpendicular to the applied magnetic field, the diagonal resistance displays a kink at {nu}=1/4. Upon tilting the sample to an angle of {theta}=20.3{sup o} a clear fractional quantum Hall state emerges at {nu}=1/4 with a plateau in the Hall resistance and a strong minimum in the diagonal resistance.

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The parent document and cornerstone of the Z136 series of laser safety standards, the revised ANSI Z136.1 (2007) provides guidance for the safe use of lasers and laser systems by defining control measures for each of the four laser classes. As a result of advances in laser devices and applications, new guidelines have been incorporated into this 2007 revision. The new revision should be obtained by all laser end users and is a must for users of class 3B and 4 lasers as it renders all previous editions obsolete. Since the ANSI Z136.1 standard is the foundation of laser safety programs for industrial, military, medical, and educational applications nationwide, revisions to the previous version can and will affect the training and practice of laser safety in these environments. Changes to the previous version include the addition of new laser hazard classification definitions, new requirements for refresher training, and changes to medical surveillance requirements. The ANSI Z136.1 (2007) standard provides an updated and thorough set of guidelines for implementing a safe laser program. In addition to these changes, the standard covers laser safety program provisions including the duties and responsibilities of the LSO, non-beam hazards, administrative/engineering control measures, definitions, optical density, nominal hazard zone (NHZ), MPEs, accessible emission limit (AEL), bioeffects, standard operating procedures (SOPs), and example calculations.

This project is aimed to gain added durability by supporting ripening-resistant dendritic platinum and/or platinum-based alloy nanostructures on carbon. We have developed a new synthetic approach suitable for directly supporting dendritic nanostructures on VXC-72 carbon black (CB), single-walled carbon nanotubes (SWCNTs), and multi-walled carbon nanotubes (MWCNTs). The key of the synthesis is to creating a unique supporting/confining reaction environment by incorporating carbon within lipid bilayer relying on a hydrophobic-hydrophobic interaction. In order to realize size uniformity control over the supported dendritic nanostructures, a fast photocatalytic seeding method based on tin(IV) porphyrins (SnP) developed at Sandia was applied to the synthesis by using SnP-containing liposomes under tungsten light irradiation. For concept approval, one created dendritic platinum nanostructure supported on CB was fabricated into membrane electrode assemblies (MEAs) for durability examination via potential cycling. It appears that carbon supporting is essentially beneficial to an enhanced durability according to our preliminary results.

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Factor analysis has proven an effective approach for distilling high dimensional spectral-image data into a limited number of components that describe the spatial and spectral characteristics of the imaged sample. Principal Component Analysis (PCA) is the most commonly used factor analysis tool; however, PCA constrains both the spectral and abundance factors to be orthogonal, and forces the components to serially maximize the variance that each accounts for. Neither constraint has any basis in physical reality; thus, principal components are abstract and not easily interpreted. The mathematical properties of PCA scores and loadings also differ subtly, which has implications for how they can be used in abstract factor 'rotation' procedures such as Varimax. The Singular Value Decomposition (SVD) is a mathematical technique that is frequently used to compute PCA. In this talk, we will argue that SVD itself provides a more flexible framework for spectral image analysis since spatial-domain and spectral-domain singular vectors are treated in a symmetrical fashion. We will also show that applying an abstract rotation in our choice of either the spatial or spectral domain relaxes the orthogonality requirement in the complementary domain. For instance, samples are often approximately orthogonal in a spatial sense, that is, they consist of relatively discrete chemical phases. In such cases, rotating the singular vectors in a way designed to maximize the simplicity of the spatial representation yields physically acceptable and readily interpretable estimates of the pure-component spectra. This talk will demonstrate that this approach can achieve excellent results for difficult-to-analyze data sets obtained by a variety of spectroscopic imaging techniques.

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The rate coefficient for the self-reaction of vinyl radicals has been measured by two independent methods. The rate constant as a function of temperature at 20 Torr has been determined by a laser-photolysis/laser absorption technique. Vinyl iodide is photolyzed at 266 nm, and both the vinyl radical and the iodine atom photolysis products are monitored by laser absorption. The vinyl radical concentration is derived from the initial iodine atom concentration, which is determined by using the known absorption cross section of the iodine atomic transition to relate the observed absorption to concentration. The measured rate constant for the self-reaction at room temperature is approximately a factor of 2 lower than literature recommendations. The reaction displays a slightly negative temperature dependence, which can be represented by a negative activation energy, (E{sub a}/R) = -400 K. The laser absorption results are supported by independent experiments at 298 K and 4 Torr using time-resolved synchrotron-photoionization mass-spectrometric detection of the products of divinyl ketone and methyl vinyl ketone photolysis. The photoionization mass spectrometry experiments additionally show that methyl + propargyl are formed in the vinyl radical self-reaction, with an estimated branching fraction of 0.5 at 298 K and 4 Torr.

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We describe an assembly of detectors that quantifies the background radiation present at potential above ground antineutrino detector development and deployment sites. Antineutrino detectors show great promise for safeguard applications in directly detecting the total fission rate as well as the change in fissile content of nuclear power reactors. One major technical challenge that this safeguard application must overcome is the ability to distinguish signals from antineutrinos originating in the reactor core from noise due to background radiation created by terrestrial and cosmogenic sources. To date, existing detectors increase their ability to distinguish antineutrino signals by being surrounded with significant shielding and being placed underground. For the safeguard's agency, this is less than optimal, increasing the overall size and limiting the placement of this system. For antineutrino monitoring to be a widely deployable solution, we must understand the backgrounds found above ground at nuclear power plants that can mimic the antineutrino signal so that these backgrounds can be easily identified, separated, and subtracted rather than shielded. The design, construction, calibration, and results from the deployment of these background detectors at a variety of sites will be presented.

Tensor decompositions (e.g., higher-order analogues of matrix decompositions) are powerful tools for data analysis. In particular, the CANDECOMP/PARAFAC (CP) model has proved useful in many applications such chemometrics, signal processing, and web analysis; see for details. The problem of computing the CP decomposition is typically solved using an alternating least squares (ALS) approach. We discuss the use of optimization-based algorithms for CP, including how to efficiently compute the derivatives necessary for the optimization methods. Numerical studies highlight the positive features of our CPOPT algorithms, as compared with ALS and Gauss-Newton approaches.

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Increasing demands on the complexity of scientific models coupled with increasing demands for their scalability are placing programming models on equal footing with the numerical methods they implement in terms of significance. A recurring theme across several major scientific software development projects involves defining abstract data types (ADTs) that closely mimic mathematical abstractions such as scalar, vector, and tensor fields. In languages that support user-defined operators and/or overloading of intrinsic operators, coupling ADTs with a set of algebraic and/or integro-differential operators results in an ADT calculus. This talk will analyze ADT calculus using three tool sets: object-oriented design metrics, computational complexity theory, and information theory. It will be demonstrated that ADT calculus leads to highly cohesive, loosely coupled abstractions with code-size-invariant data dependencies and minimal information entropy. The talk will also discuss how these results relate to software flexibility and robustness.

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A Laboratory-Directed Research and Development project was initiated in 2005 to investigate Human Performance Modeling in a System of Systems analytic environment. SAND2006-6569 and SAND2006-7911 document interim results from this effort; this report documents the final results. The problem is difficult because of the number of humans involved in a System of Systems environment and the generally poorly defined nature of the tasks that each human must perform. A two-pronged strategy was followed: one prong was to develop human models using a probability-based method similar to that first developed for relatively well-understood probability based performance modeling; another prong was to investigate more state-of-art human cognition models. The probability-based modeling resulted in a comprehensive addition of human-modeling capability to the existing SoSAT computer program. The cognitive modeling resulted in an increased understanding of what is necessary to incorporate cognition-based models to a System of Systems analytic environment.

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The authors have developed a treatment process to improve the etch resistance of an electron beam lithography resist (ZEP 520A) to allow direct pattern transfer from the resist into a hard mask using plasma etching without a metal lift-off process. When heated to 90 C and exposed for 17 min to a dose of approximately 8 mW/cm{sup 2} at 248 nm, changes occur in the resist that are observable using infrared spectroscopy. These changes increase the etch resistance of ZEP 520A to a CF{sub 4}/O{sub 2} plasma. This article will document the observed changes in the improved etch resistance of the ZEP 520A electron beam resist.

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This project uses advanced ceramic processes to fabricate large, optical-quality, polycrystalline lanthanum halide scintillators to replace small single crystals produced by the conventional Bridgman growth method. The new approach not only removes the size constraint imposed by the growth method, but also offers the potential advantages of both reducing manufacturing cost and increasing production rate. The project goal is to fabricate dense lanthanum halide ceramics with a preferred crystal orientation by applying texture engineering and solid-state conversion to reduce the thermal mechanical stress in the ceramic and minimize scintillation light scattering at grain boundaries. Ultimately, this method could deliver the sought-after high sensitivity and <3% energy resolution at 662 keV of lanthanum halide scintillators and unleash their full potential for advanced gamma ray detection, enabling rapid identification of radioactive materials in a variety of practical applications. This report documents processing details from powder synthesis, seed particle growth, to final densification and texture development of cerium doped lanthanum bromide (LaBr{sub 3}:Ce{sup +3}) ceramics. This investigation demonstrated that: (1) A rapid, flexible, cost efficient synthesis method of anhydrous lanthanum halides and their solid solutions was developed. Several batches of ultrafine LaBr{sub 3}:Ce{sup +3} powder, free of oxyhalide, were produced by a rigorously controlled process. (2) Micron size ({approx} 5 {micro}m), platelet shape LaBr{sub 3} seed particles of high purity can be synthesized by a vapor phase transport process. (3) High aspect-ratio seed particles can be effectively aligned in the shear direction in the ceramic matrix, using a rotational shear-forming process. (4) Small size, highly translucent LaBr{sub 3} (0.25-inch diameter, 0.08-inch thick) samples were successfully fabricated by the equal channel angular consolidation process. (5) Large size, high density, translucent LaBr{sub 3} ceramics samples (3-inch diameter, > 1/8-inch thick) were fabricated by hot pressing, demonstrating the superior manufacturability of the ceramic approach over single crystal growth methods in terms of size capability and cost. (6) Despite all these advances, evidence has shown that LaBr{sub 3} is thermally unstable at temperatures required for the densification process. This is particularly true for material near the surface where lattice defects and color centers can be created as bromine becomes volatile at high temperatures. Consequently, after densification these samples made using chemically prepared ultrafine powders turned black. An additional thermal treatment in a flowing bromine condition proved able to reduce the darkness of the surface layer for these densified samples. These observations demonstrated that although finer ceramic powders are desirable for densification due to a stronger driving force from their large surface areas, the same desirable factor can lead to lattice defects and color centers when these powders are densified at higher temperatures where material near the surface becomes thermally unstable.

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There is a need to generate magnetic fields both above and below 1 megagauss (100 T) with compact generators for laser-plasma experiments in the Beamlet and Petawatt test chambers for focused research on fundamental properties of high energy density magnetic plasmas. Some of the important topics that could be addressed with such a capability are magnetic field diffusion, particle confinement, plasma instabilities, spectroscopic diagnostic development, material properties, flux compression, and alternate confinement schemes, all of which could directly support experiments on Z. This report summarizes a two-month study to develop preliminary designs of magnetic field generators for three design regimes. These are, (1) a design for a relatively low-field (10 to 50 T), compact generator for modest volumes (1 to 10 cm3), (2) a high-field (50 to 200 T) design for smaller volumes (10 to 100 mm3), and (3) an extreme field (greater than 600 T) design that uses flux compression. These designs rely on existing Sandia pulsed-power expertise and equipment, and address issues of magnetic field scaling with capacitor bank design and field inductance, vacuum interface, and trade-offs between inductance and coil designs.

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Erbium dihydride Er(H,D,T){sub 2} is a fluorite structure rare-earth dihydride useful for the storage of hydrogen isotopes in the solid state. However, thermodynamic predictions indicate that erbium oxide formation will proceed readily during processing, which may detrimentally contaminate Er(H,D,T){sub 2} films. In this work, transmission electron microscopy (TEM) techniques including energy-dispersive x-ray spectroscopy, energy-filtered TEM, selected area electron diffraction, and high-resolution TEM are used to examine the manifestation of oxygen contamination in ErD{sub 2} thin films. An oxide layer {approx}30-130 nm thick was found on top of the underlying ErD{sub 2} film, and showed a cube-on-cube epitaxial orientation to the underlying ErD{sub 2}. Electron diffraction confirmed the oxide layer to be Er{sub 2}O{sub 3}. While the majority of the film was observed to have the expected fluorite structure for ErD{sub 2}, secondary diffraction spots suggested the possibility of either nanoscale oxide inclusions or hydrogen ordering. In situ heating experiments combined with electron diffraction ruled out the possibility of hydrogen ordering, so epitaxial oxide nanoinclusions within the ErD{sub 2} matrix are hypothesized. TEM techniques were applied to examine this oxide nanoinclusion hypothesis.

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The objective of the experimental effort is to provide a model particle system that will enable modeling of the macroscopic rheology from the interfacial and environmental structure of the particles and solvent or melt as functions of applied shear and volume fraction of the solid particles. This chapter describes the choice of the model particle system, methods for synthesis and characterization, and results from characterization of colloidal dispersion, particle film formation, and the shear and oscillatory rheology in the system. Surface characterization of the grafted PDMS interface, dispersion characterization of the colloids, and rheological characterization of the dispersions as a function of volume fraction were conducted.

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In the title compound, C{sub 27}H{sub 17}N{sub 3}O{sub 4}, the azo group displays a trans conformation and the dihedral angles between the central benzene ring and the pendant anthracene and nitrobenzene rings are 82.94 (7) and 7.30 (9){sup o}, respectively. In the crystal structure, weak C-H...O hydrogen bonds, likely associated with a dipole moment present on the molecule, help to consolidate the packing.

This one-year exploratory LDRD aims to provide fundamental understanding of the mechanism of CO₂ scrubbing platforms that will reduce green house gas emission and mitigate the effect of climate change. The project builds on the team member's expertise developed in previous LDRD projects to study the capture or preferential retention of CO₂ in nanoporous membranes and on metal oxide surfaces. We apply Density Functional Theory and ab initio molecular dynamics techniques to model the binding of CO₂ on MgO and CaO (100) surfaces and inside water-filled, amine group functionalized silica nanopores. The results elucidate the mechanisms of CO₂ trapping and clarify some confusion in the literature. Our work identifies key future calculations that will have the greatest impact on CO₂ capture technologies, and provides guidance to science-based design of platforms that can separate the green house gas CO₂ from power plant exhaust or even from the atmosphere. Experimentally, we modify commercial MFI zeolite membranes and find that they preferentially transmit H₂ over CO₂ by a factor of 34. Since zeolite has potential catalytic capability to crack hydrocarbons into CO₂ and H₂, this finding paves the way for zeolite membranes that can convert biofuel into H₂ and separate the products all in one step.

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The primary function of the Gamma Detector Response and Analysis Software (GADRAS) is the solution of inverse radiation transport problems, by which the configuration of an unknown radiation source is inferred from one or more measured radiation signatures. GADRAS was originally developed for the analysis of gamma spectrometry measurements. During fiscal years 2007 and 2008, GADRAS was augmented to implement the simultaneous analysis of neutron multiplicity measurements. This report describes the radiation transport methods developed to implement this new capability. This work was performed at the direction of the National Nuclear Security Administration's Office of Nonproliferation Research and Development. It was executed as an element of the Proliferation Detection Program's Simulation, Algorithm, and Modeling element.

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We report on the work done in the late-start LDRD Using Emulation and Simulation to Understand the Large-Scale Behavior of the Internet. We describe the creation of a research platform that emulates many thousands of machines to be used for the study of large-scale inter-net behavior. We describe a proof-of-concept simple attack we performed in this environment. We describe the successful capture of a Storm bot and, from the study of the bot and further literature search, establish large-scale aspects we seek to understand via emulation of Storm on our research platform in possible follow-on work. Finally, we discuss possible future work.

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Intensified charge-coupled devices (ICCDs) are used extensively in many scientific and engineering environments to image weak or temporally short optical events. To optimize the quantum efficiency of light collection, many of these devices are chosen to have characteristic intensifier gate times that are relatively slow, on the order of tens of nanoseconds. For many measurements associated with nanosecond laser sources, such as scattering-based diagnostics and most laser-induced fluorescence applications, the signals rise and decay sufficiently fast during and after the laser pulse that the intensifier gate may be set to close after the cessation of the signal and still effectively reject interferences associated with longer time scales. However, the relatively long time scale and complex temporal response of laser-induced incandescence (LII) of nanometer-sized particles (such as soot) offer a difficult challenge to the use of slow-gating ICCDs for quantitative measurements. In this paper, ultraviolet Rayleigh scattering imaging is used to quantify the irising effect of a slow-gating scientific ICCD camera, and an analysis is conducted of LII image data collected with this camera as a function of intensifier gate width. The results demonstrate that relatively prompt LII detection, generally desirable to minimize the influences of particle size and local gas pressure and temperature on measurements of the soot volume fraction, is strongly influenced by the irising effect of slow-gating ICCDs.

Using a two-step method of plasma and wet chemical etching, we demonstrate smooth, vertical facets for use in Al{sub x} Ga{sub 1-x} N-based deep-ultraviolet laser-diode heterostructures where x = 0 to 0.5. Optimization of plasma-etching conditions included increasing both temperature and radiofrequency (RF) power to achieve a facet angle of 5 deg from vertical. Subsequent etching in AZ400K developer was investigated to reduce the facet surface roughness and improve facet verticality. The resulting combined processes produced improved facet sidewalls with an average angle of 0.7 deg from vertical and less than 2-nm root-mean-square (RMS) roughness, yielding an estimated reflectivity greater than 95% of that of a perfectly smooth and vertical facet.

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The OH concentration in the Cl-initiated oxidation of cyclohexane has been measured between 6.5-20.3 bar and in the 586-828 K temperature range by a pulsed-laser photolytic initiation--laser-induced fluorescence method. The experimental OH profiles are modeled by using a master-equation-based kinetic model as well as a comprehensive literature mechanism. Below 700 K OH formation takes place on two distinct time-scales, one on the order of microseconds and the other over milliseconds. Detailed modeling demonstrates that formally direct chemical activation pathways are responsible for the OH formation on short timescales. These results establish that formally direct pathways are surprisingly important even for relatively large molecules at the pressures of practical combustors. It is also shown that remaining discrepancies between model and experiment are attributable to low-temperature chain branching from the addition of the second oxygen to hydroperoxycyclohexyl radicals.

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The reported theoretical 'average binding of 0.20 eV per C atom, relative to a free graphene sheet and a clean metal slab' was an artifact of faulty evaluation of the energy of the free graphene sheet. Escaping our notice, the error occurred in the electron-density update algorithm, where two of six nearly degenerate eigenvectors were dropped [1]. With the error corrected, the computed binding energy of the graphene layer to Ir(111), is much smaller, just 0.18 eV per moire unit cell, or 0.9 meV per C atom. With a finer, 3 x 3 sample of the 10 x 10 graphene supercell's surface Brillouin zone, it increases to 2 meV/C atom. The cost of having to stretch the graphene sheet by {approx}0.3 linear percent to make it epitaxial on an underlying 9 x 9 Ir(111) supercell is incorporated in these values.

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We present a nanoscale color detector based on a single-walled carbon nanotube functionalized with azobenzene chromophores, where the chromophores serve as photoabsorbers and the nanotube as the electronic read-out. By synthesizing chromophores with specific absorption windows in the visible spectrum and anchoring them to the nanotube surface, we demonstrate the controlled detection of visible light of low intensity in narrow ranges of wavelengths. Our measurements suggest that upon photoabsorption, the chromophores isomerize from the ground state trans configuration to the excited state cis configuration, accompanied by a large change in dipole moment, changing the electrostatic environment of the nanotube. All-electron ab initio calculations are used to study the chromophore-nanotube hybrids and show that the chromophores bind strongly to the nanotubes without disturbing the electronic structure of either species. Calculated values of the dipole moments support the notion of dipole changes as the optical detection mechanism.

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This paper presents a new methodology for analyzing complex networks in which the network of interest is first abstracted to a much simpler (but equivalent) representation, the required analysis is performed using the abstraction, and analytic conclusions are then mapped back to the original network and interpreted there. We begin by identifying a broad and important class of complex networks which admit abstractions that are simultaneously dramatically simplifying and property preserving we call these aggressive abstractions -- and which can therefore be analyzed using the proposed approach. We then introduce and develop two forms of aggressive abstraction: 1.) finite state abstraction, in which dynamical networks with uncountable state spaces are modeled using finite state systems, and 2.) onedimensional abstraction, whereby high dimensional network dynamics are captured in a meaningful way using a single scalar variable. In each case, the property preserving nature of the abstraction process is rigorously established and efficient algorithms are presented for computing the abstraction. The considerable potential of the proposed approach to complex networks analysis is illustrated through case studies involving vulnerability analysis of technological networks and predictive analysis for social processes.

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Tonopah Test Range (TTR) in Nevada and Kauai Test Facility (KTF) in Hawaii are government-owned, contractor-operated facilities operated by Sandia Corporation (Sandia), a wholly owned subsidiary of Lockheed Martin Corporation. The U.S. Department of Energy (DOE)/National Nuclear Security Administration (NNSA), through the Sandia Site Offi ce (SSO), in Albuquerque, NM, administers the contract and oversees contractor operations at TTR and KTF. Sandia manages and conducts operations at TTR in support of the DOE/NNSA’s Weapons Ordnance Program and has operated the site since 1957. Washington Group International subcontracts to Sandia in administering most of the environmental programs at TTR. Sandia operates KTF as a rocket preparation launching and tracking facility. This Annual Site Environmental Report (ASER) summarizes data and the compliance status of the environmental protection and monitoring program at TTR and KTF through Calendar Year (CY) 2007. The compliance status of environmental regulations applicable at these sites include state and federal regulations governing air emissions, wastewater effluent, waste management, terrestrial surveillance, and Environmental Restoration (ER) cleanup activities. Sandia is responsible only for those environmental program activities related to its operations. The DOE/NNSA/Nevada Site Offi ce (NSO) retains responsibility for the cleanup and management of ER TTR sites. Currently, there are no ER Sites at KTF. Environmental monitoring and surveillance programs are required by DOE Order 450.1, Environmental Protection Program (DOE 2007a) and DOE Manual 231.1-1A, Environment, Safety, and Health Reporting Manual (DOE 2007).

This report summarizes the measurements and model predictions for a series of tests supported by the U.S. Department of Energy that were performed using the recently constructed Sandia Brayton Loop (SBL-30). From the test results we have developed steady-state power operating curves, controls methodologies, and transient data for normal and off-normal behavior, such as loss of load events, and for decay heat removal conditions after shutdown. These tests and models show that because the turbomachinery operates off of the temperature difference (between the heat source and the heat sink), that the turbomachinery can continue to operate (off of sensible heat) for long periods of time without auxiliary power. For our test hardware, operations up to one hour have been observed. This effect can provide significant operations and safety benefits for nuclear reactors that are coupled to a Brayton cycles because the operating turbomachinery continues to provide cooling to the reactor. These capabilities mean that the decay-heat removal can be accommodated by properly managing the electrical power produced by the generator/alternator. In some conditions, it may even be possible to produce sufficient power to continue operating auxiliary systems including the waste heat circulatory system. In addition, the Brayton plant impacts the consequences of off-normal and accident events including loss of load and loss of on-site power. We have observed that for a loss of load or a loss of on-site power event, with a reactor scram, the transient consists initially of a turbomachinery speed increase to a new stable operating point. Because the turbomachinery is still spinning, the reactor is still being cooled provided the ultimate heat sink remains available. These highly desirable operational characteristics were observed in the Sandia Brayton loop. This type of behavior is also predicted by our models. Ultimately, these results provide the designers the opportunity to design gas cooled reactor Brayton plants such that the system is inherently capable of dealing with a variety of off-normal and accident conditions.

Low-pressure (1–4 atm) cylindrical ³He counters are widely used as neutron detectors. These detectors are relatively large (1–2.5 cm diameter) and can be subject to noise induced by microphonics. Meanwhile, new advancements in micro-fabrication are enabling the manufacture of high-pressure (over 3000 atm) micro-capillaries (~100 µm diameter). Can these micro-capillaries be used as accurate and high-efficiency ³He counters? To answer these questions, we have developed a mathematical model/computer simulation. Our model shows that such capillaries have the potential for being high-efficiency neutron spectrometers capable of resolving not only energy, but also angle of incidence for fixed sources. Finally, we benchmark the model against published results and extrapolate spectra to the pressures of interest.

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As the expectations of physicians and patients have matured, the desire to utilize advanced CMOS technologies to provide increasingly sophisticated therapeutic and diagnostic capabilities has grown. This has pushed the high reliability implantable device business into the use of processes that are much more susceptible to soft error events than in the past. This paper discusses experimental and modeling results of logic upsets in a 0.25μm CMOS IC process. © 2008 IEEE.

The next generation 850 nm datacom VCSEL to go into production will be the 17 G VCSEL. It is not certain that direct modulation will be suitable given the reliability, supply voltage, and temperature range required. This paper is a first look at VCSELs designed and targeted for production 17 G use. The design is discussed and LIV and small signal frequency response is presented. © 2008 Optical Society of America.

We present terahertz metamaterials fabricated on large-area, free-standing thin (≤1 μm) silicon nitride membranes with the aim of reducing dielectric losses, enhancing metamaterial sensing capabilities, and enabling flexible and conformable designs. © 2008 Optical Society of America.

Polymeric foam systems are widely used in industrial applications due to their low weight and abilities to thermally insulate and isolate vibration. However, processing of these foams is still not well understood at a fundamental level. The precursor foam of interest starts off as a liquid phase emulsion of blowing agent in a thermosetting polymer. As the material is heated either by an external oven or by the exothermic reaction from internal polymerization of the suspending fluid, the blowing agent boils to produce gas bubbles and a foamy material. A series of experiments have been performed to allow observation of the foaming process and the collection of temperature, rise rate, and microstructural data. Microfocus video is used in conjunction with particle image velocimetry (PIV) to elucidate the boundary condition at the wall. These data provide input to a continuum level finite element model of the blowing process. PIV is used to measure the slip velocity of foams with a volume fraction range of 0.50 to 0.71. These results are in agreement with theoretical predictions which suggest that at high volume fractions the bubbles would exhibit jamming behavior and slip at the wall. At these volume fractions, the slip velocity profile has a shear profile shape near the side walls and a plug flow shape at the center. The shape of the velocity profile is in agreement with previous experimental work investigating different foam systems. As time increases, the available blowing agent decreases, the volume fraction increases, the viscosity increases, and the average slip velocity decreases, but the slip velocity profile maintains the plug-shear shape. © 2008 American Institute of Physics.

X-ray powder diffraction data for ErH2-x Dx formed by hydrogen (i.e., protium)-deuterium loading of Er metal are reported. Lattice parameters for the varying hydrogen-deuterium compositions followed Vergard's law behavior. The cubic lattice parameter at room temperature for ErH2-x Dx obeys a linear relationship according to the formula a=5.1287-1.1120× 10-4 x, where a is the lattice parameter of the fluorite-type structure and x is the mole percent of deuterium. Microstrain measurements suggest a possible ordering of hydrogen and deuterium in the composition ErH1 D1. © 2008 International Centre for Diffraction Data.

An analytical model of gaseous and liquid-phase radon transport through soils is derived for environmental modeling of landfills containing uranium mill tailings or Ra-226 sources. Processes include radon diffusion in both the gas and liquid phases, advection of soluble radon in percolating water, radioactive decay, equilibrium partitioning between gas and liquid phases, and emanation from different source terms. A probabilistic framework for the radon-transport model is introduced that provides uncertainty and sensitivity analyses for risk-based assessments. Uncertainty analyses are used to compare simulated performance metrics (e.g., radon surface flux) against regulatory standards. Sensitivity analyses are used to identify key parameters and processes that impact the variability of the simulated results. The models and analyses are illustrated with a probabilistic performance assessment of the Mixed Waste Landfill at Sandia National Laboratories in Albuquerque, NM. © 2008 Elsevier Ltd. All rights reserved.

Sandia National Laboratories NLS (1064 nm) and Z-Beamlet (527 nm) pulsed lasers @ ∼ 100 GW/cm2 and 10 TW/cm2 were used to attain pressures at 20 - 525 GPa on a variety of metallic and mineral targets. A simple, inexpensive and innovative electro-optical real-time methodology monitored rear surface mechanical deformation and associated particle and shock wave velocities that differ considerably between metals and non-metals. A reference calibration metal (Aluminum) and a reference non-metal (graphite) were used to demonstrate the validity of this methodology. Normative equations of state and momentum coupling coefficients were obtained for dunite, carbonaceous meteorites, graphite, iron and nickel. These experimental results on inhomogeneous materials can be applied to a variety of high energy density interactions involving stellar and planetary material formation, dynamic interactions, geophysical models, space propulsion systems, orbital debris, materials processing, near-earth space (lunar and asteroid) resource recovery, and near-earth object mitigation models.

The Na+ and [Cu(en)2(H2O) 2]2+ (en = ethylenediamine) salt of a pseudosandwich-type heteropolyniobate forms upon prolonged heating of Cu(NO3)2 and hydrated Na14[(SiOH)2Si2Nb 16O54] in a mixed water-en solution. The structure [a = 14.992(2) Å, b = 25.426(4) Å, c = 30.046(4) Å, orthorhombic, Pnn2, R1 = 6.04%, based on 25869 unique reflections] consists of two [Na(SiOH)2Si2Nb16O54]13- units linked by six sodium cations, and this sandwich is charge-balanced by five [Cu(en)2(H2O)2]2+ complexes, seven protons, and three additional sodium atoms (all per a sandwich-type cluster). Diffuse-reflectance UV-vis indicates that there is a λmax at 383 nm for the CuII d-d transition and the 29Si MAS NMR spectrum has two peaks at -78.2 ppm (151 Hz) and -75.5 ppm (257 Hz) for the two pairs of symmetry-equivalent internal [SiO4]4- and external [SiO3(OH)]3- tetrahedra, respectively. Unlike tungsten-based sandwich-type complexes, the [Na(SiOH)2Si 2Nb16O54]13- units are linked exclusively by Na+ instead of one or more d-electron metals. © 2008 American Chemical Society.

One powerful method for measuring the motion of microelectromechanical systems (MEMS) relies on a Laser Doppler Vibrometer (LDV) focused through an optical microscope. Recent data taken under a very simple and common condition demonstrate that the velocity signal produced by the LDV with an optical microscope may be different from the velocity signal produced by the LDV without a microscope. This is especially important if one wishes to estimate acceleration by differentiating velocity. In this study, the time derivatives of LDV signals are compared against the signal from an accelerometer when the LDV is focused through an optical microscope and without the microscope system. The signal from the LDV without the microscope is almost identical to the accelerometer signal. In contrast, the signal from the LDV with the microscope exhibits a nonlinear relationship with the accelerometer signal. Both the LDV and the accelerometer were measuring a sinusoidal velocity generated by an electromechanical shaker. The Fourier transform of the acceleration from the LDV with the microscope shows a multitude of high harmonics of the excitation frequency, which have much higher amplitudes than the harmonics present in the accelerometer signal. Without the microscope, the LDV gives a much less distorted sinusoidal signal, even after time differentiation. The distortion of the signal from the LDV is periodic, with the same period as the sinusoidal drive signal. The largest distortion occurs near points of maximum negative acceleration, corresponding to the positive displacement peak of the sinusoidal oscillation. Because the measured oscillation is out of plane, pseudo-vibrations caused by speckle noise do not explain the distortion. Instead, the distortion appears to be caused by the optics of the microscope.

The goal of this evaluation report is to provide the information necessary to improve the effectiveness of the ITC provided to the International Atomic Energy Agency Member States. This report examines ITC-20 training content, delivery methods, scheduling, and logistics. Ultimately, this report evaluates whether the course provides the knowledge and skills necessary to meet the participants needs in the protection of nuclear materials and facilities.

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This report presents a test protocol for screening capacitors dielectrics for charge loss due to ionizing radiation. The test protocol minimizes experimental error and provides a test method that allows comparisons of different dielectric types if exposed to the same environment and if the same experimental technique is used. The test acceptance or screening method is fully described in this report. A discussion of technical issues and possible errors and uncertainties is included in this report also.

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In this paper the performance of the LiFeBatt Li-ion cell was measured using a number of tests including capacity measurements, capacity as a function of temperature, ohmic resistance, spectral impedance, high power partial state of charge (PSOC) pulsed cycling, pulse power measurements, and an over-charge/voltage abuse test. The goal of this work was to evaluate the performance of the iron phosphate Li-ion battery technology for utility applications requiring frequent charges and discharges, such as voltage support, frequency regulation, and wind farm energy smoothing. Test results have indicated that the LiFeBatt battery technology can function up to a 10C{sub 1} discharge rate with minimal energy loss compared to the 1 h discharge rate (1C). The utility PSOC cycle test at up to the 4C{sub 1} pulse rate completed 8,394 PSOC pulsed cycles with a gradual loss in capacity of 10 to 15% depending on how the capacity loss is calculated. The majority of the capacity loss occurred during the initial 2,000 cycles, so it is projected that the LiFeBatt should PSOC cycle well beyond 8,394 cycles with less than 20% capacity loss. The DC ohmic resistance and AC spectral impedance measurements also indicate that there were only very small changes after cycling. Finally, at a 1C charge rate, the over charge/voltage abuse test resulted in the cell venting electrolyte at 110 C after 30 minutes and then open-circuiting at 120 C with no sparks, fire, or voltage across the cell.

This document describes the sediment transport subroutines and input files for the Sandia National Laboratories Environmental Fluid Dynamics Code (SNL-EFDC). Detailed descriptions of the input files containing data from Sediment Erosion at Depth flume (SEDflume) measurements are provided along with the description of the source code implementing sediment transport. Both the theoretical description of sediment transport employed in SNL-EFDC and the source code are described. This user manual is meant to be used in conjunction with the EFDC manual (Hamrick 1996) because there will be no reference to the hydrodynamics in EFDC. Through this document, the authors aim to provide the necessary information for new users who wish to implement sediment transport in EFDC and obtain a clear understanding of the source code.

U.S. Nuclear Regulatory Commission nuclear power plant licensees and new reactor applicants are required to provide protection of their plants against radiological sabotage, including the placement of vital equipment in vital areas. This document describes a systematic process for the identification of the minimum set of areas that must be designated as vital areas in order to ensure that all radiological sabotage scenarios are prevented. Vital area identification involves the use of logic models to systematically identify all of the malicious acts or combinations of malicious acts that could lead to radiological sabotage. The models available in the plant probabilistic risk assessment and other safety analyses provide a great deal of the information and basic model structure needed for the sabotage logic model. Once the sabotage logic model is developed, the events (or malicious acts) in the model are replaced with the areas in which the events can be accomplished. This sabotage area logic model is then analyzed to identify the target sets (combinations of areas the adversary must visit to cause radiological sabotage) and the candidate vital area sets (combinations of areas that must be protected against adversary access to prevent radiological sabotage). Any one of the candidate vital area sets can be selected for protection. Appropriate selection criteria will allow the licensee or new reactor applicant to minimize the impacts of vital area protection measures on plant safety, cost, operations, or other factors of concern.

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