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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