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Enhanced Chemical Incident Response Plan (ECIRP). Appendix F, remediation analysis with Decision Support Tools (DSTs) for wide-area chemical hazards

Miller, Trisha H.; Foltz, Greg W.

The Defense Threat Reduction Agency (DTRA) commissioned an assessment of the Consequence Management (CM) plans in place on military bases for response to a chemical attack. The effectiveness of the CM plans for recovering from chemical incidents was modeled using a multiple Decision Support Tools (DSTs). First, a scenario was developed based on an aerial dispersion of a chemical agent over a wide-area of land. The extent of contamination was modeled with the Hazard Prediction and Assessment Capability (HPAC) tool. Subsequently, the Analyzer for Wide Area Restoration Effectiveness (AWARE) tool was used to estimate the cost and time demands for remediation based on input of contamination maps, sampling and decontamination resources, strategies, rates and costs. The sampling strategies incorporated in the calculation were designed using the Visual Sample Plan (VSP) tool. Based on a gaps assessment and the DST remediation analysis, an Enhanced Chemical Incident Response Plan (ECIRP) was developed.

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TYPE SAND Report YEAR 2011
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Final report : testing and evaluation for solar hot water reliability

Caudell, Thomas P.; He, Hongbo; Menicucci, David F.; Mammoli, Andrea A.; Burch, Jay

Solar hot water (SHW) systems are being installed by the thousands. Tax credits and utility rebate programs are spurring this burgeoning market. However, the reliability of these systems is virtually unknown. Recent work by Sandia National Laboratories (SNL) has shown that few data exist to quantify the mean time to failure of these systems. However, there is keen interest in developing new techniques to measure SHW reliability, particularly among utilities that use ratepayer money to pay the rebates. This document reports on an effort to develop and test new, simplified techniques to directly measure the state of health of fielded SHW systems. One approach was developed by the National Renewable Energy Laboratory (NREL) and is based on the idea that the performance of the solar storage tank can reliably indicate the operational status of the SHW systems. Another approach, developed by the University of New Mexico (UNM), uses adaptive resonance theory, a type of neural network, to detect and predict failures. This method uses the same sensors that are normally used to control the SHW system. The NREL method uses two additional temperature sensors on the solar tank. The theories, development, application, and testing of both methods are described in the report. Testing was performed on the SHW Reliability Testbed at UNM, a highly instrumented SHW system developed jointly by SNL and UNM. The two methods were tested against a number of simulated failures. The results show that both methods show promise for inclusion in conventional SHW controllers, giving them advanced capability in detecting and predicting component failures.

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TYPE SAND Report YEAR 2011
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Summary compilation of shell element performance versus formulation

Heinstein, Martin; Breivik, Nicole L.

This document compares the finite element shell formulations in the Sierra Solid Mechanics code. These are finite elements either currently in the Sierra simulation codes Presto and Adagio, or expected to be added to them in time. The list of elements are divided into traditional two-dimensional, plane stress shell finite elements, and three-dimensional solid finite elements that contain either modifications or additional terms designed to represent the bending stiffness expected to be found in shell formulations. These particular finite elements are formulated for finite deformation and inelastic material response, and, as such, are not based on some of the elegant formulations that can be found in an elastic, infinitesimal finite element setting. Each shell element is subjected to a series of 12 verification and validation test problems. The underlying purpose of the tests here is to identify the quality of both the spatially discrete finite element gradient operator and the spatially discrete finite element divergence operator. If the derivation of the finite element is proper, the discrete divergence operator is the transpose of the discrete gradient operator. An overall summary is provided from which one can rank, at least in an average sense, how well the individual formulations can be expected to perform in applications encountered year in and year out. A letter grade has been assigned albeit sometimes subjectively for each shell element and each test problem result. The number of A's, B's, C's, et cetera assigned have been totaled, and a grade point average (GPA) has been computed, based on a 4.0-system. These grades, combined with a comparison between the test problems and the application problem, can be used to guide an analyst to select the element with the best shell formulation.

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TYPE SAND Report YEAR 2011
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Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions

Journal of Chemical Physics

Maskey, Sabina; Pierce, Flint; Perahia, Dvora; Grest, Gary S.

The conformation of single molecules of dialkyl poly para phenylene ethynylenes (PPEs), electro-active polymers, is studied in solutions using molecular dynamics simulations. The conformation of conjugated polymers affects their electro-optical properties and therefore is critical to their current and potential uses, though only limited theoretical knowledge is available regarding the factors that control their configuration. The present study investigates the affects of molecular parameters including molecular weight of the polymer and chemical structure of the side chains of PPEs in different solvents on the conformation of the polymers. The PPEs are modeled atomistically where the solvents are modeled both implicitly and explicitly. The study finds that PPEs assume extended configuration which is affected by the length of the polymer backbone and the nature and length of substituting side chains. While the polymer remains extended, local dynamics is retained and no long range correlations are observed within the backbone. The results are compared with scattering experiments. © 2011 American Institute of Physics.

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TYPE Journal Article YEAR 2011
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Electrospinning of nanofiber Chevrel phase materials

Journal of Materials Chemistry

Woan, Karran V.; Scheffler, Raymond H.; Bell, Nelson S.; Sigmund, Wolfgang M.

A modified sol-gel synthesis for non-oxide sulfide ceramics is presented. Sols are electrospun into continuous nanofiber precursors and then heat treated to obtain Chevrel-phase sulfide materials. In particular, the Mg-Chevrel fibers formed have average diameters of 230 ± 57 nm with grain sizes of 10 ± 3 nm after heat-treatment. © 2011 The Royal Society of Chemistry.

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TYPE Journal Article YEAR 2011
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Mutual injection locking of monolithically integrated coupled-cavity DBR lasers

IEEE Photonics Technology Letters

Tauke-Pedretti, Anna; Vawter, Gregory A.; Skogen, Erik J.; Peake, Gregory M.; Overberg, Mark E.; Alford, Charles; Chow, Weng W.; Yang, Zhenshan Y.; Torres, David; Cajas, Florante

We present a photonic integrated circuit (PIC) composed of two strongly coupled distributed Bragg reflector (DBR) lasers. This PIC utilizes the dynamics of mutual injection locking to increase the relaxation resonance frequency from 3 GHz to beyond 30 GHz. Mutual injection-locking and external injection-locking operation are compared. © 2011 IEEE.

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TYPE Journal Article YEAR 2011
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Bioinformatic processing to identify single nucleotide polymorphism that potentially affect Ape1 function

Mutation Research - Genetic Toxicology and Environmental Mutagenesis

Yu, Eizadora T.; Hadi, Masood Z.

Inactivation of DNA damage response mechanisms is associated with several disease syndromes, including cancer, aging and neurodegeneration. A major corrective pathway for alkylation or oxidative DNA damage is base excision repair (BER). As part of an effort to identify variation in DNA repair genes, we used the expressed sequence tag (EST) database to identify amino acid variation in Ape1, an essential gene in the BER repair pathway. Nucleotide substitutions were considered valid only if the amino acid changes were observed in at least two independent EST sequencing runs (i.e. two independent EST reports). In total eighty amino acid variants were identified for the Ape1 gene. Using software tools SIFT and PolyPhen, which predict impacts of amino acid substitutions on protein structure and function, twenty-six variants were predicted by both algorithms to be deleterious to protein function. Majority of these intolerant mutations such as V206C and F240S, lie within the core of the protein and may affect the stability and folding of Ape1, or in the case of N212H, N212K, and Y171N, are close to the enzyme's active site and could drastically affect its function. A few of the intolerant mutations, i.e., G178V and E217R, are surface residues and are far from the active site, and as such, the predicted effect on Ape1 stability or function is not evident. These variants are reagents for further protein function studies and molecular epidemiology studies of cancer susceptibility. © 2010 Elsevier B.V.

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TYPE Journal Article YEAR 2011
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Interactions between planar grafted neurofilament side-arms

Journal of Physical Chemistry B

Stevens, Mark J.; Hoh, Jan H.

The side-arms of neurofilaments (NFs) have been proposed to be highly disordered, leading to an entropically and electrostatically based repulsion that modulates interfilament spacing. To characterize the behavior of two interacting polymer brushes in a system of this type, we performed molecular dynamics simulations of neurofilament brushes using a four bead reduced amino acid set coarse-grained model. In these simulations, we examined components of the neurofilament brush, NF-L, NF-M, and phosphorylated NF-H (NF-HP), individually. Each protein type was grafted to planar surfaces and simulations were performed for a range of separations of two apposed grafted surfaces. The calculated force-separation curves show the force increases as the reciprocal separation as predicted for polyelectrolyte brushes at high salt. All three systems can be overlapped on a single force-separation curve, which is not expected given the variation in amino acid sequence and charges on the polymers. Examination of structural properties shows scaling behavior in the average brush height, end-to-end distance, and the density interpenetration. Some of this scaling can be understood in terms of treating the NF proteins as effective polyelectrolytes, but some cannot suggesting a distinct polyampholyte behavior. Correlations are found between oppositely charged residues in opposite brushes. However, these correlations are weak in comparison to the strong correlations within each brush. In comparison with recent experimental data that observes condensed and expanded gel states, our results suggest that the condensed state structure involves significant interdigitation of the side-arms. © 2011 American Chemical Society.

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TYPE Journal Article YEAR 2011
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Evaporation of Lennard-Jones fluids

Journal of Chemical Physics

Cheng, Shengfeng; Lechman, Jeremy B.; Plimpton, Steven J.; Grest, Gary S.

Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ) fluids composed of monomers, dimers, or trimers to investigate these processes with molecular detail. For LJ monomers in contact with a vacuum, the evaporation rate is found to be very high with significant evaporative cooling and an accompanying density gradient in the liquid domain near the liquid/vapor interface. Increasing the chain length to just dimers significantly reduces the evaporation rate. We confirm that mechanical equilibrium plays a key role in determining the evaporation rate and the density and temperature profiles across the liquid/vapor interface. The velocity distributions of evaporated molecules and the evaporation and condensation coefficients are measured and compared to the predictions of an existing model based on kinetic theory of gases. Our results indicate that for both monatomic and polyatomic molecules, the evaporation and condensation coefficients are equal when systems are not far from equilibrium and smaller than one, and decrease with increasing temperature. For the same reduced temperature TT c, where Tc is the critical temperature, these two coefficients are higher for LJ dimers and trimers than for monomers, in contrast to the traditional viewpoint that they are close to unity for monatomic molecules and decrease for polyatomic molecules. Furthermore, data for the two coefficients collapse onto a master curve when plotted against a translational length ratio between the liquid and vapor phase. © 2011 American Institute of Physics.

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TYPE Journal Article YEAR 2011
DOIOSTIScopus

Latent clustering on graphs with multiple edge types

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Rocklin, Matthew; Pinar, Ali P.

We study clustering on graphs with multiple edge types. Our main motivation is that similarities between objects can be measured in many different metrics, and so allowing graphs with multivariate edges significantly increases modeling power. In this context the clustering problem becomes more challenging. Each edge/metric provides only partial information about the data; recovering full information requires aggregation of all the similarity metrics. We generalize the concept of clustering in single-edge graphs to multi-edged graphs and discuss how this generates a space of clusterings. We describe a meta-clustering structure on this space and propose methods to compactly represent the meta-clustering structure. Experimental results on real and synthetic data are presented. © 2011 Springer-Verlag.

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TYPE Conference YEAR 2011
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Delaminated titanate and peroxotitanate photocatalysts

Applied Catalysis B: Environmental

Stewart, Tom A.; Nyman, May; deBoer, Maarten P.

Delaminated layered titanates are effective, versatile, robust and practical photocatalytic materials for degradation of organic and microbiological contaminants. In prior studies, these have generally been obtained from Cs-titanate lepidocrocite-analogue parent materials. In this study we show that delaminated sodium nonatitanate (SNT) is equally effective as the delaminated Cs-titanate; yet it is cheaper to synthesize and is obtained in about one-third as many processing steps. Two chemical modifications; ligation with peroxide and treatment with phosphate resulted in improved photodegradation of common dyes; bromophenol-blue and methyl-orange. Together these two dyes provided experimental conditions ranging from pH ∼4.5-9. All layered titanate materials proved to be more effective colloidal suspension photocatalysts than standard TiO2. Although most common characterization techniques could not distinguish significant differences between the different delaminated titanates (from different parent materials, with chemical modifications), band-gap measurement via UV-vis spectroscopy proved informative. Generally the closer the match between the band-gap and the UV-light source, the more effective the catalyst. Finally, these layered titanates were electrostatically adhered to a surface, and photocatalytic activity was retained in this form. Furthermore, in this surface-adsorbed form we could see clear morphological differences between the Cs-titanate and SNT derived materials, as well as measure the height of the adsorbed layers. All observations by Atomic Force Microscopy indicated that the titanates layers that adhere to mica have a thickness of 1-10 layers thick (∼1-4nm). These materials in their surface-fixed forms are very promising for water treatment technologies. © 2011 Elsevier B.V.

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TYPE Journal Article YEAR 2011
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Tribological challenges in MEMS and their mitigation via vapor phase lubrication

Proceedings of SPIE - The International Society for Optical Engineering

Dugger, Michael T.

MicroElectroMechanical Systems (MEMS) have become commercially successful in a number of niche applications. However, commercial success has only been possible where design, operating conditions, and materials result in devices that are not very sensitive to tribological effects. The use of MEMS in defense and national security applications will typically involve more challenging environments, with higher reliability and more complex functionality than required of commercial applications. This in turn will necessitate solutions to the challenges that have plagued MEMS since their inception - namely, adhesion, friction and wear. Adhesion during fabrication and immediately post-release has largely been resolved using hydrophobic coatings, but these coatings are not mechanically durable and do not inhibit surface degradation during extended operation. Tribological challenges in MEMS and approaches to mitigate the effects of adhesion, friction and wear are discussed. A new concept for lubrication of silicon MEMS using gas phase species is introduced. This "vapor phase lubrication" process has resulted in remarkable operating life of devices that rely on mechanical contact. VPL is also an effective lubrication approach for materials other than silicon, where traditional lubrication approaches are not feasible. The current status and remaining challenges for maturation of VPL are highlighted. © 2011 Copyright Society of Photo-Optical Instrumentation Engineers (SPIE).

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TYPE Conference YEAR 2011
OSTIScopus

Reduction in thermal boundary conductance due to proton implantation in silicon and sapphire

Applied Physics Letters

Hopkins, Patrick E.; Hattar, Khalid M.; Beechem, Thomas E.; Ihlefeld, Jon F.; Medlin, Douglas L.; Piekos, Edward S.

We measure the thermal boundary conductance across Al/Si and Al/ Al 2 O3 interfaces that are subjected to varying doses of proton ion implantation with time domain thermoreflectance. The proton irradiation creates a major reduction in the thermal boundary conductance that is much greater than the corresponding decrease in the thermal conductivities of both the Si and Al2 O3 substrates into which the ions were implanted. Specifically, the thermal boundary conductances decrease by over an order of magnitude, indicating that proton irradiation presents a unique method to systematically decrease the thermal boundary conductance at solid interfaces. © 2011 American Institute of Physics.

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TYPE Journal Article YEAR 2011
DOIOSTIScopus

Flue gas injection control of silica in cooling towers

Brady, Patrick V.; Altman, Susan J.; Anderson, Howard L.

Injection of CO{sub 2}-laden flue gas can decrease the potential for silica and calcite scale formation in cooling tower blowdown by lowering solution pH to decrease equilibrium calcite solubility and kinetic rates of silica polymerization. Flue gas injection might best inhibit scale formation in power plant cooling towers that use impaired makeup waters - for example, groundwaters that contain relatively high levels of calcium, alkalinity, and silica. Groundwaters brought to the surface for cooling will degas CO{sub 2} and increase their pH by 1-2 units, possibly precipitating calcite in the process. Recarbonation with flue gas can lower the pHs of these fluids back to roughly their initial pH. Flue gas carbonation probably cannot lower pHs to much below pH 6 because the pHs of impaired waters, once outgassed at the surface, are likely to be relatively alkaline. Silica polymerization to form scale occurs most rapidly at pH {approx} 8.3 at 25 C; polymerization is slower at higher and lower pH. pH 7 fluids containing {approx}220 ppm SiO{sub 2} require > 180 hours equilibration to begin forming scale whereas at pH 8.3 scale formation is complete within 36 hours. Flue gas injection that lowers pHs to {approx} 7 should allow substantially higher concentration factors. Periodic cycling to lower recoveries - hence lower silica concentrations - might be required though. Higher concentration factors enabled by flue gas injection should decrease concentrate volumes and disposal costs by roughly half.

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TYPE SAND Report YEAR 2011
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The development of a realistic source term for sodium-cooled fast reactors : assessment of current status and future needs

Parma, Edward J.; Olivier, Tara J.; Phillips, Jesse; Lachance, Jeffrey L.

Sodium-cooled fast reactors (SFRs) continue to be proposed and designed throughout the United States and the world. Although the number of SFRs actually operating has declined substantially since the 1980s, a significant interest in advancing these types of reactor systems remains. Of the many issues associated with the development and deployment of SFRs, one of high regulatory importance is the source term to be used in the siting of the reactor. A substantial amount of modeling and experimental work has been performed over the past four decades on accident analysis, sodium coolant behavior, and radionuclide release for SFRs. The objective of this report is to aid in determining the gaps and issues related to the development of a realistic, mechanistically derived source term for SFRs. This report will allow the reader to become familiar with the severe accident source term concept and gain a broad understanding of the current status of the models and experimental work. Further, this report will allow insight into future work, in terms of both model development and experimental validation, which is necessary in order to develop a realistic source term for SFRs.

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TYPE SAND Report YEAR 2011
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Ground water and snow sensor based on directional detection of cosmogenic neutrons

Griffin, Patrick J.; Marleau, P.

A fast neutron detector is being developed to measure the cosmic ray neutron flux in order to measure soil moisture. Soil that is saturated with water has an enhanced ability to moderate fast neutrons, removing them from the backscatter spectrum. The detector is a two-element, liquid scintillator detector. The choice of liquid scintillator allows rejection of gamma background contamination from the desired neutron signal. This enhances the ability to reconstruct the energy and direction of a coincident neutron event. The ability to image on an event-by-event basis allows the detector to selectively scan the neutron flux as a function of distance from the detector. Calibrations, simulations, and optimization have been completed to understand the detector response to neutron sources at variable distances and directions. This has been applied to laboratory background measurements in preparation for outdoor field tests.

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TYPE SAND Report YEAR 2011
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Analytics for Cyber Network Defense

Plantenga, Todd; Kolda, Tamara G.

This report provides a brief survey of analytics tools considered relevant to cyber network defense (CND). Ideas and tools come from elds such as statistics, data mining, and knowledge discovery. Some analytics are considered standard mathematical or statistical techniques, while others re ect current research directions. In all cases the report attempts to explain the relevance to CND with brief examples.

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TYPE SAND Report YEAR 2011
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Control volume finite element method with multidimensional edge element Scharfetter-Gummel upwinding. Part 1, formulation

Bochev, Pavel B.

We develop a new formulation of the Control Volume Finite Element Method (CVFEM) with a multidimensional Scharfetter-Gummel (SG) upwinding for the drift-diffusion equations. The formulation uses standard nodal elements for the concentrations and expands the flux in terms of the lowest-order Nedelec H(curl; {Omega})-compatible finite element basis. The SG formula is applied to the edges of the elements to express the Nedelec element degree of freedom on this edge in terms of the nodal degrees of freedom associated with the endpoints of the edge. The resulting upwind flux incorporates the upwind effects from all edges and is defined at the interior of the element. This allows for accurate evaluation of integrals on the boundaries of the control volumes for arbitrary quadrilateral elements. The new formulation admits efficient implementation through a standard loop over the elements in the mesh followed by loops over the element nodes (associated with control volume fractions in the element) and element edges (associated with flux degrees of freedom). The quantities required for the SG formula can be precomputed and stored for each edge in the mesh for additional efficiency gains. For clarity the details are presented for two-dimensional quadrilateral grids. Extension to other element shapes and three dimensions is straightforward.

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TYPE SAND Report YEAR 2011
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Presto 4.20 user's guide : addendum for shock capabilities

Spencer, Benjamin W.

This is an addendum to the Presto 4.20 User's Guide to document additional capabilities that are available for use in the Presto{_}ITAR code that are not available for use in the standard version of Presto. Presto{_}ITAR is an enhanced version of Presto that provides capabilities that make it regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. This code is part of the Vivace product, and is only distributed to entities that comply with ITAR regulations. The enhancements primarily focus on material models that include an energy-dependent pressure response, appropriate for very large deformations and strain rates. Since this is an addendum to the standard Presto User's Guide, please refer to that document first for general descriptions of code capability and use. This addendum documents material models and element features that support energy-dependent material models.

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TYPE SAND Report YEAR 2011
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Site Environmental Report for 2010 Sandia National Laboratories, California

Larsen, Barbara L.

Sandia National Laboratories, California (SNL/CA) is a government-owned/contractor-operated laboratory. Sandia Corporation, a Lockheed Martin Company, manages and operates the laboratory for the Department of Energy's National Nuclear Security Administration (NNSA). The NNSA Sandia Site Office administers the contract and oversees contractor operations at the site. This Site Environmental Report for 2010 was prepared in accordance with DOE Order 231.1A (DOE 2004a). The report provides a summary of environmental monitoring information and compliance activities that occurred at SNL/CA during calendar year 2010. General site and environmental program information is also included. The Site Environmental Report is divided into ten chapters. Chapter 1, the Executive Summary, highlights compliance and monitoring results obtained in 2010. Chapter 2 provides a brief introduction to SNL/CA and the existing environment found on site. Chapter 3 summarizes SNL/CA's compliance activities with the major environmental requirements applicable to site operations. Chapter 4 presents information on environmental management, performance measures, and environmental programs. Chapter 5 presents the results of monitoring and surveillance activities in 2010. Chapter 6 discusses quality assurance. Chapters 7 through 9 provide supporting information for the report and Chapter 10 is the report distribution list.

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TYPE SAND Report YEAR 2011
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Results 68201–68400 of 99,299
Results 68201–68400 of 99,299