Publications

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Sandia National Laboratories, California (SNL/CA) is a government-owned/contractoroperated laboratory. Sandia Corporation, a wholly-owned subsidiary of Lockheed Martin Corporation, 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 2011 was prepared in accordance with DOE Order 231.1B, Environment, Safety and Health Reporting (DOE 2011d). The report provides a summary of environmental monitoring information and compliance activities that occurred at SNL/CA during calendar year 2011. General site and environmental program information is also included.

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A numerical study aimed to evaluate different preconditioners within the Trilinos Ifpack and ML packages for the Quantum Computer Aided Design (QCAD) non-linear Poisson problem implemented within the Albany code base and posed on the Ottawa Flat 270 design geometry is performed. This study led to some new development of Albany that allows the user to select an ML preconditioner with Zoltan repartitioning based on nodal coordinates, which is summarized. Convergence of the numerical solutions computed within the QCAD computational suite with successive mesh refinement is examined in two metrics, the mean value of the solution (an L{sup 1} norm) and the field integral of the solution (L{sup 2} norm).

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A variety of edge joints utilizing a continuous wave Nd:YAG laser have been produced and examined in a 304-L stainless steel to advance fundamental understanding of the linkage between processing and resultant microstructure in high-rate solidification events. Acquisition of three-dimensional reconstructions via micro-computed tomography combined with traditional metallography has allowed for qualitative and quantitative characterization of weld joints in a material system of wide use and broad applicability. The presence, variability and distribution of porosity, has been examined for average values, spatial distributions and morphology and then related back to fundamental processing parameters such as weld speed, weld power and laser focal length.

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We discuss the relative complexity and computational cost of several popular many-body empirical potentials, developed by the materials science community over the past 30 years. The inclusion of more detailed many-body effects has come at a computational cost, but the cost still scales linearly with the number of atoms modeled. This is enabling very large molecular dynamics simulations with unprecedented atomic-scale fidelity to physical and chemical phenomena. The cost and scalability of the potentials, run in serial and parallel, are benchmarked in the LAMMPS molecular dynamics code. Several recent large calculations performed with these potentials are highlighted to illustrate what is now possible on current supercomputers. We conclude with a brief mention of high-performance computing architecture trends and the research issues they raise for continued potential development and use. © 2012 Materials Research Society.

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We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling quantum devices, particularly Si double quantum dots (DQDs) developed for quantum computing. The simulator core includes Poisson, Schrodinger, and Configuration Interaction solvers which can be run individually or combined self-consistently. The simulator is built upon Sandia-developed Trilinos and Albany components, and is interfaced with the Dakota optimization tool. It is being developed for seamless integration, high flexibility and throughput, and is intended to be open source. The QCAD tool has been used to simulate a large number of fabricated silicon DQDs and has provided fast feedback for design comparison and optimization.

Techniques for removing the back substrate of SOI devices are described for both packaged devices and devices at the die level. The use of these techniques for microbeam, heavy-ion, and laser testing are illustrated. © 2012 IEEE.

A thin flow-focusing microfluidic channel is evaluated for generating monodisperse liquid droplets. The microfluidic device is used in its native state, which is hydrophilic, or treated with OTS to make it hydrophobic. Having both hydrophilic and hydrophobic surfaces allows for creation of both oil-in-water and water-in-oil emulsions, facilitating a large parameter study of viscosity ratios (droplet fluid/continuous fluid) ranging from 0.05 to 96 and flow rate ratios (droplet fluid/continuous fluid) ranging from 0.01 to 2 in one geometry. The hydrophilic chip provides a partially-wetting surface (contact angle less than 90°) for the inner fluid. This surface, combined with the unusually thin channel height, promotes a flow regime where the inner fluid wets the top and bottom of the channel in the orifice and a stable jet is formed. Through confocal microscopy, this fluid stabilization is shown to be highly influenced by the contact angle of the liquids in the channel. Non-wetting jets undergo breakup and produce drops when the jet is comparable to or smaller than the channel thickness. In contrast, partially-wetting jets undergo breakup only when they are much smaller than the channel thickness. Drop sizes are found to scale with a modified capillary number based on the total flow rate regardless of wetting behavior. © The Royal Society of Chemistry.

Particle suspensions play an important role in many engineering applications, yet their behavior in a number of respects remains poorly understood. In conjunction with careful experiments, modeling and simulation of these systems can provide key insight into their complex behavior. However, these two-phase systems pose the challenge of simultaneously, accurately, and efficiently capturing the complex geometric structure, kinematics, and dynamics of the particulate discrete phase and the discontinuities it introduces into the variables (e.g., velocity, pressure, density) of the continuous phase. To this end, a new conformal decomposition finite element method (CDFEM) is introduced for solid particles in a viscous fluid. The method is verified in several simple test problems that are representative of aspects of particle suspension behavior. In all cases, we find the CDFEM to perform accurately and efficiently leading to the conclusion that it forms a prime candidate for application to the full direct numerical simulation of particle suspensions. © 2012 John Wiley & Sons, Ltd.

Premixed charge compression ignition (PCI) strategies offer thepotential for simultaneously low NOx and soot emissions withdiesel-like efficiency. However, these strategies are generallyconfined to low loads due to inadequate control of combustionphasing and heat-release rate. One PCI strategy, dual-fuelreactivity-controlled compression ignition (RCCI), has beendeveloped to control combustion phasing and rate of heat release.The RCCI concept uses in-cylinder blending of two fuels withdifferent auto-ignition characteristics to achieve controlledhigh-efficiency clean combustion. This study explores fuel reactivity stratification as a methodto control the rate of heat release for PCI combustion. Tointroduce fuel reactivity stratification, the research engine isequipped with two fuel systems. A low-pressure (100 bar) gasolinedirect injector (GDI) delivers iso-octane, and a higher-pressure(600 bar) common-rail diesel direct-injector delivers n-heptane. Asweep of the common-rail injection timing creates a range of fuelreactivity stratification. A high-speed digital camera providesimages of ignition and combustion luminosity, composed primarily ofchemiluminescence. A quantitative laser-induced fuel-tracerfluorescence diagnostic also provides two-dimensional measurementsof the mixture distribution prior to ignition. The injection timingsweep showed that the peak heat-release rate is highest for eitherearly or late common-rail injections of n-heptane, and displays aminimum at mid-range injection timings near 50° BTDC. At very earlyinjection timings, the optical data show that the charge iswell-mixed and overall fuel lean, so that it ignitesvolumetrically, resulting in rapid energy release. Conversely, whenthe injection timing is late in the cycle (near TDC), the mixingtime is relatively short and much of the fuel-air mixture in then-heptane jet is fuel-rich. Such mixtures that are nearstoichiometric or richer have similar ignition delays, so that thecharge ignites nearly instantaneously throughout the n-heptanejets. For the mid-range injection timings, at the minimum in thepeak energy release rate, ignition occurs in the downstream portionof the n-heptane jet in localized auto-ignition pockets generatedby the common-rail injection of n-heptane. The subsequentcombustion process then progresses upstream toward the centrallymounted common-rail injector at a slower rate than either the earlyor late injection timings. In agreement with the observedcombustion zone progression from the bowl-wall toward the injector,the fuel concentration measurements show that the fuel reactivitygenerally decreases from the bowl-wall toward the common-railinjector.

Large arrays of periodic nanostructures are widely used for plasmonic applications, including ultrasensitive particle sensing, optical nanoantennas, and optical computing; however, current fabrication processes (e.g., e-beam lithography and nanoimprint lithography) remain time consuming and expensive. Previously, researchers have utilized double casting methods to effectively fabricate large-scale arrays of microscale features. Despite significant progress, employing such techniques at the nanoscale has remained a challenge due to cracking and incomplete transfer of the nanofeatures. To overcome these issues, here we present a double casting methodology for fabricating large-scale arrays of nanostructures. We demonstrate this technique by creating large (0.5 cm × 1 cm) arrays of 150 nm nanoholes and 150 nm nanopillars from one silicon master template with nanopillars. To preclude cracking and incomplete transfer problems, a hard-PDMS/soft-PDMS (h-PDMS/s-PDMS) composite stamp was used to replicate the features from: (i) the silicon template, and (ii) the resulting PDMS template. Our double casting technique can be employed repeatedly to create positive and negative copies of the original silicon template as desired. By drastically reducing the cost, time, and labor associated with creating separate silicon templates for large arrays of different nanostructures, this methodology will enable rapid prototyping for diverse applications in nanotechnological fields. © 2012 SPIE.

Photonic crystals (PC) can fundamentally alter the emission behavior of light sources by suitably modifying the electromagnetic environment around them. Strong modulation of the photonic density of states especially by full threedimensional (3D) bandgap PCs, enables one to completely suppress emission in undesired wavelengths and directions while enhancing desired emission. This property of 3DPC to control spontaneous emission, opens up new regimes of light-matter interaction in particular, energy efficient and high brightness visible lighting. Therefore a 3DPC composed entirely of gallinum nitride (GaN), a key material used in visible light emitting diodes can dramatically impact solid state lighting. The following work demonstrates an all GaN logpile 3DPC with bandgap in the visible fabricated by a template directed epitaxial growth. © 2012 SPIE.

We design and fabricate arrays of diffractive optical elements (DOEs) to realize neutral atom micro-traps for quantum computing. We initialize a single atom at each site of an array of optical tweezer traps for a customized spatial configuration. Each optical trapping volume is tailored to ensure only one or zero trapped atoms. Specifically designed DOEs can define an arbitrary optical trap array for initialization and improve collection efficiency in readout by introducing high-numerical aperture, low-profile optical elements into the vacuum environment. We will discuss design and fabrication details of ultra-fast collection DOEs integrated monolithically and coaxially with tailored DOEs that establish an optical array of micro-traps through far-field propagation. DOEs, as mode converters, modify the lateral field at the front focal plane of an optical assembly and transform it to the desired field pattern at the back focal plane of the optical assembly. We manipulate the light employing coherent or incoherent addition with judicious placement of phase and amplitude at the lens plane. This is realized through a series of patterning, etching, and depositing material on the lens substrate. The trap diameter, when this far-field propagation approach is employed, goes as 2.44λF/#, where the F/# is the focal length divided by the diameter of the lens aperture. The 8-level collection lens elements in this presentation are, to our knowledge, the fastest diffractive elements realized; ranging from F/1 down to F/0.025. © 2012 SPIE.

A joint experimental-theoretical study has been carried out on electronic states of propadienylidene (H 2CCC), using results from negative-ion photoelectron spectroscopy. In addition to the previously characterized X 1A 1 electronic state, spectroscopic features are observed that belong to five additional states: the low-lying a 3B 1 and b 3A 2 states, as well as two excited singlets, A 1A 2 and B 1B 1, and a higher-lying triplet, c 3A 1. Term energies (T 0, in cm -1) for the excited states obtained from the data are: 10 354±11 (a 3B 1); 11 950±30 (b 3A 2); 20 943±11 (c 3A 1); and 13 677±11 (A 1A 2). Strong vibronic coupling affects the A 1A 2 and B 1B 1 states as well as a 3B 1 and b 3A 2 and has profound effects on the spectrum. As a result, only a weak, broadened band is observed in the energy region where the origin of the B 1B 1 state is expected. The assignments here are supported by high-level coupled-cluster calculations and spectral simulations based on a vibronic coupling Hamiltonian. A result of astrophysical interest is that the present study supports the idea that a broad absorption band found at 5450 Å by cavity ringdown spectroscopy (and coincident with a diffuse interstellar band) is carried by the Bv 1B 1 state of H 2CCC. © 2012 American Institute of Physics.

Using synchrotron-generated vacuum-ultraviolet radiation and multiplexed time-resolved photoionization mass spectrometry we have measured the absolute photoionization cross-section for the propargyl (C 3H 3) radical, σ propargyl ion (E), relative to the known absolute cross-section of the methyl (CH 3) radical. We generated a stoichiometric 1:1 ratio of C 3H 3 : CH 3 from 193 nm photolysis of two different C 4H 6 isomers (1-butyne and 1,3-butadiene). Photolysis of 1-butyne yielded values of σ propargyl ion (10.213 eV)=(26.1±4.2) Mb and σ propargyl ion (10.413 eV)=(23.4±3.2) Mb, whereas photolysis of 1,3-butadiene yielded values of σ propargyl ion (10.213 eV)=(23.6±3.6) Mb and σ propargyl ion (10.413 eV)=(25.1±3.5) Mb. These measurements place our relative photoionization cross-section spectrum for propargyl on an absolute scale between 8.6 and 10.5 eV. The cross-section derived from our results is approximately a factor of three larger than previous determinations. © 2012 American Institute of Physics.

Human culture is fundamentally tied with language. We argue that the study of language change and diffusion in a society sheds light on its cultural patterns and social conventions. In addition, language can be viewed as a "model problem" through which to study complex norm emergence scenarios. In this paper we study a particular linguistically oriented complex norm emergence scenario, the Great English Vowel Shift (GEVS). We develop a model that integrates both social aspects (interaction between agents), and internal aspects (constraints on how much an agent can change). This model differs from much of the existing norm emergence models in its modeling of large, complex normative spaces. © 2012 Springer-Verlag.

Competition is fierce and often the first to act has an advantage, especially in environments where there are excess resources. However, expanding quickly to absorb excess resources creates requirements that might be unmet in future conditions of scarcity. Different patterns of scarcity call for different strategies. We define a model of interacting specialists (entities) to analyze which sizing strategies are most successful in environments subjected to frequent periods of scarcity. We require entities to compete for a common resource whose scarcity changes periodically, then study the viability of entities following three different strategies through scarcity episodes of varying duration and intensity. The three sizing strategies are: aggressive, moderate, and conservative. Aggressive strategies are most effective when the episodes of scarcity are shorter and moderate; conversely, conservative strategies are most effective in cases of longer or more severe scarcity. © 2012 Springer-Verlag.

Complex adaptive systems (CAS) modeling has become a common tool to study the behavioral dynamics of agents in a broad range of disciplines from ecology to economics. Many modelers have studied structure's importance for a system in equilibrium, while others study the effects of perturbations on system dynamics. There is a notable absence of work on the effects of agent interaction pathways on perturbation dynamics. We present an agent-based CAS model of a competitive economic environment. We use this model to study the perturbation dynamics of simple structures by introducing a series of disruptive events and observing key system metrics. Then, we generate more complex networks by combining the simple component structures and analyze the resulting dynamics. We find the local network structure of a perturbed node to be a valuable indicator of the system response. © 2012 Springer-Verlag.

International forces in Afghanistan have experienced difficulties in developing constructive engagements with the Afghan population, an experience familiar to a wide range of international agencies working in underdeveloped and developing nations around the world. Recently, forces have begun deploying Female Engagement Teams, female military units who engage directly with women in occupied communities, resulting inmore positive relationships with those communities as a whole. In this paper, we explore the hypothesis that the structure of community-based social networks strongly contributes to the effectiveness of the Female Engagement Team strategy, specifically considering gender-based differences in network community structure. We find that the ability to address both female and male network components provides a superior ability to affect opinions in the network, and can provide an effective means of counteracting influences from opposition forces. © 2012 Springer-Verlag.

To provide a better understanding of the fluid mechanical mechanisms governing entrainment in decelerating jets, we performed a large eddy simulation (LES) of a transient air jet. The ensemble-averaged LES calculations agree well with the available measurements of centerline velocity, and they reveal a region of increased entrainment that grows as it propagates downstream during deceleration. Within the temporal and spatial domains of the simulation, entrainment during deceleration temporarily increases by roughly a factor of two over that of the quasi-steady jet, and thereafter decays to a level lower than the quasi-steady jet. The LES results also provide large-structure flow details that lend insight into the effects of deceleration on entrainment. The simulations show greater growth and separation of large vortical structures during deceleration. Ambient fluid is engulfed into the gaps between the large-scale structures, causing large-scale indentations in the scalar jet boundary. The changes in the growth and separation of large structures during deceleration are attributed to changes in the production and convection of vorticity. Both the absolute and normalized scalar dissipation rates decrease during deceleration, implying that changes in small-scale mixing during deceleration do not play an important role in the increased entrainment. Hence, the simulations predict that entrainment in combustion devices may be controlled by manipulating the fuel-jet boundary conditions, which affect structures at large scales much more than at small scales. © 2012 American Institute of Physics.

The development of high-performance thermal interface materials (TIMs) is crucial to enabling future generations of microelectronics because the TIM is usually the limiting thermal resistance in the heat removal path. Typical TIMs achieve modest thermal conductivities by including large volume fractions of randomly-dispersed, highly-conductive, spherical particles in a polymer resin. This paper explores field-structured magnetic platelet composites as a new approach to more effective TIMs. The motivation for this approach is rooted in shape functional theory, which shows that when the particle material has a significantly higher thermal conductivity than that of the polymer, the particle shape and orientation are the factors that limit conductivity enhancement. Oriented platelets are highly effective for heat transfer and if these are magnetic, then magnetic fields can be used to both orient and agglomerate these into structures that efficiently direct heat flow. In this paper we show that such field-structured composites have a thermal conductivity anisotropy of ∼3, and at the highest particle loading of 16 vol. we have achieved a 23-fold conductivity enhancement, which is 3-times larger than that achieved in unstructured platelet composites and 8-times greater than unstructured spherical particle composites. © 2012 American Institute of Physics.

Modern nuclear facilities, such as reprocessing plants, present inspectors with significant challenges due in part to the sheer amount of equipment that must be safeguarded. The Sandia-developed and patented Knowledge Generation system was designed to automatically analyze large amounts of safeguards data to identify anomalous events of interest by comparing sensor readings with those expected from a process of interest and operator declarations. This paper describes a demonstration of the Knowledge Generation system using simulated accountability tank sensor data to represent part of a reprocessing plant. The demonstration indicated that Knowledge Generation has the potential to address several problems critical to the future of safeguards. It could be extended to facilitate remote inspections and trigger random inspections. Knowledge Generation could analyze data to establish trust hierarchies, to facilitate safeguards use of operator-owned sensors.

Photocurrent generated by ionizing radiation represents a threat to microelectronics in radiation environments. Circuit simulation tools such as SPICE can be used to analyze these threats, and typically rely on compact models for individual electrical components such as transistors and diodes. Compact models consist of a handful of differential and/or algebraic equations, and are derived by making simplifying assumptions to any of the many semiconductor transport equations. Historically, many photocurrent compact models have suffered from accuracy issues due to the use of qualitative approximation, rather than mathematically correct solutions to the ambipolar diffusion equation. A practical consequence of this inaccuracy is that a given model calibration is trustworthy over only a narrow range of operating conditions. This report describes work to produce improved compact models for photocurrent. Specifically, an analytic model is developed for epitaxial diode structures that have a highly doped subcollector. The analytic model is compared with both numerical TCAD calculations, as well as the compact model described in reference. The new analytic model compares well against TCAD over a wide range of operating conditions, and is shown to be superior to the compact model from reference.

In speaker verification (SV) systems that employ a support vector machine (SVM) classifier to make decisions on a supervector derived from Gaussian mixture model (GMM) component mean vectors, a significant portion of the computational load is involved in the calculation of the a posteriori probability of the feature vectors of the speaker under test with respect to the individual component densities of the universal background model (UBM). Further, the calculation of the sufficient statistics for the weight, mean, and covariance parameters derived from these same feature vectors also contribute a substantial amount of processing load to the SV system. In this paper, we propose a method that utilizes clusters of GMM-UBM mixture component densities in order to reduce the computational load required. In the adaptation step we score the feature vectors against the clusters and calculate the a posteriori probabilities and update the statistics exclusively for mixture components belonging to appropriate clusters. Each cluster is a grouping of multivariate normal distributions and is modeled by a single multivariate distribution. As such, the set of multivariate normal distributions representing the different clusters also form a GMM. This GMM is referred to as a hash GMM which can be considered to a lower resolution representation of the GMM-UBM. The mapping that associates the components of the hash GMM with components of the original GMM-UBM is referred to as a shortlist. This research investigates various methods of clustering the components of the GMM-UBM and forming hash GMMs. Of five different methods that are presented one method, Gaussian mixture reduction as proposed by Runnall's, easily outperformed the other methods. This method of Gaussian reduction iteratively reduces the size of a GMM by successively merging pairs of component densities. Pairs are selected for merger by using a Kullback-Leibler based metric. Using Runnal's method of reduction, we were able to achieve a factor of 2.77 reduction in a posteriori probability calculations with no loss in accuracy when the original UBM consisted of 256 component densities. When clustering was implemented with a 1024 component UBM, we achieved a computation reduction of 5 with no loss in accuracy and a reduction by a factor of 10 with less than 2.4% relative loss in accuracy.

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A broad range of scientific computation involves the use of difference stencils. In a parallel computing environment, this computation is typically implemented by decomposing the spacial domain, inducing a 'halo exchange' of process-owned boundary data. This approach adheres to the Bulk Synchronous Parallel (BSP) model. Because commonly available architectures provide strong inter-node bandwidth relative to latency costs, many codes 'bulk up' these messages by aggregating data into a message as a means of reducing the number of messages. A renewed focus on non-traditional architectures and architecture features provides new opportunities for exploring alternatives to this programming approach. In this report we describe miniGhost, a 'miniapp' designed for exploration of the capabilities of current as well as emerging and future architectures within the context of these sorts of applications. MiniGhost joins the suite of miniapps developed as part of the Mantevo project.

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This Report presents numerical tables summarizing properties of intrinsic defects in gallium arsenide, GaAs, as computed by density functional theory. This Report serves as a numerical supplement to the results published in: P.A. Schultz and O.A. von Lilienfeld, 'Simple intrinsic defects in GaAs', Modelling Simul. Mater. Sci Eng., Vol. 17, 084007 (2009), and intended for use as reference tables for a defect physics package in device models. The numerical results for density functional theory calculations of properties of simple intrinsic defects in gallium arsenide are presented.

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