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Shape Optimization for Control and Isolation of Structural Vibrations in Aerospace and Defense Applications

Hardesty, Sean; Kouri, Drew P.; Lindsay, Payton; Ridzal, Denis; Stevens, Brian; Viertel, Ryan

Among the main challenges in shape optimization is the coupling of Finite Element Method (FEM) codes in a way that facilitates efficient computation of shape derivatives. This is particularly difficult with multi-physics problems involving legacy codes, where the costs of implementing and maintaining shape derivative capabilities are prohibitive. There are two mathematically equivalent approaches to computing the shape derivative: the volume method, and the boundary method. Each has a major drawback: the boundary method is less accurate, while the volume method is more invasive to the FEM code. Prior implementations of shape derivatives at Sandia have been based on the volume method. We introduce the strip method, which computes shape derivatives on a strip adjacent to the boundary. The strip method makes code coupling simple. Like the boundary method, it queries the state and adjoint solutions at quadrature nodes, but requires no knowledge of the FEM code implementations. At the same time, it exhibits the higher accuracy of the volume method. The development of the strip method also offers us the opportunity to share some lessons learned about implementing the volume method and boundary method, to show shape optimization results on problems of interest, and to begin addressing the other main challenges at hand: constraints on optimized shapes, and their interplay with optimization algorithms.

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Surrogate Model Development of Spent Fuel Degradation for Repository Performance Assessment

Mariner, Paul; Berg, Timothy M.; Chang, Kyung W.; Debusschere, Bert; Leone, Rosemary C.; Seidl, D.T.

In model simulations of deep geologic repositories, UO2 fuel matrix degradation typically begins as soon as the waste package breaches and groundwater contacts the fuel surface. The initial degradation rate depends on the timing of these events, burnup of the fuel, temperature, and concentrations of dissolved reactants. Estimating the initial rate of degradation is fairly straightforward, but as UO2 corrosion products precipitate on the fuel surface and the movement of dissolved species between the fuel surface and environment is impeded by the precipitated solids, the rate is more difficult to quantify. At that point, calculating the degradation rate becomes a reactive-transport problem in which a large number of equations must be solved by iteration for a large number of grid cells at each time step. The consequence is that repository simulations, which are already expensive, become much more expensive, especially when hundreds or thousands of waste packages breach. The Fuel Matrix Degradation (FMD) model is the process model of the Spent Fuel and Waste Science and Technology (SFWST) campaign of the US Department of Energy (DOE). It calculates spent fuel degradation rates as a function of radiolysis, redox reactions, electrochemical reactions, alteration layer growth, and diffusion of reactants through the alteration layer. Like other similar fuel degradation process models, it is a complicated model requiring a large number of calculations and iterations at each time step.

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Design and Performance of the Solid-State Laser Trigger System for HERMES III

IEEE Transactions on Plasma Science

Grabowski, Theodore C.; Joseph, Nathan; Coffey, Sean; Hughes, Benjamin M.; Tilley, Gary; Archuleta, Guillermo P.; Gutierrez, Daniel; Gutierrez, Ethan D.; Lott, John; Natal, Robert A.; Owens, Israel J.; Santillanes, John M.; Shay, Andrew W.; Smart, Brent E.; Tunell, Cameron K.

The HERMES III accelerator is an 18-20 MeV linear induction accelerator constructed at Sandia National Laboratories in the late 1980s and which continues operation to this day. As part of recent modernization efforts, the laser triggering system on the accelerator has been replaced with a newly designed solid-state system. This system consists of ten Nd:YAG lasers, each having a nominal output energy of 40-45 mJ at a wavelength of 266 nm. The beam from each laser is split such that it triggers two of the Rimfire gas switches on the accelerator. Compared to the previous laser triggering system, this arrangement makes it possible to more readily tailor the final output pulse shape, and overall reliability for the accelerator's operation with these new lasers has increased. The design of this new laser triggering system is presented in this paper, along with details pertaining to the energy budgeting, optical beam paths, and electrical triggering of the lasers. Initial operational data from the HERMES III accelerator using this new triggering system is also presented.

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Sierra/SolidMechanics 4.58 Verification Tests Manual

Merewether, Mark T.; Treweek, Benjamin; Wagman, Ellen B.; Beckwith, Frank; De Frias, Gabriel J.; Koester, Jacob K.; Thomas, Jesse D.; Plews, Julia A.; Belcourt, Kenneth; Manktelow, Kevin; Mosby, Matthew D.; Veilleux, Michael G.; Tupek, Michael R.; Miller, Scott T.; Shelton, Timothy R.; Porter, Vicki L.; Gampert, Scott O.

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

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Sierra/SolidMechanics 4.58 Example Problems Manual

Beckwith, Frank; Belcourt, Kenneth; De Frias, Gabriel J.; Koester, Jacob K.; Manktelow, Kevin; Merewether, Mark T.; Miller, Scott T.; Mosby, Matthew D.; Plews, Julia A.; Porter, Vicki L.; Shelton, Timothy R.; Thomas, Jesse E.; Treweek, Benjamin; Tupek, Michael R.; Veilleux, Michael G.; Wagman, Ellen B.

Presented in this document are tests that exist in the Sierra/SolidMechanics example problem suite, which is a subset of the Sierra/SM regression and performance test suite. These examples showcase common and advanced code capabilities. A wide variety of other regression and verification tests exist in the Sierra/SM test suite that are not included in this manual.

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Diagnosing and Destroying Non-Markovian Noise

Young, Kevin; Bartlett, Stephen; Blume-Kohout, Robin; Gamble, John K.; Lobser, Daniel; Maunz, Peter; Nielsen, Erik N.; Proctor, Timothy J.; Revelle, Melissa C.; Rudinger, Kenneth M.

Nearly every protocol used to analyze the performance of quantum information processors is based on an assumption that the errors experienced by the device during logical operations are constant in time and are insensitive to external contexts. This assumption is pervasive, rarely stated, and almost always wrong. Quantum devices that do behave this way are termed "Markovian:' but nearly every system we have ever probed has displayed drift or crosstalk or memory effects they are all non-Markovian. Strong non-Markovianity introduces spurious effects in characterization protocols and violates assumptions of the fault-tolerance threshold theorems. This SAND report details a three year laboratory-directed research and development (LDRD) project entitled, "Diagnosing and Destroying non-Markovian Noise in Quantum Information Processors." This program was initiated to build tools to study non-Markovian dynamics and quantum systems and develop robust methodologies for eliminating it. The program achieved a number of notable successes, including the first statistically rigorous protocol for identifying and characterizing drift in quantum systems, a formalism for modeling memory effects in quantum devices, and the successful suppression of drift in a Sandia trapped-ion quantum processor.

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Sandia National Laboratories Ecosystem for Open Science: Metadata Schema v0.2 Description

Aur, Katherine A.; Young, Brian A.; Wheeler, Lauren B.; Borden, Rose; Pate, Russel

The Ecosystem for Open Science (eOS) initiative was established in 2019. Its objective is improving openness and sharing of data and information across Defense Nuclear Nonproliferation (DNN) Research and Development (R&D) activities. To support this initiative, the eOS team at Sandia National Laboratories (SNL) developed metadata and data standards and proposed a machine-readable metadata schema. The nuclear explosion monitoring field was selected as a focus area due to its the wide range of pertinent phenomenologies.We developed the DCAT-eOS-AP metadata schema extending the Data Catalog Vocabulary version 2 (DCATv2) standard using an application profile (AP), to fit the needs of multi-disciplinary NA-22 projects. The DCAT-eOS-AP metadata schema describes data at different levels of granularity ranging from general descriptions to more domain-specific granular metadata. Its implementation and serialization is flexible with the ability to include new file or data types. Thus, it will scale with the ever-increasing data management needs of government research. Due to the multitude of phenomenologies represented in the DCAT-eOS-AP schema, we anticipate that it will be easily extensible to various projects across many DOE mission areas. This document describes data management challenges faced within the DNN R&D portfolio and provides insight on how metadata and data standards/guidelines combined with a comprehensive metadata schema can add value to programs throughout the Department of Energy (DOE). It reviews the importance of metadata standards, FAIR (Findability, Accessibility, Interoperability, and Reusability) data principles, and metadata schemas. Additionally, it summarizes input from subject matter experts (SME) at SNL and other National Laboratories that resulted in metadata and data standards/guidelines encompassing domains relevant to NA-22 projects. Finally, we discuss the DCAT-eOS-AP metadata development. Implementation recommendations and future development directions are included for those keen on adopting the DCAT-eOS-AP metadata schema.

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Sierra/SolidMechanics 4.58 Theory Manual

Beckwith, Frank; Belcourt, Kenneth; De Frias, Gabriel J.; Koester, Jacob K.; Manktelow, Kevin; Merewether, Mark T.; Miller, Scott T.; Mosby, Matthew D.; Plews, Julia A.; Porter, Vicki L.; Shelton, Timothy R.; Thomas, Jesse E.; Treweek, Benjamin; Tupek, Michael R.; Veilleux, Michael G.; Wagman, Ellen B.

Presented in this document are the theoretical aspects of capabilities contained in the Sierra/SM code. This manuscript serves as an ideal starting point for understanding the theoretical foundations of the code. For a comprehensive study of these capabilities, the reader is encouraged to explore the many references to scientific articles and textbooks contained in this manual. It is important to point out that some capabilities are still in development and may not be presented in this document. Further updates to this manuscript will be made as these capabilities come closer to production level.

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Liquid-Vapor Coexistence and Critical Point of Mg2SiO4 From Ab Initio Simulations

Geophysical Research Letters

Townsend, Joshua P.; Shohet, Gil; Cochrane, Kyle

Hypervelocity impact-driven vaporization is characteristic of late-stage planet formation. Yet the behavior and properties of liquid-vapor mixtures of planetary materials of interest are typically unknown. Multiphase equations of state used in hydrodynamic simulations of planet impacts therefore lack reliable data for this important phenomenon. Here, we present the first constraints on the liquid-vapor critical point and coexistence phase boundary of Mg2SiO4 computed from ab initio molecular dynamics simulations. We found that the vapor is depleted in magnesium and enriched in silica and oxygen, while the coexisting liquid is enriched in magnesium and depleted in oxygen, from which we infer vaporization is incongruent. The critical point was estimated from an equation of state fit to the data. The results are in line with recent calculations of MgSiO3 and together confirm that extant multiphase equation of state (EOS) models used in planetary accretion modeling significantly underestimate the amount of supercritical material postimpact.

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Characterization and Sampling of Ultralow Permeability Geomaterials using Electrokinetics (LDRD Final Report 209234)

Kuhlman, Kristopher L.; Mills, Melissa M.; Priya, Pikee; Aluru, Narayana

This final report on Laboratory Directed Research and Development (LDRD) project 209234 presents background material for electrokinetics at the pore and porous media scales. We present some theoretical developments related to uncoupling electrokinetic flow solutions, from a manuscript recently accepted into Mathematical Geosciences for publication. We present a summary of two pore-scale modeling efforts undertaken as part of the academic alliance with University of Illinois, resulting in one already submitted journal publication to Transport in Porous Media and another in preparation for submission to a journal. We finally show the laboratory apparatus built in Laboratory B59 in Building 823 and discuss some of the issues that occurred with it.

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Granular packings with sliding, rolling, and twisting friction

Physical Review E

Santos, Andrew; Bolintineanu, Dan S.; Grest, Gary S.; Lechman, Jeremy B.; Plimpton, Steven J.; Srivastava, Ishan; Silbert, Leonardo E.

Intuition tells us that a rolling or spinning sphere will eventually stop due to the presence of friction and other dissipative interactions. The resistance to rolling and spinning or twisting torque that stops a sphere also changes the microstructure of a granular packing of frictional spheres by increasing the number of constraints on the degrees of freedom of motion. We perform discrete element modeling simulations to construct sphere packings implementing a range of frictional constraints under a pressure-controlled protocol. Mechanically stable packings are achievable at volume fractions and average coordination numbers as low as 0.53 and 2.5, respectively, when the particles experience high resistance to sliding, rolling, and twisting. Only when the particle model includes rolling and twisting friction were experimental volume fractions reproduced.

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Topos semantics for a higher-order temporal logic of actions

Electronic Proceedings in Theoretical Computer Science, EPTCS

Johnson-Freyd, Philip; Aytac, Jon; Hulette, Geoffrey

TLA is a popular temporal logic for writing stuttering-invariant specifications of digital systems. However, TLA lacks higher-order features useful for specifying modern software written in higherorder programming languages.We use categorical techniques to recast a real-time semantics for TLA in terms of the actions of a group of time dilations, or "stutters, "and an extension by a monoid incorporating delays, or "falters."Via the geometric morphism of the associated presheaf topoi induced by the inclusion of stutters into falters, we construct the first model of a higher-order TLA.

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Applying Configurational Complexity to the 2D Ruddlesden–Popper Crystal Structure

ACS Nano

Lu, Ping

The layered Ruddlesden–Popper crystal structure can host a broad range of functionally important behaviors. In this work, we establish extraordinary configurational disorder in a layered Ruddlesden–Popper (RP) structure using entropy stabilization assisted synthesis. A protype A2CuO4 RP cuprate oxide with five cations on the A-site sublattice is designed and fabricated into epitaxial single crystal films using pulsed laser deposition. When grown on a near lattice matched substrate, the (La0.2Pr0.2Nd0.2Sm0.2Eu0.2)2CuO4 film features a T'-type RP structure with uniform A-site cation mixing and square-planar CuO4 units. These observations are made with a range of combined characterizations using X-ray diffraction, atomic-resolution scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray absorption spectroscopy measurements. It is further found that heteroepitaxial strain plays an important role in crystal phase formation during synthesis. Compressive strain over ~1.5% results in the formation of a non-RP cubic phase consistent with a CuX2O4 spinel structure. The ability to manipulate configurational complexity and move between 2D layered RP and 3D cubic crystal structures in cuprate and related materials promises to enable flexible design strategies for a range of functionalities, such as magnetoresistance, unconventional superconductivity, ferroelectricity, catalysis, and ion transport.

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Microstructural development in DED stainless steels: applying welding models to elucidate the impact of processing and alloy composition

Journal of Materials Science

Smith, Thale R.; Sugar, Joshua D.; San Marchi, Chris; Schoenung, Julie M.

Austenitic stainless steel microstructures produced by directed energy deposition (DED)are analogous to those developed during welding, particularly high energy density welding. To better understand microstructural development during DED, theories of microstructural evolution,which have been established to contextualize weld microstructures, are applied in this study to microstructural development in DED austenitic stainless steels. Phenomenological welding models that describe the development of oxide inclusions, compositional microsegregation, ferrite,matrix austenite grains, and dislocation substructures are utilized to clarify microstructural evolution during deposition of austenitic stainless steels. Two different alloys, 304L and 316L, arecompared to demonstrate the broad applicability of this framework for understanding microstmctural development during the DED process. Despite differences in grain morphology and solidification mode for these two alloys (which can be attributed to compositional differences),similar tensile properties are achieved. It is the fine-scale compositional segregation and dislocation structures that ultimately determine the strength of these materials. The evolution of microsegregation and dislocation structures is shown to be dependent on the rapid solidification and thermomechanical history of the DED processing method and not the composition of the starting material.

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Near-Zero Power MOF-Based Sensors for NO2 Detection

Advanced Functional Materials

Small, Leo J.; Henkelis, Susan; Rademacher, David X.; Schindelholz, Mara E.; Krumhansl, James L.; Vogel, Dayton J.; Nenoff, Tina M.

Detection and capture of toxic nitrogen oxides (NOx) is important for emissions control of exhaust gases and general public health. The ability to directly electrically detect trace (0.5–5 ppm) NO2 by a metal–organic framework (MOF)-74-based sensor at relatively low temperatures (50 °C) is demonstrated via changes in electrical properties of M-MOF-74, M = Co, Mg, Ni. The magnitude of the change is ordered Ni > Co > Mg and explained by each variant's NO2 adsorption capacity and specific chemical interaction. Ni-MOF-74 provides the highest sensitivity to NO2; a 725× decrease in resistance at 5 ppm NO2 and detection limit <0.5 ppm, levels relevant for industry and public health. Furthermore, the Ni-MOF-74-based sensor is selective to NO2 over N2, SO2, and air. Linking this fundamental research with future technologies, the high impedance of MOF-74 enables applications requiring a near-zero power sensor or dosimeter, with the active material drawing <15 pW for a macroscale device 35 mm2 with 0.8 mg MOF-74. Finally, this represents a 104–106× decrease in power consumption compared to other MOF sensors and demonstrates the potential for MOFs as active components for long-lived, near-zero power chemical sensors in smart industrial systems and the internet of things.

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Electric Field Imaging Using Polarized Neutrons

Physical Review Letters

Jau, Yuan-Yu

We experimentally demonstrate that electrically neutral particles, neutrons, can be used to directly visualize the electrostatic field inside a target volume that can be physically isolated or occupied. Electric field images are obtained using a spin-polarized neutron beam with a recently developed polarimetry method for polychromatic beams that permits detection of a small angular change in spin orientation. This Letter may enable a new diagnostic technique sensitive to the structure of electric potential, electric polarization, charge distribution, and dielectric constant by imaging spatially dependent electric fields in objects that cannot be accessed by other probes.

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Revisiting the Effects of Xenon on Urate Oxidase and Tissue Plasminogen Activator: No Evidence for Inhibition by Noble Gases

Frontiers in Molecular Biosciences

Cahill, Jesse; Ruffing, Anne R.

Although chemically inert, Xe and other noble gases have been shown to have functional effects on biological systems. For example, Xe is a powerful anesthetic with neuroprotective properties. Recent reports have claimed that Xe inhibits the activity of tissue plasminogen activator (tPA) and urate oxidase (UOX), indicating that the use of Xe as an anesthetic may have undesirable side effects. Here, we revisited the methods used to demonstrate Xe inhibition of UOX and tPA, testing both indirect and direct gas delivery methods with variable bubble sizes and gas flowrates. Our results indicate that Xe or Kr do not affect the activity of UOX or tPA and that the previously reported inhibition is due to protein damage attendant to directly bubbling gases into protein solutions. The lack of evidence to support Xe inhibition of UOX or tPA alleviates concerns regarding possible side effects for the clinical application of Xe as an anesthetic. Furthermore, this study illustrates the importance of using indirect methods of gas dissolution for studying gas-protein interactions in aqueous solution.

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Turbulence/flame/wall interactions in non-premixed inclined slot-jet flames impinging at a wall using direct numerical simulation

Proceedings of the Combustion Institute

Wang, Haiou; Chen, Guo; Luo, Kun; Hawkes, Evatt R.; Chen, Jacqueline H.; Fan, Jianren

In this paper, three-dimensional turbulent non-premixed oblique slot-jet flames impinging at a wall were investigated using direct numerical simulation (DNS). Two cases are considered with the Damköhler number (Da) of case A being twice that of case B. A 17 species and 73-step mechanism for methane combustion was employed in the simulations. It was found that flame extinction in case B is more prominent compared to case A. Reignition in the lower branch of combustion for case A occurs when the scalar dissipation rate relaxes, while no reignition occurs in the lower branch for case B due to excessive scalar dissipation rate. A method was proposed to identify the flame quenching edges of turbulent non-premixed flames in wall-bounded flows based on the intersections of mixture fraction and OH mass fraction iso-surfaces. The flame/wall interactions were examined in terms of the quenching distance and the wall heat flux along the quenching edges. There is essentially no flame/wall interaction in case B due to the extinction caused by excessive turbulent mixing. In contrast, significant interactions between flames and the wall are observed in case A. The quenching distance is found to be negatively correlated with wall heat flux as previously reported in turbulent premixed flames. The influence of chemical reactions and wall on flow topologies was identified. The FS/U and FC/U topologies are found near flame edges, and the NNN/U topology appears when reignition occurs. The vortex-dominant topologies, FC/U and FS/S, play an increasingly important role as the jet turbulence develops.

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Using modularity to segment binary code

Skryzalin, Jacek; Chivers, Daniel

We consider the problem of recovering program structure from compiled binary code. We first extract the call graph and layout of functions in memory from the compiled code and represent this information in a graphical format. We then employ Louvain's modularity algorithm to identify clusters of functions that are considered to be related. We find that the quality and properties of clusters extracted by our technique are greatly impacted by the relative importance we assign to the call graph and the ordering of functions in memory.

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Interlaboratory Study of Digital Volume Correlation Error Due to X-Ray Computed Tomography Equipment and Scan Parameters: an Update from the DVC Challenge

Experimental Mechanics

Jin, Helena; Croom, Brendan P.

Background: The quality of Digital Volume Correlation (DVC) full-field displacement measurements depends directly on the characteristics of the X-ray Computed Tomography (XCT) equipment, and scan procedures used to acquire the tomographic images. Objective: In this work, we seek to experimentally study the effects of XCT equipment and tomographic scan procedures on the quality of these images for DVC analysis, and to survey the level of DVC error that may be achieved using standard XCT operating procedures. Methods: Six participants in an interlaboratory study acquired high-quality XCT scans of a syntactic foam before and after rigid body motion. The resulting images were correlated using commercial DVC software to quantify error sources due to random image noise, reconstruction artifacts, as well as systematic spatial or temporal distortion. Results: In the absence of rigid body motion, the standard deviation of the displacement measurements ranged from 0.012 to 0.043 voxels using a moderate subvolume size, indicating that subvoxel measurement resolution could readily be achieved with a variety of XCT equipment and scan recipes. Comparison of consecutive scans without rigid body motion showed transient dilatational displacement gradients due to self-heating of the X-ray source and/or thermal expansion of the foam. Evaluation of the scans after rigid body motion showed significant, machine-specific spatial distortion in the displacement fields of up to 0.5 voxels; new approaches to remove this error need to be developed. Conclusions: Analysis of the scan protocols used in the interlaboratory study, as well as a complementary parametric sensitivity study, showed that the DVC error was strongly influenced by the XCT equipment, but could be mitigated by adjusting the total scan duration.

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Retinal-inspired method and system for improved detection

Chance, Frances S.; Warrender, Christina E.

The present disclosure provides a method and device for filtering sensor data. Signals from an array of sensor pixels are received and checked for changes in pixel values. Motion is detected based on the changes in pixel values, and motion output signals are transmitted to a processing station. If the sum of correlated changes in pixel values across a predetermined field of view exceeds a predetermined value, indicating sensor jitter, the motion output signals are suppressed. If a sum of motion values within a defined subsection of the field of view exceeds a predetermined threshold, indicating the presence of a large object of no interest, the motion output signals are suppressed for that subsection.

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Update to Transportation Analysis for the Waste Isolation Pilot Plant

Kalinina, Elena A.; Kalan, Robert J.; Ammerman, Douglas; Farnum, Cathy O.; Lujan, Lucas A.; Maheras, Steven

The goal of this transportation analysis (TA) is to update the 2008 TA in order to evaluate the impacts associated with the transportation of transuranic (TRU) waste from waste generator sites to the Waste Isolation Pilot Plant (WIPP) facility and from waste generator sites to the Idaho National Laboratory (INL).

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Fast rise breakdown in dielectric filled air gap for surge protection

Journal of Applied Physics

Yang, Pin; Sorenson, Josef D.; Foulk, James W.; Foulk, James W.; Moffatt, W.C.

Electric discharge across an air gap can be self-healing, providing a unique capability for repetitive, fast, high-voltage/current switching applications through arc conduction. Furthermore, incorporating dielectric granules in the air gap stimulates gas ionization, which lowers the breakdown voltage and narrows breakdown voltage distribution, thereby enabling engineered surge protection from multiple lightning strikes on aerospace vehicles and sensitive solid-state electronics in critical systems. This study investigates the effect of the permittivity of dielectric granules, gap filling, surface roughness, and metal work function on fast-rising, high-voltage breakdowns. In addition to the air gap width, these factors play important roles in gas ionization, field concentration, and initiation of electrical discharge and arcing. Therefore, they could potentially be used to control and narrow operational breakdown voltages for practical applications. Additionally, a modified Langevin-Debye model is developed to correlate the breakdown voltage and the permittivity of the dielectric filler. These investigations identify and highlight key underpinning mechanisms governing the gas discharge behavior across a dielectric filled air gap during voltage surge events.

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Tin-based ionic chaperone phases to improve low temperature molten sodium-NaSICON interfaces

Journal of Materials Chemistry A

Gross, Martha S.; Small, Leo J.; Peretti, Amanda S.; Percival, Stephen J.; Rodriguez, Mark A.; Spoerke, Erik D.

High temperature operation of molten sodium batteries impacts cost, reliability, and lifetime, and has limited the widespread adoption of these grid-scale energy storage technologies. Poor charge transfer and high interfacial resistance between molten sodium and solid-state electrolytes, however, prevents the operation of molten sodium batteries at low temperatures. Here, in situ formation of tin-based chaperone phases on solid state NaSICON ion conductor surfaces is shown in this work to greatly improve charge transfer and lower interfacial resistance in sodium symmetric cells operated at 110 °C at current densities up to an aggressive 50 mA cm-2. It is shown that static wetting testing, as measured by the contact angle of molten sodium on NaSICON, does not accurately predict battery performance due to the dynamic formation of a chaperone NaSn phase during cycling. This work demonstrates the promise of sodium intermetallic-forming coatings for the advancement of low temperature molten sodium batteries by improved mating of sodium-NaSICON surfaces and reduced interfacial resistance.

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Ultrasonic communication through a metallic barrier: Transmission modeling and crosstalk minimization

IEEE International Ultrasonics Symposium, IUS

Sugino, Christopher; Gerbe, Romain; Reinke, Charles M.; Ruzzene, Massimo; Erturk, Alper; El-Kady, Ihab F.

For systems that require complete metallic enclosures (e.g., containment buildings for nuclear reactors), it is impossible to access interior sensors and equipment using standard electromagnetic techniques. A viable way to communicate and supply power through metallic barriers is the use of elastic waves and ultrasonic transducers, introducing several design challenges that must be addressed. The objective of this work is to investigate the use of piezoelectric transducers for both sending and receiving power and data through a metallic barrier using elastic waves at ultrasonic frequencies above 1 MHz. High-fidelity numerical and simplified analytical models are developed for ultrasonic transmission and novel strategies are explored to eliminate crosstalk between channels.

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Summer Proceedings 2019

Parks, Michael L.; Powell, Michael J.

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

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Risk-averse optimal control of semilinear elliptic PDEs

ESAIM: Control, Optimisation and Calculus of Variations

Kouri, Drew P.; Surowiec, Thomas

In this paper, we consider the optimal control of semilinear elliptic PDEs with random inputs. These problems are often nonconvex, infinite-dimensional stochastic optimization problems for which we employ risk measures to quantify the implicit uncertainty in the objective function. In contrast to previous works in uncertainty quantification and stochastic optimization, we provide a rigorous mathematical analysis demonstrating higher solution regularity (in stochastic state space), continuity and differentiability of the control-to-state map, and existence, regularity and continuity properties of the control-to-adjoint map. Our proofs make use of existing techniques from PDE-constrained optimization as well as concepts from the theory of measurable multifunctions. We illustrate our theoretical results with two numerical examples motivated by the optimal doping of semiconductor devices.

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Enhanced sulfur dioxide adsorption in UiO-66 through crystal engineering and chalcogen bonding

Crystal Growth and Design

Nenoff, Tina M.; Walton, Ian; Chen, Carmen; Rimsza, Jessica M.; Walton, Krista S.

Adsorption of corrosive SO2 gas occurs in metal-organic frameworks (MOFs) including UiO-66. Improvements in SO2 capacity is obtained through the incorporation of residual modulators in the UiO-66 framework by introducing new binding sites in the material, through residual modulators. Four residual modulators were investigated (acetic acid, trifluoroacetic acid, 3-DMAP acid, cyanoacetic acid), and the UiO-66 framework modulated with cyanoacetic acid exhibited nearly twice the SO2 uptake for the 18:1 modulator/linker synthesis ratio compared with other modulated UiO-66 structures. Density functional theory investigations confirmed that targeted host-guest interactions were maintained after the modulator was incorporated into the framework. The strongest binding energy was between SO2 and cyanoacetic acid, consistent with dynamic SO2 adsorption data, and identified contributions from both the SO2 reacting with the residual modulator and the coordinating linkers. The successful increase in dynamic SO2 capacity illustrates how often-overlooked non-covalent interactions can be used in targeted adsorption applications. Further investigation into weak electrostatic interactions for adsorption properties is also needed to advance the potential selectivity and capacity in the adsorption sphere.

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On mixed-integer programming formulations for the unit commitment problem

INFORMS Journal on Computing

Knueven, Bernard; Ostrowski, James; Watson, Jean-Paul

We provide a comprehensive overview of mixed-integer programming formulations for the unit commitment (UC) problem. UC formulations have been an especially active area of research over the past 12 years due to their practical importance in power grid operations, and this paper serves as a capstone for this line of work. We additionally provide publicly available reference implementations of all formulations examined. We computationally test existing and novel UC formulations on a suite of instances drawn from both academic and real-world data sources. Driven by our computational experience from this and previous work, we contribute some additional formulations for both generator production upper bounds and piecewise linear production costs. By composing new UC formulations using existing components found in the literature and new components introduced in this paper, we demonstrate that performance can be significantly improved—and in the process, we identify a new state-of-the-art UC formulation.

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Prediction of the evolution of the stress field of polycrystals undergoing elastic-plastic deformation with a hybrid neural network model

Machine Learning: Science and Technology

Jones, Reese E.; Frankel, A.; Tachida, Kousuke K.

Crystal plasticity theory is often employed to predict the mesoscopic states of polycrystalline metals, and is well-known to be costly to simulate. Using a neural network with convolutional layers encoding correlations in time and space, we were able to predict the evolution of the dominant component of the stress field given only the initial microstructure and external loading. In comparison to our recent work, we were able to predict not only the spatial average of the stress response but the evolution of the field itself. We show that the stress fields and their rates are in good agreement with the two dimensional crystal plasticity data and have no visible artifacts. Furthermore the distribution of stress throughout the elastic to fully plastic transition match the truth provided by held out crystal plasticity data. Lastly we demonstrate the efficacy of the trained model in material characterization and optimization tasks.

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Assessing DER network cybersecurity defences in a power-communication co-simulation environment

IET Cyber-Physical Systems: Theory and Applications

Johnson, Jay

Increasing penetrations of interoperable distributed energy resources (DER) in the electric power system are expanding the power system attack surface. Maloperation or malicious control of DER equipment can now cause substantial disturbances to grid operations. Fortunately, many options exist to defend and limit adversary impact on these newly-created DER communication networks, which typically traverse the public internet. However, implementing these security features will increase communication latency, thereby adversely impacting real-time DER grid support service effectiveness. In this work, a collection of software tools called SCEPTRE was used to create a co-simulation environment where SunSpec-compliant photovoltaic inverters were deployed as virtual machines and interconnected to simulated communication network equipment. Network segmentation, encryption, and moving target defence security features were deployed on the control network to evaluate their influence on cybersecurity metrics and power system performance. The results indicated that adding these security features did not impact DER-based grid control systems but improved the cybersecurity posture of the network when implemented appropriately.

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Sierra/SolidMechanics 4.58. Capabilities In Development

Merewether, Mark T.; Treweek, Benjamin; Wagman, Ellen B.; Beckwith, Frank; De Frias, Gabriel J.; Koester, Jacob K.; Thomas, Jesse D.; Plews, Julia A.; Belcourt, Kenneth; Manktelow, Kevin; Mosby, Matthew D.; Veilleux, Michael G.; Tupek, Michael R.; Miller, Scott T.; Shelton, Timothy R.; Porter, Vicki L.; Gampert, Scott O.

This user’s guide documents capabilities in Sierra/SolidMechanics which remain “in-development” and thus are not tested and hardened to the standards of capabilities listed in Sierra/SM 4.58 User’s Guide. Capabilities documented herein are available in Sierra/SM for experimental use only until their official release. These capabilities include, but are not limited to, novel discretization approaches such as peridynamics and the reproducing kernel particle method (RKPM), numerical fracture and failure modeling aids such as the extended finite element method (XFEM) and /-integral, explicit time step control techniques, dynamic mesh rebalancing, as well as a variety of new material models and finite element formulations

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Heterogeneous Integration of Silicon Electronics and Compound Semiconductor Optoelectronics for Miniature RF Photonic Transceivers

Nordquist, Christopher D.; Skogen, Erik J.; Fortuna, Seth A.; Hollowell, Andrew E.; Hemmady, Caroline S.; Foulk, James W.; Forbes, Travis; Wood, Michael G.; Jordan, Matthew; Dallo, Henry J.; Mcclain, Jaime; Lepkowski, Stefan; Alford, Charles; Peake, Gregory M.; Pomerene, Andrew; Long, Christopher J.; Serkland, Darwin K.; Dean, Kenneth A.

Abstract not provided.

Additive Manufacturing of MITL's and Convolutes

Rose, Charles E.; Whetten, Shaun R.; Mahaffey, Jacob T.; Simpson, Sean; Saiz, David J.; Puckett, Raymond V.

Stockpile stewardship requires accurate and predictive models relying on the generation of extreme environments which is both incredibly difficult and profoundly necessary. Next generation pulsed power facilities (NGPPF), where these environments are created, may require a paradigm shift in equipment engineering/manufacture to fulfill this need. Therefore, this research aims to investigate the limitations, capabilities and efficacy of leveraging advancements in the field of additive manufacturing (AM) in order to produce novel power flow components for NGPPFs. This work focused on commercial 3D metal AM equipment producing several prototypes addressing prescient needs/shortcomings, and a technique wherein a lightweight polymer core is metalized. Ultimately, commercial 3D metal AM is considered a viable path forward but would require a sizeable investment and does not currently support the scale and complexity necessary for NGPPFs. Moreover, initial results from our composite technique are promising and is considered a realizable path forward given further investigation.

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Results 15601–15700 of 99,299
Results 15601–15700 of 99,299