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Engineering Mod/Sim Workflow Platform and Shock Physics Exemplar.
Abstract not provided.
Material Model Exemplars - Sandia National Laboratories.
Abstract not provided.
Selecting Exemplars From Document Collections
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Measuring success for a future vision: Defining impact in science gateways/virtual research environments
Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standards in cloud computing platforms, web service architectures, data management tools and cybersecurity. We also present a number of technology advances that could be incorporated in next-generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual Research Environment Interest Group (VRE-IG) of the Research Data Alliance. Thus, community-driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations.
Sensitivity and Uncertainty Workflow of Full System SIERRA Models Supporting High Consequence Applications
Credibility of end-to-end CompSim (Computational Simulation) models and their agile execution requires an expressive framework to describe, communicate and execute complex computational tool chains representing the model. All stakeholders from system engineering and customers through model developers and V&V partners need views and functionalities of the workflow representing the model in a manner that is natural to their discipline. In the milestone and in this report we define workflow as a network of computation simulation activities executed autonomously on a distributed set of computational platforms. The FY19 ASC L2 Milestone (6802) for the Integrated Workflow (IWF) project was designed to integrate and improve existing capabilities or develop new functionalities to provide a wide range of stakeholders a coherent and intuitive platform capable of defining and executing CompSim modeling from analysis workflow definition to complex ensemble calculations. The main goal of the milestone was to advance the integrated workflow capabilities to support the weapon system analysts with a production deployment in FY20. Ensemble calculations supporting program decisions include sensitivity analysis, optimization and uncertainty quantification. The goal of the L2 milestone aligned with the ultimate goal of the IWF project is to foster cultural and technical shift toward and integrated CompSim capability based on automated workflows. Specific deliverables were defined in five broad categories: 1) Infrastructure, including development of distributed-computing workflow capability, 2) integration of Dakota (Sandia's sensitivity, optimization and UQ engine) with SAW (Sandia Analysis Workbench), 3) ARG (Automatic Report Generator introspecting analysis artifacts and generating human-readable extensible and archivable reports), 4) Libraries and Repositories aiding capability reuse, and 5) Exemplars to support training, capturing best practices and stress testing of the platform. A set of exemplars was defined to represent typical weapon system qualification CompSim projects. Analyzing the required capabilities and using the findings to plan implementation of required capabilities ensured optimal allocation of development resources focused on production deployment after the L2 is completed. It was recognized early that the end-to-end modeling applications pose a considerable number of diverse risks, and a formal risk tracking process was implemented. The project leveraged products, capabilities and development tasks of IWF partners. SAW, Dakota, Cubit, Sierra, Slycat, and NGA (NexGen Analytics, a small business) contributed to the integrated platform developed during this milestone effort. New products delivered include: a) NGW (Next Generation Workflow) for robust workflow definition and execution, b) Dakota wizards, editor and results visualization, and c) the automatic report generator ARG. User engagement was initiated early in the development process eliciting concrete requirements and actionable feedback to assure that the integrated CompSim capability will have high user acceptance and impact. The current integrated capabilities have been demonstrated and are continually being tested by a set of exemplars ranging from training scenarios to computationally demanding uncertainty analyses. The integrated workflow platform has been deployed on both SRN (Sandia Restricted Network) and SCN (Sandia Classified Network). Computational platforms where the system has been demonstrated span from Windows (Creo the CAD platform chosen by Sandia) to Trinity HPC (Sierra and CTH solvers). Follow up work will focus on deployment at SNL and other sites in the nuclear enterprise (LLNL, KCNSC), training and consulting support to democratize the analysis agility, process health and knowledge management benefits the NGW platform provides.
Achieving Higher Fidelity Pulsed-Power Simulations Using Advanced Gap Closure Modeling
This project has progressed several physics models in the EMPIRE plasma simulation code to achieve higher fidelity simulations of high-current diode operation in pulsed-power accelerators. In this report, we present details for the following major work products: (1) a set of verification problems covering all key processes involved in gap closure physics has been designed; this suite has facilitated feature vetting and overall model maturation, (2) a new EMPIRE exemplar has been developed: the Radiographic Integrated Test Stand 6 (RITS-6) diode, and (3) An exemplar for the Saturn accelerator exemplar was enabled by the models matured under this work to self-consistently simulate further into the diode pulse than previously possible (bipolar flow regime). These developments have lead to the highest confidence EMPIRE power flow predictions of the Saturn accelerator to date. Additionally, three modeling approaches for simulating electrode plasmas have been investigated. We report on these results and provide recommendations.
Understanding Geometry and Microstructure Interactions In LPBF By Linking Lab Scale Studies To Real Part Case Examples
The mechanical properties derived from simple tensile tests are uniquely important in the design and qualification of load bearing metallic components. The tensile properties in standards for wrought metallic materials are generally accessible for design and simulation engineers, but this is not the case for additively manufactured metals. This work investigates the influence of tensile specimen geometry on the mechanical properties of laser powder bed fusion (LPBF) additively manufactured Ti-6Al-4V, particularly in relation to properties measured from specimens excised from an exemplar part. A comprehensive analysis was conducted across various specimen geometries, considering factors such as thermal history, cross-sectional area, shape, and surface roughness. Key findings reveal that sample size, particularly cross-sectional area, significantly affects reported tensile properties, with ASTM E8 flat and round specimens exhibiting differences in elastic modulus (13%), yield strength (17%), ultimate tensile strength (UTS) (14%), and elongation to failure (11%). Additionally, surface roughness was found to have a limited impact on ASTM round geometries, but it becomes critical in thin-walled and small high-throughput samples. The ASTM flat samples closely matched the properties of samples excised from the exemplar part, underscoring the necessity of testing witness samples that accurately represent end-use conditions. Furthermore, mechanical properties of samples built within the stitch zone of the exemplar part demonstrated reduced ductility, highlighting the importance of laser alignment and qualification in multi-laser additive manufacturing processes. Overall, this study emphasizes the need for careful consideration of specimen geometry and testing conditions to ensure accurate reporting of mechanical properties in LPBF Ti-6Al-4V.
Variational Quantum Chemistry Programs in JaqalPaq
We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.
Soar optical and near-infrared spectroscopic survey of newly discovered massive stars in the periphery of galactic massive star clusters I-NGC 3603
In this work, we present the results of a spectroscopic study of very massive stars (VMSs) found outside the center of the massive stellar cluster NGC 3603. From the analysis of the associated Southern Astrophysical Research (SOAR) Telescope spectroscopic data and related optical–near-IR (NIR) photometry, we confirm the existence of several VMSs in the periphery of NGC 3603. The first group of objects (MTT58, WR42e, and RF7) is composed of three new Galactic exemplars of the OIf*/WN type, all of them with probable initial masses well above 100 M{sub ⊙} and estimated ages of about 1 Myr. Based on our Goodman blue-optical spectrum of another source in our sample (MTT68), we can confirm the previous finding in the NIR of the only other Galactic exemplar (besides HD 93129A) of the O2If* type known to date. Based on its position relative to a set of theoretical isochrones in a Hertzprung–Russel (H–R) diagram, we concluded that the new O2If* star could be one of the most massive (150 M{sub ⊙}) and luminous (M {sub V} = −7.3) O-stars in the Galaxy. Also, another remarkable result is the discovery of a new O2v star (MTT31), which is the first exemplar of that class so far identified in the Milk Way. From its position in the H–R diagram it is found that this new star probably had an initial mass of 80 M{sub ⊙}, as well as an absolute magnitude of M {sub V} = −6.0, corresponding to a luminosity similar to other known O2v stars in the Large Magellanic Cloud. Finally, we also communicate the discovery of a new Galactic O3.5If* star (RFS8) that is quite an intriguing case. Indeed, it is located far to the south of the NGC 3603 center, in apparent isolation at a large radial projected linear distance of ∼62 pc. Its derived luminosity is similar to that of the other O3.5If* (Sh18) found in NGC 3603's innermost region, and the fact that a such high mass star is observed so isolated in the field led us to speculate that perhaps it could have been expelled from the innermost parts of the complex by a close fly-by dynamical encounter with a very massive hard binary system.
The performance evaluation of a new neural network based traffic management scheme for a satellite communication network
A neural-network-based traffic management scheme for a satellite communication network is described. The scheme consists of two levels of management. The front end of the scheme is a derivation of Kohonen's self-organization model to configure maps for the satellite communication network dynamically. The model consists of three stages. The first stage is the pattern recognition task, in which an exemplar map that best meets the current network requirements is selected. The second stage is the analysis of the discrepancy between the chosen exemplar map and the state of the network, and the adaptive modification of the chosen exemplar map to conform closely to the network requirement (input data pattern) by means of Kohonen's self-organization. On the basis of certain performance criteria, whether a new map is generated to replace the original chosen map is decided in the third stage. A state-dependent routing algorithm, which arranges the incoming call to some proper path, is used to make the network more efficient and to lower the call block rate. Simulation results demonstrate that the scheme, which combines self-organization and the state-dependent routing mechanism, provides better performance in terms of call block rate than schemes that only have either the self-organization mechanism or the routing mechanism.
Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.
Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for multivalent batteries based on reactive metals (Mg, Ca) due to their reductive stability. Recent developments in multivalent electrolyte design have produced a variety of new salts for Mg2+ and Ca2+ that test the limits of weak coordination strength and oxidative stability. Such electrolytes have great potential for enabling full-cell cycling of batteries based on these working ions. However, the ion interactions in these electrolytes exhibit significant and non-intuitive concentration relationships. In this work, we investigate a promising exemplar, calcium tetrakis(hexafluoroisopropoxy)borate (Ca(BHFIP)(2)), in the ethereal solvents 1,2-dimethoxyethane (DME) and tetrahydrofuran (THF) across a concentration range of several orders of magnitude. Surprisingly, we find that effective salt dissociation is lower at relatively dilute concentrations (e.g. 0.01 M) than at higher concentrations (e.g. 0.2 M). Combined experimental and computational dielectric and X-ray spectroscopic analyses of the changes occurring in the Ca2+ solvation environment across these concentration regimes reveals a progressive transition from well-defined solvent-separated ion pairs to de-correlated free ions. This transition in ion correlation results in improvements in both conductivity and calcium cycling stability with increased salt concentration. Comparison with previous findings involving more strongly associating salts highlights the generality of this phenomenon, leading to important insight into controlling ion interactions in ether-based multivalent battery electrolytes.
Commentary: The Hash House Harriers and the winding path to materials discovery
Materials science research can be both very demanding and extremely rewarding. In this Commentary, in my own research of new electronic and magnetic materials, I give numerous exemplars of the path followed to materials discovery. I also highlight the parallels between my research experiences with the pastime of running. I hope that my thoughts will help guide junior researchers along the often tortuous and exciting path to new materials and that I can teach them to be open minded and persistent about following new lines of discovery. “No-pain, no-gain” applies to many things in life, running and scientific research being just two examples, but I hope in the case of scientific research that I can convince you the gain normally outweighs the pain.
Fused x-ray and fast neutron CT reconstruction for imaging large and dense objects
Megavolt x-ray computed tomography (CT) is a powerful tool for three-dimensional characterization. However, its utility is limited for large objects composed of high-atomic number (Z) materials, where x rays fail to penetrate. Information from fast neutron CT (FNCT) can complement x-ray CT reconstructions since fast neutrons can more readily penetrate high-Z objects. In this work, we demonstrate a method for combining FNCT and x-ray CT data to create a single reconstruction, more accurate than could be achieved with either x rays or fast neutrons alone. The algorithm was tested on an exemplar comprising multiple concentric, nested cylinders of different materials. Simulated and empirical x-ray CT data were acquired for the exemplar using a 9 MV bremsstrahlung spectrum. Additional simulated and empirical FNCT data were acquired using an accelerator based fast neutron source. The FNCT data were used to synthesize x-ray CT data and augment the x-ray CT data missing due to lack of penetration. This approach mitigates artifacts that would otherwise negatively affect the accuracy and resolution of a single-modality reconstructed volume.
The EB factory project. I. A fast, neural-net-based, general purpose light curve classifier optimized for eclipsing binaries
We describe a new neural-net-based light curve classifier and provide it with documentation as a ready-to-use tool for the community. While optimized for identification and classification of eclipsing binary stars, the classifier is general purpose, and has been developed for speed in the context of upcoming massive surveys such as the Large Synoptic Survey Telescope. A challenge for classifiers in the context of neural-net training and massive data sets is to minimize the number of parameters required to describe each light curve. We show that a simple and fast geometric representation that encodes the overall light curve shape, together with a chi-square parameter to capture higher-order morphology information results in efficient yet robust light curve classification, especially for eclipsing binaries. Testing the classifier on the ASAS light curve database, we achieve a retrieval rate of 98% and a false-positive rate of 2% for eclipsing binaries. We achieve similarly high retrieval rates for most other periodic variable-star classes, including RR Lyrae, Mira, and delta Scuti. However, the classifier currently has difficulty discriminating between different sub-classes of eclipsing binaries, and suffers a relatively low (∼60%) retrieval rate for multi-mode delta Cepheid stars. We find that it is imperative to train the classifier's neural network with exemplars that include the full range of light curve quality to which the classifier will be expected to perform; the classifier performs well on noisy light curves only when trained with noisy exemplars. The classifier source code, ancillary programs, a trained neural net, and a guide for use, are provided.
Benchmarking SARS CoV-2 Infection in the Workplace to Support Continuity of Operations
Objective: The COVID-19 pandemic jeopardizes continuity of operations of workplaces and the health and safety of workers. Exemplar workplace-related SARS-CoV-2 benchmarks are described and illustrated with empirical data. Methods: Benchmarks were collected over a 9-month period on a large workplace (N = 5500+). These ranged from quantitative indices associated with RT-qPCR targeted testing and random surveillance screening, surveillance for new variants of SARS-CoV-2, intensive contact tracing, case management, return to work procedures, to monitoring of antibody seropositive status. Results: Data and analyses substantiated effectiveness of interventions. This was evidenced in suppressed infection rates, rapid case identification and isolation, acceptance of the program by employees, documentation of presumptive immunity, and working relationships with senior management. Conclusions: These SARS-CoV-2 exemplar benchmarks provided an evidence-base for practice and contributed strategically to organizational decisions.
ExaWorks: Workflows for Exascale
Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and integrations, however, are difficult to achieve due to challenges of coordination and deployment of heterogeneous software components on diverse and massive platforms. We present the ExaWorks project, which can address many of these challenges: ExaWorks is leading a co-design process to create a workflow Software Development Toolkit (SDK) consisting of a wide range of workflow management tools that can be composed and interoperate through common interfaces. We describe the initial set of tools and interfaces supported by the SDK, efforts to make them easier to apply to complex science challenges, and examples of their application to exemplar cases. Furthermore, we discuss how our project is working with the workflows community, large computing facilities as well as HPC platform vendors to sustainably address the requirements of workflows at the exascale.