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The 2014 Sandia Nonlinear Mechanics and Dynamics Summer Research Institute

A collaborative research institute was organized and held at Sandia Albuquerque for a period of six weeks. This research institute brought together researchers from around the world to work collaboratively on a set of research projects. These research projects included: developing experimental guidelines for studying variability and repeatability of nonlinear structures; decoupling aleatoric and epistemic uncertainty in measurements to improve dynamic predictions; a numerical round robin to assess the performance of five different numerical codes for modeling systems with strong nonlinearities; and an assessment of experimentally derived and numerically derived reduced order models. In addition to the technical collaborations, the institute also included a series of seminars given by both Sandians and external experts, as well as a series of tours and field trips to local places of scientific and engineering importance. This report details both the technical research and the programmatic organization of the 2014 Sandia Nonlinear Mechanics and Dynamics Summer Research Institute.

36 MATERIALS SCIENCE↗

Additive Manufactured Materials Studies

The production of additively manufactured (AM) materials, is a growing technology that potentially offers more cost effective ways to produce metallic components for various uses. Mechanical properties of some AM metals have been studied, but more work is needed to better understand their dynamic properties as a function of orientation. Due to the melting and reheating of molten metal during fabrication, these materials tend to have internal porosity and slightly different microstructures along the weldments and normal to the weldments that may cause the materials to behave differently than their forged counterparts. The AM process builds up a part layer by layer, which provides opportunities to tailor geometry and optimize structural performance in addition to minimizing the amount of material waste for oddly shaped parts, thereby reducing cost. These advanced materials hold great promise for revolutionizing design, fabrication, and assembly of engineered components and could be used for many NNSA-specific applications including armoring complex elements of nuclear weapons, and customized diagnostic components in subcritical experiments. We have conducted materials studies in collaboration with the University of Nevada, Las Vegas (UNLV) as well as Los Alamos National Laboratory (LANL) under our Site-Directed Research and Development program and the Nevada Science Initiative. We are currently placing emphasis on quantifying how dynamic properties are affected by directionality and porosity of the material. A study of dynamic failure events in forged, layered, and additive manufactured (AM) titanium alloy subject to hypervelocity impact was conducted in collaboration with UNLV. Experiments were conducted using a two stage light-gas gun, 0.22-caliber Lexan projectiles, and different types of titanium target plates. A four-channel Photonic Doppler Velocimetry (PDV) system was used to study the free surface velocities to provide an understanding of the different failure mechanisms in these materials. The experimental measurements were used to validate computational simulations, which describe the behavior of these materials under shock. It was determined that AM, forged titanium, and multi-layered stacks produce similar velocity profiles during the early stage of impact, with the AM targets exhibiting spall at lower velocities and the multi-layered stacks exhibiting vibrations between plates. Simulations of solid and layered forged materials provide a good match to experimental data.

36 MATERIALS SCIENCE↗

A Power Application Developer’s Guide to the Common Information Model: An Introduction for Power Systems Engineers and Application Developers – CIM17v40

A key issue in creating the next generation of energy management system (EMS) and advanced distribution management system (ADMS) platforms will be the ability to represent and exchange power system network model data in a consistent manner. To this end, the Common Information Model (CIM) stands out as the only standardized vocabulary (or ontology) for defining power system network models and asset data in a comprehensive, consistent manner across the generation-transmission-distribution boundary. The CIM is freely available to use and extend. The CIM is maintained by the UCAiug (informally known as the CIM User’s Group) under an Apache 2.0 license. The CIM Users Group collaborates with the IEC and other standards communities for the development of technical and informative specifications. Although portions of the information model are referred to by the corresponding IEC standards naming, it is not necessary to purchase any of the IEC standards to use the CIM information model. This document provides a roadmap for power system engineers and application developers not familiar with semantic modeling to start using the CIM for modeling, simulation, optimization, and development of advanced power applications. The key classes needed for defining power system topology and equipment are explained systematically. Key focus areas include modeling of lines, transformers, generators, switching equipment, loads, and distributed energy resources (DERs).

97 MATHEMATICS AND COMPUTING↗

SMART-COM – Scalable Multi-Agent Adaptive Resolution Tools for Collaborative Outage Management

The purpose of this grant was to conduct scientific research and prototype applications to support NPP outage staff in their adaptive decision-making in efficient scheduling and resource allocation while preventing violation of safety technical specifications. The project contributed to scientific knowledge and engineering methods in (1) user interface design, (2) scheduling optimization and risk estimation, and (2) natural language processing that would benefit the nuclear power plants in minimizing schedule overruns and even unexpected shutdowns. The research team conducted site visits at a test reactor facility and an operating nuclear power plant to gather necessary information and inputs for research and development of a software application to support NPP staff in executing their outages. The final software application consisted of three modules. First, the natural language processing module supports interactive processing of technical documentation to build a database for outage staff to query non-permissible actions on system components. This module can alleviate outage staff from reviewing extensive documentation and minimize violation of technical specifications, especially in time-sensitive situations. Second, the schedule optimization module schedules outage activities and compute risk indices that outperform existing software and current practice. This module can reduce completion time of an outage that typically have too many activities for human to optimize based on current practice that does not apply the latest operations research. Finally, the visualization module presents progress and risk information of the overall outage and individual activities, as well as enabling access to the natural language processing and schedule optimization modules. This module can provide outage staff with situation awareness that are necessary to make risk-informed decisions in response to unexpected events during the execution of an outage.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Synthesis of Ionic Ultramicroporous Polymers for Selective Separation of Acetylene from Ethylene

The design of highly stable and efficient porous materials is essential for developing breakthrough hydrocarbon separation methods based on physisorption to replace currently used energy-intensive distillation/absorption technologies. Efforts to develop advanced porous materials such as zeolites, coordination frameworks, and organic polymers have met with limited success. Here, a new class of ionic ultramicroporous polymers (IUPs) with high-density inorganic anions and narrowly distributed ultramicroporosity is reported, which are synthesized by a facile free-radical polymerization using branched and amphiphilic ionic compounds as reactive monomers. A covalent and ionic dual-crosslinking strategy is proposed to manipulate the pore structure of amorphous polymers at the ultramicroporous scale. The IUPs exhibit exceptional selectivity (286.1–474.4) for separating acetylene from ethylene along with high thermal and water stability, collaboratively demonstrated by gas adsorption isotherms and experimental breakthrough curves. Modeling studies unveil the specific binding sites for acetylene capture as well as the interconnected ultramicroporosity for size sieving. Finally, the porosity-engineering protocol used in this work can also be extended to the design of other ultramicroporous materials for the challenging separation of other key gas constituents.

36 MATERIALS SCIENCE↗

Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples

The current gold standard for unambiguous molecular identification in metabolomics analysis is comparing two or more orthogonal properties from the analysis of authentic reference materials (standards) to experimental data acquired in the same laboratory with the same analytical methods. This represents a significant limitation for comprehensive chemical identification of small molecules in complex samples. The process is time-consuming and costly, and the majority of molecules are not yet represented by standards. Thus, there is a need to assemble evidence for the presence of small molecules in complex samples through the use of libraries containing calculated chemical properties. To address this need, we developed a Multi-Attribute Matching Engine (MAME) and a library derived in-part from our in silico Chemical Library Engine (ISiCLE). Here, we describe an initial evaluation of these methods in a blinded analysis of synthetic chemical mixtures as part of the U.S. Environmental Protection Agency’s (EPA) Non-Targeted Analysis Collaborative Trial (ENTACT, Phase 1). For molecules in all mixtures, the initial blinded false negative rate (FNR), false discovery rate (FDR), and accuracy were 57%, 77%, and 91%, respectively. For high evidence scores, the FDR was 35%. After unblinding of the sample compositions, we optimized the scoring parameters to better exploit the available evidence, and increased the accuracy for molecules suspected as present. The final FNR, FDR, and accuracy were 67%, 53%, and 96%, respectively. For high evidence scores, the FDR was 10%. This study demonstrates that multi-attribute matching methods in conjunction with in silico libraries may one day enable reduced reliance on experimentally-derived libraries for building evidence for the presence of molecules in complex samples.

Nunez, Jamie↗

Do Research Software Engineers and Software Engineering Researchers Speak the Same Language?

Anecdotal evidence suggests that research software engineers (RSEs) and software engineering researchers (SERs) often use different terminologies for similar concepts, creating communication challenges. To better understand these divergences, we have started investigating how software engineering fundamentals from the SER community are interpreted within the RSE community, identifying aligned concepts, knowledge gaps, and areas for potential adaptation. In conclusion, our preliminary findings reveal opportunities for mutual learning and collaboration, and our systematic methodology for terminology mapping provides a foundation for a crowdsourced extension and validation in the future.

Kehrer, Timo [Univ. of Bern (Switzerland)] (ORCID:↗

Robotic arm development platform

A robotic arm development platform will provide the tools for SRNL to increase its competency in this area and allow customer demonstrations to be performed so they can visualize how the technology relates to their application. The objective is to set up an adaptable development platform that can easily be re-configured for a variety of demonstrations for collecting data that will help engage the customer. Collaborative robots are designed with built in features allowing them to safely operate alongside employees.

42 ENGINEERING↗

Abstract for CRADA between National Energy Technology Laboratory and Shell International Exploration & Production, Inc

Introducing CO₂ into geothermal systems as a working fluid in reservoirs can enhance geothermal conductivity, production, and pressure maintenance. A cross-disciplinary interaction of geothermal reservoir stimulation and CO₂ utilization satisfies renewable energy demands and operations that support sustainable energy infrastructure. Challenges to implementing CO₂-stimulated geothermal enhancement (CS-GE) include (1) accurately characterizing and imaging CO₂-stimulated geothermal reservoirs; (2) quantitatively inferring CS-GE evolution under current and future engineered conditions for cost effective operations; and (3) monitoring resources by improving observational methods to advance the understanding of complex geothermal systems for sweep efficiency and, ultimately, cost effectiveness. NETL and Shell will collaborate under this CRADA to develop software to image key features, including CO₂-stimulated fracture imaging, CO₂ fluid sweep imaging and heat transfer and exchange imaging by leveraging available datasets and applying advanced Artificial Intelligence/Machine Learning (AI/ML), multi-level data analytics and data/information fusion to better understand the comprehensive mechanisms of CO₂-stimulated geothermal systems.

15 GEOTHERMAL ENERGY↗

Towards Marine Carbon Dioxide Removal (mCDR) Centers of Excellence

A diverse portfolio of carbon dioxide removal (CDR) technologies will be essential to meeting climate goals while supporting sustainable development. In particular, marine carbon dioxide removal (mCDR) methods can help diversify the existing portfolio, which currently relies heavily on engineered direct air capture systems for large-scale atmospheric removals. To fulfill their potential in the CDR ecosystem, these early-stage mCDR technologies require additional research and development. Here, we propose regional mCDR Technology Centers of Excellence that will provide inventors and developers with access to right-scale facilities and engineering expertise that will meet their needs wherever they are on the journey from bench- to pilot-scale development. To support innovation across the technological readiness level spectrum, these Centers will provide collaborative access to ocean-based mCDR testing sites; other opportunities for partnering with multidisciplinary experts in technology development and commercialization; provide meaningful pathways for integrated engagement with local industrial and regulatory systems; and help in developing tailored, impactful community benefit models. Ideal sites are co-located in areas with a favorable natural environment for testing mCDR, well studied baselines, accessible infrastructure for multidisciplinary marine research, and technology commercialization support. As a case study, we offer the Pacific Northwest as particularly suitable for a regional mCDR Technology Center of Excellence given existing and potential growth of all the characteristics of ideal sites listed above, and which could especially benefit from the region’s growing marine climate technology sector. Last, we offer a brief whole-of-government perspective for supporting and regulating these Centers of Excellence, including identification of mCDR Science Centers of Excellence to ensure that the development of mCDR technologies dovetails with much-needed advancements in oceanographic observation and simulation infrastructure.

54 ENVIRONMENTAL SCIENCES↗

2013 R&D 100 Award: Movie-mode electron microscope captures nanoscale

A new instrument developed by LLNL scientists and engineers, the Movie Mode Dynamic Transmission Electron Microscope (MM-DTEM), captures billionth-of-a-meter-scale images with frame rates more than 100,000 times faster than those of conventional techniques. The work was done in collaboration with a Pleasanton-based company, Integrated Dynamic Electron Solutions (IDES) Inc. Using this revolutionary imaging technique, a range of fundamental and technologically important material and biological processes can be captured in action, in complete billionth-of-a-meter detail, for the first time. The primary application of MM-DTEM is the direct observation of fast processes, including microstructural changes, phase transformations and chemical reactions, that shape real-world performance of nanostructured materials and potentially biological entities. The instrument could prove especially valuable in the direct observation of macromolecular interactions, such as protein-protein binding and host-pathogen interactions. While an earlier version of the technology, Single Shot-DTEM, could capture a single snapshot of a rapid process, MM-DTEM captures a multiframe movie that reveals complex sequences of events in detail. It is the only existing technology that can capture multiple electron microscopy images in the span of a single microsecond.

36 MATERIALS SCIENCE↗

THE DARK ENERGY CAMERA

The Dark Energy Camera is a new imager with a 2.°2 diameter field of view mounted at the prime focus of the Victor M. Blanco 4 m telescope on Cerro Tololo near La Serena, Chile. The camera was designed and constructed by the Dark Energy Survey Collaboration and meets or exceeds the stringent requirements designed for the wide-field and supernova surveys for which the collaboration uses it. The camera consists of a five-element optical corrector, seven filters, a shutter with a 60 cm aperture, and a charge-coupled device (CCD) focal plane of 250 μm thick fully depleted CCDs cooled inside a vacuum Dewar. The 570 megapixel focal plane comprises 62 2k × 4k CCDs for imaging and 12 2k × 2k CCDs for guiding and focus. The CCDs have 15 μm × 15 μm pixels with a plate scale of 0.″263 pixel{sup −1}. A hexapod system provides state-of-the-art focus and alignment capability. The camera is read out in 20 s with 6–9 electron readout noise. This paper provides a technical description of the camera's engineering, construction, installation, and current status.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The Science Training Program for Young Italian Physicists and Engineers at Fermilab

The summer training program for Italian undergraduate and graduate students at the Department of Energy (DOE) laboratory of Fermilab (Batavia, Illinois, USA) started in 1984 as a 2 month training program for Italian undergraduate students in physics of the Istituto Nazionale di Fisica Nucleare (INFN) collaborating in the Collider Detector experiment (CDF) at the Fermilab Tevatron proton - antiproton collider. While in 1984 the program involved only 4 physics students from the University of Pisa, in the following years it rapidly grew in scope and size under the management of the Cultural Association of Italians at Fermilab (CAIF). With an average number of 30 trainees/year reached in the last few years, the total number of Italian students hosted at Fermilab since 1984 has exceeded 500 units. Since 2015 the program has been included in the portfolio of the summer courses of the University of Pisa, which acknowledges 6 ECTS to the interns.

Barzi, Emanuela↗

Role of Engine and Driveline Lubricants in Fuel Efficiency - Summary Report

A virtual workshop was held on May 10, 2017, to obtain input from stakeholders on the role that lubricants can contribute to improving the fuel economy of on-road vehicles – with a focus on legacy vehicles. A ThinkTank collaboration tool was used to facilitate collection and real-time analysis of input provided by the participants. Input was in the form of numeric responses on the amount of fuel economy gains that the respondents felt are possible for light duty (LD) and heavy duty (HD) vehicles, the sources of the gains, and the barriers that will need to be addressed to achieve the fuel economy (FE) gains.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

The aerospace, construction/architecture, and transportation manufacturing industries rely heavily on the mass production of near-net shape metallic and composite extrusions. While the production of raw extrusions is a relatively fast process, adding functional features such as holes and slots require additional time, cost, and energy to produce. To compensate for the inherent flexibility of extrusions, conventional machining requires rigid purpose-built fixtures for operations such as trimming, drilling and thinning. This approach requires that the machine tools be as large or larger than the parts themselves. This results in the need for excess shop floor space, energy for auxiliary equipment and motion systems, and significant capital expenditure. Considerable engineering expense and time involved in the designing, building, and proving out of part-specific fixtures for holding the components in specific configurations while machining add to the overall manufacturing cost. The primary objective of the technical collaboration between Oak Ridge National Laboratory and Fairmount Technologies (FT) is to improve the XM-3, a fixtureless CNC milling machine designed by FT. The machine was developed to trim, drill, and thin extrusions without part specific fixturing to make the manufacturing process more efficient and flexible. Dynamic measurements of the existing structure were collected, and modeling efforts were made to evaluate optimal machining parameters for the current system. Areas of improvement to increase the system stiffness, manufacturability, and machining efficiency were evaluated and highlighted for the next generation design. The impact of this effort may enable agile manufacturing across the commercial and defense aerospace industries, and other industries where extrusions are utilized like in the construction, architecture, and transportation industries.

42 ENGINEERING↗