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DOE OSTI2019

Topological Quantum Materials for Quantum Computation

Recent years have seen an explosion in research efforts discovering and understanding novel electronic and optical properties of topological quantum materials (TQMs). In this LDRD, a synergistic effort of materials growth, characterization, electrical-magneto-optical measurements, combined with density functional theory and modeling has been established to address the unique properties of TQMs. Particularly, we have carried out extensive studies in search for Majorana fermions (MFs) in TQMs for topological quantum computation. Moreover, we have focused on three important science questions. 1) How can we controllably tune the properties of TQMs to make them suitable for quantum information applications? 2) What materials parameters are most important for successfully observing MFs in TQMs? 3) Can the physical properties of TQMs be tailored by topological band engineering? Results obtained in this LDRD not only deepen our current knowledge in fundamental quantum physics but also hold great promise for advanced electronic/photonic applications in information technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Neutronics Code Benchmark for Fluoride-Salt-Cooled Reactors

The fluoride-salt-cooled high-temperature reactor (FHR) is an advanced reactor design that aims to improve on the efficiency, cost, safety and non-proliferation security of nuclear energy, while exploiting existing technologies to minimize the design and licensing burden. FHRs share many design features with the high-temperature gas-cooled reactor (HTGR), namely using the same fuel form: a bed of graphite spheres, each with thousands of small coated fuel particles (TRISO) dispersed throughout it. However, rather than using a gas as a coolant, the FHR uses a molten salt which changes the behavior of the system; in particular, from a neutronics perspective, the coolant is no longer effectively transparent to neutrons, but rather contributes both to neutron moderation and absorption. It is difficult to perform exploratory reactor physics experiments for new reactor concepts, as the regulation and cost surrounding a fuel experiment is often highly restrictive and prohibitive. As such, researchers and design engineers must rely heavily on simulation capability to develop a working knowledge for how the reactor physics of a pre-prototypical reactor might behave. It is then essential to have confidence that simulation codes provide credible results. As there are no instances of FHRs deployed to date, nor are there any experimental data available on neutron behavior of pebble fuel immersed in salt, the first step is to perform a code-to-code verification of idealized scenarios that capture the physics involved with an FHR system. This summary describes the development of a code-to-code benchmark for FHR with the purpose of code verification and presents preliminary results. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

DNA parts and gene constructs for plant biodesign

Plant biodesign requires the knowledge of DNA parts (e.g., genes, promoters, terminators), along with their combinations (as gene constructs) linked to engineered traits. DNA parts with validated or predicted functions in plants have been deposited in various online databases. However, these existing databases focus on basic biological functions of individual DNA parts, leaving a gap between basic knowledge and bioengineering applications. To fill this knowledge gap, we have created a user-friendly, open-ended database as a knowledge graph linking DNA parts to gene constructs to traits. This database contains experimentally validated DNA parts and gene constructs documented in peer-reviewed publications. The DNA parts include 1) molecular components with biological functions, such as genes involved in various biological processes (e.g., metabolic and signal transduction pathways) and 2) molecular components with technical functions, such as gene expression, genome engineering and sequence splicing. The gene constructs deposited in this database include both single-gene and multi-gene constructs. This database allows users to submit DNA parts and gene construct compositions linked to engineered traits described in peer-reviewed publications, providing a public digital repository for sharing the biodesign information among the researchers in the fields of plant biotechnology and plant synthetic biology.

plant biodesign synthetic biology gene constructs ↗

DOE OSTI2020

Advanced Engine and Fuel Technologies Annual Progress Report (FY2019)

On behalf of the Vehicle Technologies Office of the U.S. Department of Energy, we are pleased to introduce the Fiscal Year (FY) 2019 Annual Progress Report for the Advanced Engine and Fuel Technologies Program. In support of the Vehicle Technology Office’s goal for future U.S. economic growth, the Program focuses on early-stage research and development to improve understanding of combustion processes, fuel properties, and emissions control technologies, generating knowledge and insight necessary for industry to cost-effectively develop the next generation of engines and fuels. One of the most promising and cost-effective approaches to improving the fuel economy of the U.S. vehicle fleet is to introduce the next generation of higher-efficiency, very-low-emission combustion engines that meet future federal emissions regulations into the passenger and commercial vehicle markets. Advanced fuel formulations that can incorporate non-petroleum-based blending agents could further enhance engine efficiency, reduce greenhouse gas emissions, and provide fuel diversification. Also, innovations in combustion, fuels, emissions control, air control, turbomachinery, and energy recovery could potentially increase fuel economy considerably compared to today’s vehicles. The expected national economic, environmental, and energy security benefits from these next-generation engines and fuels would be significant inasmuch as the majority of vehicles sold over the next several decades will still include an engine. The Program has set the following goals for passenger and commercial vehicle fuel economy improvements. By 2030, increase light-duty engine efficiency to demonstrate 35% improvement in passenger vehicle fuel economy (25% improvement from engine efficiency and 10% from fuel co-optimization) relative to a 2015 baseline vehicle, while meeting the U.S. Environmental Protection Agency Tier 3 Emission and Fuel Standards. By 2030, improve heavy-duty engine efficiency by 35% relative to a 2009 baseline vehicle and identify cost-effective high-performance fuels that can further increase efficiency up to an additional 4%, while meeting prevailing U.S. Environmental Protection Agency emissions standards. The Program utilized advanced combustion processes to increase engine efficiency, resulting in a modeled passenger vehicle fuel economy improvement of 19.4% (over a Model Year 2015 baseline) in FY 2019. This report highlights progress achieved by the Advanced Engine and Fuel Technologies Program during FY 2019. The nature, current focus, and recent progress of the Program are described together with summaries of National Laboratory, industry, and university projects that provide an overview of the exciting work being conducted to address critical technical barriers and challenges to commercializing the next generation of higher-efficiency engine, emissions control, and fuel technologies for passenger and commercial vehicles.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Group-velocity-dispersion engineering of tantala integrated photonics

Designing integrated photonics, especially to leverage Kerr-nonlinear optics, requires accurate and precise knowledge of the refractive index across the visible to infrared spectral ranges. Tantala ( T a 2 O 5 ) is an emerging material platform for integrated photonics and nanophotonics that offers broadband ultralow loss, moderately high nonlinearity, and advantages for scalable and heterogeneous integration. We present refractive index measurements on a thin film of tantala, and we explore the efficacy of this data for group-velocity-dispersion (GVD) engineering with waveguide and ring-resonator devices. In particular, the observed spectral extent of supercontinuum generation in fabricated waveguides and the wavelength dependence of free spectral range (FSR) in optical resonators provide a sensitive test of our integrated photonics design process. Our work opens up new design possibilities with tantala, including with octave-spanning soliton microcombs.

Black, Jennifer A.↗

DOE OSTI2017

Intelligent Weld Manufacturing: Role of Integrated Computational Welding Engineering

A master welder uses his sensory perceptions to evaluate the process and connect them with his/her knowledge base to take the necessary corrective measures with his/her acquired skills to make a good weld. All these actions must take place in real time. Success depends on intuition and skills, and the procedure is labor-intensive and frequently unreliable. The solution is intelligent weld manufacturing. The ultimate goal of intelligent weld manufacturing would involve sensing and control of heat source position, weld temperature, weld penetration, defect formation and ultimately control of microstructure and properties. This involves a solution to a problem (welding) with many highly coupled and nonlinear variables. The trend is to use an emerging tool known as intelligent control. This approach enables the user to choose a desirable end factor such as properties, defect control, or productivity to derive the selection of process parameters such as current, voltage, or speed to provide for appropriate control of the process. Important elements of intelligent manufacturing are sensing and control theory and design, process modeling, and artificial intelligence. Significant progress has been made in all these areas. Integrated computational welding engineering (ICWE) is an emerging field that will aid in the realization of intelligent weld manufacturing. The paper will discuss the progress in process modeling, microstructure, properties, and process control and automation and the importance of ICWE. Also, control and automation strategies for friction stir welding will be discussed.

42 ENGINEERING↗

DOE OSTI2021

Towards Semantic Search in Building Sensor Data

This paper presents a search engine system for sensor time series data and metadata in the context of building management. It takes natural language queries as input, retrieves sensor time series data, ranks them with respect to their relevance to a given query, and visualizes the time series as search results. In addition, the system allows users to interact with the search results: they can define events of interest in the visualized results and search across sensor data for similar events, i.e., the search by example scheme. Quantitative evaluations and user studies demonstrate the value of this system for managing building sensor data.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

Application of Systems Engineering Principles and Techniques in Biological Big Data Analytics: A Review

In the past few decades, we have witnessed tremendous advancements in biology, life sciences and healthcare. These advancements are due in no small part to the big data made available by various high-throughput technologies, the ever-advancing computing power, and the algorithmic advancements in machine learning. Specifically, big data analytics such as statistical and machine learning has become an essential tool in these rapidly developing fields. As a result, the subject has drawn increased attention and many review papers have been published in just the past few years on the subject. Different from all existing reviews, this work focuses on the application of systems, engineering principles and techniques in addressing some of the common challenges in big data analytics for biological, biomedical and healthcare applications. Specifically, this review focuses on the following three key areas in biological big data analytics where systems engineering principles and techniques have been playing important roles: the principle of parsimony in addressing overfitting, the dynamic analysis of biological data, and the role of domain knowledge in biological data analytics.

dynamic analysis↗

DOE OSTI2017

A pilot “big data” education modular curriculum for engineering graduate education: Development and implementation

Engineering higher education increasingly produces data in the volume, variety, velocity, and need for veracity such that the output of the research is considered “Big Data”. While engineering faculty members do conceive of and direct the research producing this data, there may be gaps in faculty members’ knowledge in training graduate and undergraduate research assistants in the management of Big Data. The project described herein details the development of a Big Data education module for a group of graduate researchers and undergraduate research assistants in Electrical and Computer Engineering. This project has the following objectives: to document and describe current data management practices; to identify gaps in knowledge that need to be addressed in order for research assistants to successfully manage Big Data; and to create curricular interventions to address these gaps. This paper details the motivation, relevant literature, research methodology, curricular intervention, and pilot presentation of the module. Results indicate that, generally, students involved in Big Data projects need comprehensive introduction to the topic, which will be most effective when contextualized to the work that they are performing in the research or classroom environment.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Aluminum Clad SNF: Technical Considerations and Challenges for Extended (>50 years) Dry Storage - 1900y

The U.S. Department of Energy (DOE) manages a significant inventory (>13 MTHM) of aluminum clad spent nuclear fuel (ASNF) using a combination of wet and dry storage at three primary sites; Hanford, Idaho National Laboratory (INL), and Savannah River Site (SRS). The majority of this ASNF is generated from U.S. and international research test reactors (RTR), examples include Advanced Test Reactor (ATR) at INL and High-Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). The Obama Administration suspension of the Yucca Mountain repository, issuance of the January 2013 DOE 'Strategy for the Management and Disposal of Used Nuclear Fuel and High-Level Radioactive Waste,' delays in implementing the 'regionalization' SNF approach recommended in the 1995 'Department of Energy Programmatic Spent Nuclear Fuel Management and Idaho National Engineering Laboratory Environmental Restoration and Waste Management Programs Final Environmental Impact Statement,' and limited ASNF processing capability at SRS H-Canyon means that interim storage has become the de-facto strategy for managing ASNF. The 1995 Idaho Settlement Agreement requires the DOE to transfer all SNF stored at INL to interim dry storage prior to December 31, 2023 and wet storage capacity at the SRS is nearing capacity. This situation was recognized by the DOE Spent Nuclear Fuel Working Group (SNFWG) and at its June 2016 meeting formed a ASNF sub-working group comprised subject matter experts to evaluate this area and provide a report of findings. The ASNF sub-working group met many times over several month period to review the engineering and technical basis of existing and planned DOE ASNF dry storage facilities and additional studies on the behavior of ASNF under different conditions, including during reactor service. The ASNF sub-working group focused its review on RTR SNF. Based on these reviews, the ASNF sub-working group identified five knowledge gaps and technical data needs that should be addressed to ensure viability and safety of extended, greater than 50 years, sealed or vented interim dry storage of ASNF. These five areas include; behavior/chemistry of aluminum oxyhydroxide layer in dry storage, radiolytic gas generation properties of aluminum oxyhydroxide layers, effect of episodic breathing and radiolytic generation of corrosive gases during storage, performance of ASNF in existing dry storage systems, and effects of high temperature (>1000 C) drying on chemistry and behavior of aluminum oxyhydroxide layers. The ASNF sub-working group also recommended development of an action plan to identify technical and engineering activities needed to address the knowledge gaps and technical data needs. Results of the ASNF sub-working group are documented in 2017 report 'Aluminum Clad Spent Nuclear Fuel: Technical Considerations and Challenges for Extended (>50 years) Dry Storage,' DOE-ID/RPT-1575. The INL assembled a team comprised of twenty INL and Savannah River National Laboratory SNF management and subject matter experts to develop this action plan. Over the course of 2 months the team worked to develop the action plan. The plan identified and recommended six technical and engineering tasks needed to address the previously identified knowledge gaps and technical data needs. DOE Environmental Management Office of Technology Development is providing funding to the INL to execute these tasks. This paper will present and discuss the results of the ASNF sub-working group, tasks identified in the action plan, and experimental activities underway at INL and SRNL to address the action plan. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Synthetic and systems biology for microbial production of commodity chemicals

The combination of synthetic and systems biology is a powerful framework to study fundamental questions in biology and produce chemicals of immediate practical application such as biofuels, polymers, or therapeutics. However, we cannot yet engineer biological systems as easily and precisely as we engineer physical systems. In this review, we describe the path from the choice of target molecule to scaling production up to commercial volumes. We present and explain some of the current challenges and gaps in our knowledge that must be overcome in order to bring our bioengineering capabilities to the level of other engineering disciplines. Challenges start at molecule selection, where a difficult balance between economic potential and biological feasibility must be struck. Pathway design and construction have recently been revolutionized by next-generation sequencing and exponentially improving DNA synthesis capabilities. Although pathway optimization can be significantly aided by enzyme expression characterization through proteomics, choosing optimal relative protein expression levels for maximum production is still the subject of heuristic, non-systematic approaches. Toxic metabolic intermediates and proteins can significantly affect production, and dynamic pathway regulation emerges as a powerful but yet immature tool to prevent it. Host engineering arises as a much needed complement to pathway engineering for high bioproduct yields; and systems biology approaches such as stoichiometric modeling or growth coupling strategies are required. A final, and often underestimated, challenge is the successful scale up of processes to commercial volumes. Sustained efforts in improving reproducibility and predictability are needed for further development of bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

National Hydropower Fish Passage Database User's Guide and Methodology

Fish passage facilities are used to mitigate the impacts of hydropower dams on migratory fish in rivers, but information on the location, types, and characteristics of this infrastructure is incomplete at a national scale. Researchers at Oak Ridge National Laboratory partnered with federal agency and industry stakeholders to create the first national-scale database of fish passage infrastructure at U.S. hydropower developments. This database contains information of great value to a broad range of stakeholders; it includes fish passage facility engineering characteristics, targeted fish species, operational schedules, and costs. This data resource addresses a large gap in knowledge of the deployment of fish passage technology and is freely available to members of the hydropower community, including federal and state regulators and resource agencies, non-governmental organizations, industry, and other user groups to support project planning and regulatory (re)licensing activities. This database supports the U.S. Department of Energy Water Power Technologies Office objective to develop decision support tools and data resources that improve environmental performance and ensure hydropower’s long-term value to the American public.

13 HYDRO ENERGY↗

DOE OSTI2014

Acquisition of Kerr Dam and Establishment of a Wholesale Power Generation Corporation to Operate It: Hiring of Power market Coordinator and Staff Engineer (Final Report)

This project aimed at supporting one key component of a major multi-step undertaking on the part of the CSKT: the acquisition of the Kerr Hydroelectric project and its subsequent operation as a wholesale power generation facility. This project provided support to kick-start the development of the organizational structure to acquire and operate the facility by acquiring critical expertise necessary for the acquisition by funding in part two key personnel for the first two years of the four-year organizational development process. These individuals provided the Tribes with expert knowledge in the highly specialized areas of resource balancing, power marketing, and hydro-engineering; essential prerequisites to the Tribes' ability to build an organization for the operation of the Kerr Project and to securing financial backing for the acquisition. Goals achieved: • Establishing an efficient and economic conveyance process, and transition plans • Establishing an efficient and effective Tribal wholesale power generation corporation to manage the plant, balance the resources, and market the power from the Kerr Project. The success of this project, which is essential to the Tribes' acquisition of the Kerr Hydroelectric facility, helps to address poverty and unemployment among Tribal members by generating a number of highly skilled and specialized, high-paying Tribal member jobs and providing a stream of income from power sales that will be used for Tribal economic development. Objectives achieved: The project supported the position of Power Plant Operations and Maintenance engineer and power marketing coordinator positions. These are key, in part, to the Tribes' successful acquisition and operation of the facility because they will enable to the Tribes to gain the very specialized expertise required to operate a large wholesale power generation facility. Specific objectives include: Objective 1: Hire a power marketing coordinator to develop and coordinate the appropriate power marketing strategy for the sale of power generated by the operation of Kerr Dam. Objective 2: Hire a staff engineer.

13 HYDRO ENERGY↗

DOE OSTI2022

Knowledge Management: FY22 Los Alamos National Laboratory Hydrothermal Lab for Spent Fuel Campaign R&D

The use of Engineered Barrier Systems (EBS) for spent nuclear fuel disposal is being investigated by the U.S. Department of Energy as a part of the Spent Fuel and Waste Disposition (SFWD) Campaign. Such dry spent fuel canisters would be loaded with fuel bundles, and then transported and stored at a nuclear waste repository. Once the canisters are in place underground, the space between the canister and the wall rock will be filled with bentonite clay. Recent research has prioritized high temperature interactions of EBS materials, including phase transitions in bentonite clay, in order to reduce worker dose and repository cost. Higher temperature (i.e., 200ºC) thermal limits are a new area of investigation by the U.S. and international repository science programs. The hydrothermal experimental laboratory at Los Alamos, consisting of rocking autoclaves and cold seal assemblies, is critical to the campaign and presents a significant temperature / pressure safety hazard. Therefore, working competently and safely with these systems is very important to the knowledge management procedures developed at this laboratory. Therefore, the operation of these two systems (rocking autoclaves and cold seal assemblies) will be discussed first.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

SNF Data Visualization on the Centralized Used Fuel Resource for Information Exchange (CURIE) Website

To better inform stakeholders regarding the nature of spent nuclear fuel (SNF) at utility sites, an online data visualization system has been created for the U.S. Department of Energy's Office of Nuclear Energy (DOENE). The data visualization system is part of the Centralized Used Fuel Resource for Information Exchange (CURIE) website, hosted by the Oak Ridge National Laboratory (ORNL) for DOE-NE. The visualization employs a database that is part of an analysis tool known as the Used Nuclear Fuel Storage, Transportation and Disposal Analysis Resource and Data System (UNF-ST[and]DARDS). Because many of the previous document management and sharing tools related to SNF have been terminated (or are inaccessible), a new tool, the CURIE, was developed for DOE-NE and launched on March 1, 2013 at http://curie.ornl.gov. In addition to supporting DOE SNF programs, CURIE is a national resource that is accessible to industry, vendor, federal, and laboratory partners, as well as other stakeholders. CURIE's architecture was initially based on previous work that supported DOE's Bioenergy Technologies Office on the Bioenergy Knowledge Discovery Framework (KDF). The site uses an open-source search engine, Apache Solr, which provides intuitive search results based on a faceted search method similar to that used by Amazon.com{sup R}. This algorithm helps to ensure that finding documents and data is straightforward. SNF data visualization capability was added to the CURIE website which provides a capability to post and access documents and data related to the management of SNF. CURIE currently maintains over 4,100 documents and the Siting Experience Database (SED), which was developed in response to a near-term recommendation by the Blue Ribbon Commission on America's Nuclear Future (BRC). The SED is a database of the experience that has been gained and relevant documentation that has been produced in efforts to site nuclear waste facilities, both in the US and abroad. Most of these documents are publicly accessible. In addition, CURIE maintains a current calendar of related events, an SNF image gallery, featured documents, and external links to related databases and websites. CURIE also maintains private groups (or communities) to facilitate collaborative development through sharing and editing documents that are not publicly available. There are more than 250 registered users in 23 different communities within CURIE.ORNL has also been developing UNF-ST[and]DARDS to provide a controlled source of technical data for various waste management system analysis/evaluation tools, access to key technical data, and analysis capabilities for characterizing the SNF inventory. UNF-ST[and]DARDS also provides enhanced capabilities to assess safety, risk, and uncertainty throughout the integrated waste management system. This paper describes the UNF-ST[and]DARDS data available for visualization and the associated visualization techniques used by CURIE to display this data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

CIE Update for NERC RSTC (March 2024)

This brief presentation provides a brief overview of Cyber-Informed Engineering (CIE), explains public resources available for CIE application, and reviews current efforts to expand CIE knowledge and use. To be presented to the NERC Reliability and Security Technical Committee at their annual in-person meetings in San Diego, CA.

42 ENGINEERING↗

DOE OSTI2018

Integrated computational materials engineering of corrosion resistant alloys

Structure, composition and surface properties dictate corrosion resistance in any given environment. The degrees of freedom in alloy design are too numerous in emerging materials such as high entropy alloys and bulk metallic glasses for the use of high-throughput methods or trial and error. We review three domains of knowledge that can be applied towards the goal of corrosion resistant alloy (CRA) design: (a) the aggregation of knowledge gained through experience in developing CRAs empirically, (b) data-driven approaches that use descriptive metrics for alloy composition optimization, and (c) first-principles models of elementary processes that regulate corrosion informed by theory and inspired by phenomenological models in the literature. A path forward for integrated computational materials engineering (ICME) of CRAs that unites these three knowledge domains is introduced.

36 MATERIALS SCIENCE↗

DOE OSTI2013

A Posteriori Ontology Engineering for Data-Driven Science

Science—and biology in particular—has a rich tradition in categorical knowledge management. This continues today in the generation and use of formal ontologies. Unfortunately, the link between hard data and ontological content is predominately qualitative, not quantitative. The usual approach is to construct ontologies of qualitative concepts, and then annotate the data to the ontologies. This process has seen great value, yet it is laborious, and the success to which ontologies are managing and organizing the full information content of the data is uncertain. An alternative approach is the converse: use the data itself to quantitatively drive ontology creation. Under this model, one generates ontologies at the time they are needed, allowing them to change as more data influences both their topology and their concept space. We outline a combined approach to achieve this, taking advantage of two technologies, the mathematical approach of Formal Concept Analysis (FCA) and the semantic web technologies of the Web Ontology Language (OWL).

Gessler, Damian Dg↗