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All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Binary Black Holes, Gravitational Waves, and Numerical Relativity

The final merger of two black holes releases a tremendous amount of energy and is one of the brightest sources in the gravitational wave sky. Observing these sources with gravitational wave detectors requires that we know the radiation waveforms they emit. Since these mergers take place in regions of very strong gravitational fields, we need to solve Einstein's equations of general relativity on a computer in order to calculate these waveforms. For more than 30 years, scientists have tried to compute these waveforms using the methods of numerical relativity. The resulting computer codes have been plagued by instabilities, causing them to crash well before the black holes in the binary could complete even a single orbit. Recently this situation has changed dramatically, with a series of amazing breakthroughs. This talk will take you on this quest for the holy grail of numerical relativity, showing how a spacetime is constructed on a computer to build a simulation laboratory for binary black hole mergers. We will focus on the recent advances that are revealing these waveforms, and the dramatic new potential for discoveries that arises when these sources will be observed by LIGO and LISA.

Centrella, Joan↗
NASA NTRS2010

Computing Cosmic Cataclysms

The final merger of two black holes releases a tremendous amount of energy, more than the combined light from all the stars in the visible universe. This energy is emitted in the form of gravitational waves, and observing these sources with gravitational wave detectors requires that we know the pattern or fingerprint of the radiation emitted. Since black hole mergers take place in regions of extreme gravitational fields, we need to solve Einstein's equations of general relativity on a computer in order to calculate these wave patterns. For more than 30 years, scientists have tried to compute these wave patterns. However, their computer codes have been plagued by problems that caused them to crash. This situation has changed dramatically in the past few years, with a series of amazing breakthroughs. This talk will take you on this quest for these gravitational wave patterns, showing how a spacetime is constructed on a computer to build a simulation laboratory for binary black hole mergers. We will focus on the recent advances that are revealing these waveforms, and the dramatic new potential for discoveries that arises when these sources will be observed.

Centrella, Joan M.↗
DOE OSTI2024

Building Stock Models for Embodied Carbon Emissions—A Review of a Nascent Field

Building stock modeling emerges as a critical tool in the strategic reduction of embodied carbon emissions, which is pivotal in reshaping the evolving construction sector. This review provides an overall view of modern methodologies in building stock modeling, homing in on the nuances of embodied carbon analysis in construction. Examining 23 seminal papers, our study delineates two primary modeling paradigms—top-down and bottom-up—each further compartmentalized into five innovative methods. This study points out the challenges of data scarcity and computational demands, advocating for methodological advancements that promise to refine the precision of building stock models. A groundbreaking trend in recent research is the incorporation of machine learning algorithms, which have demonstrated remarkable capacity, improving stock classification accuracy by 25% and urban material quantification by 40%. Furthermore, the application of remote sensing has revolutionized data acquisition, enhancing data richness by a factor of five. This review offers a critical examination of current practices and charts a course toward an environmentally prudent future. It underscores the transformative impact of building stock modeling in driving ecological stewardship in the construction industry, positioning it as a cornerstone in the quest for sustainability and its significant contribution toward the grand vision of an eco-efficient built environment.

Hu, Ming (ORCID:0000000325831161)↗
DOE OSTI2020

Summary Overview of Content Guidance For Early Site Permit Applications

The Early Site Permit (ESP) process offered under Title 10 Code of Federal Regulations (CFR) Part 52, Subpart A, was promulgated by the Nuclear Regulatory Commission (NRC) in 1989 to address industry concerns with the former licensing process under 10 CFR Part 50. Previously, the licensing process required large expenditures of time and money by applicants well before key site specific environmental, safety, and emergency planning issues could be resolved. As envisioned, the ESP process is meant to resolve these issues well in advance of when a decision is made to build a nuclear power facility and before substantial capital is invested in the construction of a new nuclear facility. The ESP application is required to provide design information pertaining to structures, systems, and components along with site-specific parameters (such as meteorology, demographics, and hydrology) and address site safety, environmental protection, and emergency planning. Although an ESP applicant does not need to specify a particular nuclear plant design, as in construction permit applications, it does need to provide sufficient surrogate design information (developed to bound the nuclear plant design(s) that are being considered by the applicant) so that the NRC can make a determination on the acceptability of the site and the environmental impacts, and determine whether designs bounded by the surrogate design information provided by the applicant can be qualified for the proposed site.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Explore the Techno-Economic Viability of Using Large-Scale Additive Manufacturing (AM) For High-Performance Windows

Use of 3D printing, or additive manufacturing (AM) technology, in window design and construction is an under-explored area of research. Given the rapid advancements in AM technology and the potential for AM to address significant challenges associated with window design and manufacturing, there was a need to explore the feasibility of using AM technology. Alcoa’s Kawneer (Alcoa Building and Construction Systems) partnered with Oak Ridge National Laboratory’s (ORNL) Manufacturing Demonstration Facility (MDF) to explore the technical and commercial viability of large-scale 3D printing technologies with Kawneer’s AM window design. The project combined Alcoa/Kawneer’s design and expertise with ORNL’s equipment capability to create and study the world’s first 3D printed window using Big Area Additive Manufacturing (BAAM) technology. The results show that AM is useful for creating custom window shapes and sizes. With AM, more efficient windows can be made by sealing the glass pane into the printed frame during the printing process. In addition to energy savings, the use of AM reduces the manual labor required to produce custom windows.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanical Design Progress of the In Situ Nanoprobe Instrument for APS-U

The In Situ Nanoprobe (ISN, 19-ID) beamline will be a new best-in-class long beamline to be constructed as part of the Advanced Photon Source Upgrade (APS-U) project [1, 2]. To achieve long working distance at high spatial resolution, the ISN instrument will be positioned 210 m downstream of the x-ray source, in a dedicated satellite building, currently under construction [3]. The ISN instrument will use a nano-focusing Kirkpatrick-Baez (K-B) mirror system, which will focus hard x-rays to a focal spot as small as 20 nm, with a large working distance of 61 mm. The large working distance provides space for various in situ sample cells for x-ray fluorescence tomography and ptychographic 3D imaging, allows the use of a separate, independent vacuum chambers for the optics and sample, and provides the flexibility to run experiments in vacuum or at ambient pressure. A consequence of the small spot size and large working distance are stringent requirements for high angular stability of the K-B mirrors (5 nrad V-mirror and 16 nrad H-mirror) and high relative stability be-tween focus spot and sample (4 nmRMS). Additional features include fly-scanning up to 2 kg mass, sample plus in situ cell, at 1 mm/s in vertical and/or horizontal directions over an area of 10 mm x 10 mm. Environmental capabili-ties will include heating and cooling, flow of fluids and applied fields, as required for electrochemistry and flow of gases at high temperature for catalysis. To achieve these capabilities and precise requirements we have used precision engineering fundamentals to guide the design process.

Kearney, Steven P.↗
DOE OSTI2025

Surrogate Constructed Scalable Circuits ADAPT-VQE in the Schwinger model

Inspired by recent advancements of simulating periodic systems on quantum computers, we develop a new approach, (SC)$^2$-ADAPT-VQE, to further advance the simulation of these systems. Our approach extends the scalable circuits ADAPT-VQE framework, which builds an ansatz from a pool of coordinate-invariant operators defined for arbitrarily large, though not arbitrarily small, volumes. Our method uses a classically tractable ``Surrogate Constructed'' method to remove irrelevant operators from the pool, reducing the minimum size for which the scalable circuits are defined. Bringing together the scalable circuits and the surrogate constructed approaches forms the core of the (SC)$^2$ methodology. Our approach allows for a wider set of classical computations, on small volumes, which can be used for a more robust extrapolation protocol. While developed in the context of lattice models, the surrogate construction portion is applicable to a wide variety of problems where information about the relative importance of operators in the pool is available. As an example, we use it to compute properties of the Schwinger model - quantum electrodynamics for a single, massive fermion in $1+1$ dimensions - and show that our method can be used to accurately extrapolate to the continuum limit.

Gustafson, Erik [RIACS, Mtn. View] (ORCID:00000001↗
DOE OSTI2019

Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Abstract As machine learning (ML) has matured, it has opened a new frontier in theoretical and computational chemistry by offering the promise of simultaneous paradigm shifts in accuracy and efficiency. Nowhere is this advance more needed, but also more challenging to achieve, than in the discovery of open‐shell transition metal complexes. Here, localized d or f electrons exhibit variable bonding that is challenging to capture even with the most computationally demanding methods. Thus, despite great promise, clear obstacles remain in constructing ML models that can supplement or even replace explicit electronic structure calculations. In this article, I outline the recent advances in building ML models in transition metal chemistry, including the ability to approach sub‐kcal/mol accuracy on a range of properties with tailored representations, to discover and enumerate complexes in large chemical spaces, and to reveal opportunities for design through analysis of feature importance. I discuss unique considerations that have been essential to enabling ML in open‐shell transition metal chemistry, including (a) the relationship of data set size/diversity, model complexity, and representation choice, (b) the importance of quantitative assessments of both theory and model domain of applicability, and (c) the need to enable autonomous generation of reliable, large data sets both for ML model training and in active learning or discovery contexts. Finally, I summarize the next steps toward making ML a mainstream tool in the accelerated discovery of transition metal complexes. This article is categorized under: Electronic Structure Theory > Density Functional Theory Software > Molecular Modeling Computer and Information Science > Chemoinformatics

Kulik, Heather J.↗
DOE OSTI2020

Urban Traveler - Changes and Impacts: Mobility Energy Productivity (MEP) Metric

For nearly a century, the automobile has been the primary mode of personal transportation in American life. This remains true today as millions of people rely heavily on cars to connect suburbs with cities or to travel long distances—often out of routine or convenience. However, advances in technology are fueling an era of transportation transformation, with the potential to transform a system that has remained virtually unchanged for decades. Aspiring smart cities are wrestling with questions such as: How does mobility impact a person’s quality of life? Would people make different travel choices if they were presented with better information about their mobility options? The ability to quantify the mobility potential of a given location is the first step toward answering these questions. In response, an interdisciplinary team at the National Renewable Energy Laboratory (NREL) has developed the Mobility-Energy Productivity (MEP) metric. The MEP metric provides an avenue to not only measure the mobility potential at a specific location in its current configuration, but also to test how various technological advances (e.g., connected and automated vehicles, plug-in electric vehicles, shared mobility) and infrastructure investments (e.g., building an additional highway lane, constructing a new shopping mall, implementing a transit-oriented development) impact the mobility of that location over time. This presentation details the FY19 progress on the MEP metric project funded through DOE VTO's SMART Mobility Consortium.

47 OTHER INSTRUMENTATION↗
NASA NTRS2013

Composite Design and Manufacturing Development for Human Spacecrafts

The Structural Engineering Division at the NASA Johnson Space Center (JSC) has begun work on lightweight, multi‐functional pressurized composite structures. The first candidate vehicle for technology development is the Multi‐Mission Space Exploration Vehicle (MMSEV) cabin, known as the Gen 2B cabin, which has been built at JSC by the Robotics Division. Of the habitable MMSEV vehicle prototypes designed to date, this is the first one specifically analyzed and tested to hold internal pressure and the only one made out of composite materials. This design uses a laminate base with zoned reinforcement and external stringers, intended to demonstrate certain capabilities, and to prepare for the next cabin design, which will be a composite sandwich panel construction with multi‐functional capabilities. As part of this advanced development process, a number of new technologies were used to assist in the design and manufacturing process. One of the methods, new to JSC, was to build the Gen 2B cabin with Out of Autoclave technology to permit the creation of larger parts with fewer joints. An 8‐ply pre‐preg layup was constructed to form the cabin body. Prior to lay‐up, a design optimization software called FiberSIM was used to create each ply pattern. This software is integrated with Pro/Engineer to allow for customized draping of each fabric ply over the complex tool surface. Slits and darts are made in the software model to create an optimal design that maintains proper fiber placement and orientation. The flat pattern of each ply is then exported and sent to an automated cutting table where the patterns are cut out of graphite material. Additionally, to assist in lay‐up, a laser projection system (LPT) is used to project outlines of each ply directly onto the tool face for accurate fiber placement and ply build‐up. Finally, as part of the OoA process, a large oven was procured to post‐cure each part. After manufacturing complete, the cabin underwent modal and pressure testing (currently in progress at date of writing) and will go on to be outfitted and used for further ops usage.

Litteken, Douglas↗
DOE OSTI2019

Measuring Mobility Potential: NREL Researchers Develop New Metric that Quantifies Mobility Energy Productivity

Mobility is one of the fundamental aspects of human behavior, governed by factors such as time, cost, convenience, and availability of travel options. A new measurement developed by NREL researchers, called the Mobility Energy Productivity metric, provides an avenue to not only measure the quality of mobility at a specific location in its current configuration, but also to test how various technological advancements (e.g. connected and automated vehicles (CAVs), plug-in electric vehicles, shared mobility) and infrastructure investments (e.g. building an additional highway lane; constructing a new shopping mall) may impact the mobility of that location over time. A location with high quality mobility offers multiple transportation options to a diverse number of opportunities while minimizing time, cost, and energy consumption - all factors which define a high quality of life. Development of the MEP metric is a cornerstone of the U.S. Department of Energy's (DOE) SMART Mobility Laboratory Consortium. The metric will aid in developing new knowledge, insights, tools, and technology solutions about the evolving connected mobility system, thereby informing decision makers about how emerging mobility choices could impact people's lives.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Advances in genome-scale metabolic models of industrially important fungi

Many fungal species have been used in industrial production for biofuels and bioproducts. Developing strains with better performance in biomanufacturing requires systematic understanding of cellular metabolism. Genome-scale metabolic models (GEMs) offer a comprehensive view of interconnected pathways and a mathematical framework for downstream analysis. Recently, GEMs have been developed or updated in several industrially important fungi. Some of them incorporate enzyme constraints, enabling improved predictions of cell states and proteome allocation. In this report we provide an overview of these newly developed GEMs and computational methods that facilitate construction of enzyme-constrained GEMs and utilize flux predictions from GEMs. Furthermore, we highlight the pivotal roles of these GEMs in iterative design-build-test- learn cycles, ultimately advancing the field of fungal biomanufacturing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Identification and Evaluation of Thermal Transport Components for Integrated Energy Systems

A proper evaluation and selection of component technologies is a critical aspect in the development of Integrated Energy System (IES). This study aims to investigate the key components and associated technologies required to build high-temperature heat transport systems for IES. Of particular interest is the component technologies needed to design and construct IES that combines advanced nuclear reactors with high-temperature industrial processes. This study particularly delved into knowledge base, evaluation metrics, and state-of-the-art commercial technologies, aiming to facilitate the evaluation and selection process of various thermal transport components. In addition, an evaluation process was proposed in order to assist in the optimal selection of the thermal transport components based on the knowledge base and evaluation metrics investigated through this study.

42 ENGINEERING↗
DOE OSTI2025

Surrogate-constructed scalable-circuits adaptive variational quantum eigensolver in the Schwinger model

Inspired by recent advancements in simulating periodic systems on quantum computers, we develop an approach to further advance the simulation of these systems, named (SC) 2 -ADAPT-VQE. Our approach extends the scalable-circuits ADAPT-VQE framework, which builds an ansatz from a pool of coordinate-invariant operators defined for arbitrarily large, though not arbitrarily small, volumes. Our method uses a classically tractable “surrogate constructed” method to remove irrelevant operators from the pool, reducing the minimum size for which the scalable circuits are defined. Bringing together the scalable circuits and the surrogate constructed approaches forms the core of the (SC) 2 methodology. Our approach allows for a wider set of classical computations on small volumes, which can be used for a more robust extrapolation protocol. While developed in the context of lattice models, the surrogate construction portion is applicable to a wide variety of problems where information about the relative importance of operators in the pool is available. As an example, we use it to compute the properties of the Schwinger model—quantum electrodynamics for a single, massive fermion in 1 +1 dimensions—and show that our method can be used to accurately extrapolate to the continuum limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Improving and Automating Building Model Data Exchange

There are many instances throughout a project’s lifecycle where there arises a need for quick and accurate risk assessment of building designs. For example, an unexpected design change during construction may necessitate structural engineers to perform a seismic risk assessment on analytical models of the updated building design using high fidelity structural analysis software, such as ANSYS or Abaqus. However, the efficiency of such workflows often depends upon the interoperability of architectural design software and structural analysis software. When the quality of this interoperability is lacking or even non-existent, the efficiency of virtual engineering workflows is hampered, which increases project costs. A McGraw Hill industry survey of professional users of Building Information Modeling (BIM) technologies found that there is high demand for BIM interoperability for structural analysis, but that the value/difficulty ratio is currently too low for practical use. There have been efforts by the academic community to facilitate model data exchange between the architectural design and structural analysis domains, but such solutions have not been widely adopted by industry, face technical challenges, and oftentimes are limited in applicability for users of various BIM software. Therefore, INL is developing capabilities to improve, automate, and generalize model data exchange between architectural BIM software (e.g., Revit) and structural analysis software (e.g., SAP2000, ANSYS). The goal is to help expedite and automate as much of the pre-processing step for creating analytical models in finite element analysis software as reasonably as possible. Such a "BIM-to-FEA" conversion tool should provide direct benefit to end-users through accuracy, automation, quick turn-around, and wide applicability. To generalize the application of this BIM-to-FEA conversion tool and increase its useability among the many different commercial BIM software currently used by industry, the program is being developed with the concept of openBIM. OpenBIM is the application of non-proprietary, open data standards that allow for BIM model data exchange in a format that is accessible, retainable, and useable for all users. The most widely used open, non-proprietary data exchange format for BIM is the Industry Foundation Classes (IFC) schema. IFC is developed by buildingSMART international and is ISO certified (ISO 16739-1:2018). The BIM-to-FEA conversion tool is being developed for compatibility with typical commercial building designs of steel framed structures. The tool is currently capable of importing architectural BIM data of framed building structures, recognizing and extracting the aspects of the model that are required for structural analysis, adjusting the connectivity of frame members, and finally exporting to an analytical model stored in the IFC format. The exported IFC analytical model can then be imported into various openBIM compliant software, such as SAP2000. Such capabilities have already been tested on commercial software, as shown above, and continue to be improved. Work is underway to test the conversion on various commercial BIM software, develop a user-friendly interface, incorporate the program into the broader DeepLynx data warehouse project being developed by INL, and to eventually open-source the tool for the benefit of the community. Future development of the tool envisions the ability for efficient iterative risk assessment of generative building designs, all within a workflow utilizing open-source tools. One such open-source tool will be MOOSE, an advanced finite element analysis tool developed at INL. The conversion tool will also branch out from typical commercial building designs and will aim to incorporate nuclear construction. The aim will be to convert both structural and non-structural components of nuclear facilities, such as curved concrete containment structures and piping systems, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Lawrence Berkeley National Laboratory 2016 Annual Financial Report

FY2016 was a year of significant change and progress at Berkeley Lab. In March, Laboratory Director Michael Witherell assumed his new role when former Lab Director Paul Alivisatos became Vice Chancellor for Research at UC Berkeley. Dr. Witherell has solidified the Lab’s strategy, with a focus on long term science and technology priorities. Large-scale science efforts continued to expand at the Lab, including the Dark Energy Spectroscopic Instrument now heading towards construction, and the LUX-ZEPLIN dark matter detector to be built underground in South Dakota. Another proposed project, the Advanced Light Source-Upgrade, was given preliminary approval and will be the Lab’s largest scientific investment in years. Construction of the Integrative Genomics Building began, and will bring together researchers from the Lab’s Joint Genome Institute, now based in Walnut Creek, and the Systems Biology Knowledgebase (K-Base) under one roof. Investment in the Lab’s infrastructure also continues, informed by the Lab’s Infrastructure Strategic Plan. Another important focus is on developing the next generation of scientists with the talent and diversity needed to sustain Berkeley Lab’s scientific leadership and mission contributions to DOE and the Nation. Berkeley Lab received $897.5M in new FY2016 funding, a 12.5% increase over FY2015, for both programmatic and infrastructure activities. While the Laboratory experienced a substantial increase in funding, it was accompanied by only a modest increase in spending, as areas of growth were partially offset by the completion of several major efforts in FY2015. FY2016 costs were $826.9M, an increase of 1.9% over FY2015. Similar to the prior year, the indirect-funded Operations units worked with generally flat budgets to yield more funding for strategic needs. A key challenge for Berkeley Lab continues to be achieving the best balance to fund essential investments, deliver highly effective operational mission support and remain cost-competitive. Through a comprehensive approach to prioritize competing needs, the Lab ended the year in a favorable financial position. The Office of the Chief Financial Officer (OCFO) played a key role in providing analysis and decision support to Executive Leadership, enabling the Lab to enhance its financial management strategies. In FY2016, the OCFO updated its analytic approaches and models to enhance long term financial projections under various funding and investment scenarios, and to assess total cost of ownership for major proposed investments. These improvements provided the new Lab Director and Senior Leadership with more comprehensive information and analytic support for planning and prioritization efforts. Within the OCFO, we focused on core operations and key initiatives defined in our OCFO Strategic Roadmap. The Lab’s Financial System transitioned from stabilization to optimization, with a focus on expanding the financial reporting capabilities considerably. We completed implementation of the eCommerce platform, achieving a notable outcome for the Lab in close partnership with DOE’s Office of Science. In other accomplishments, we launched a financial literacy program to enable Lab managers and staff to understand and execute their financial management and stewardship responsibilities more effectively; made substantial progress in enhancing our Field Finance model that provides financial support to client divisions and areas; developed a business process governance model to define OCFO business processes, clarify roles, and strengthen service delivery; and implemented a Partners in Leadership training program to build leadership capacity among our staff. We completed a ‘refresh’ of our Strategic Roadmap, which now defines our priorities for FY2017-FY2019. As a part of this effort, we made a subtle but important change to the OCFO mission statement to call out the Lab’s research and stewardship mission to sustain the Lab’s science and technology capabilities now and into the future. Berkeley Lab’s FY2016 progress on all fronts - scientific, operations, and financial management – position the Lab to continue bringing science solutions to the world as we charge into the 21st Century.

Source record↗
DOE OSTI2020

DOE-ART HT(G)R R&D Overview

The US Government currently has no plans to finance or build advanced nuclear reactors. Instead, the DOE performs research and development to raise the technological readiness of new concepts, fuels and component materials so that private industrial partners are more likely to design and build plants. Develop technologies that can enable new concepts and designs to achieve greater levels of safety and resilience, flexibility of use, sustainability and construction or operational affordability. Collaborate with industry to identify and conduct essential research to reduce technical risk associated with advanced reactor technologies. Sustain essential technical expertise and capabilities within national laboratories, universities, and industry to perform needed research. Collaborate with the Nuclear Regulatory Commission and Standards Developing Organizations (ASME, ANS, ANSI, etc.) to address gaps in codes and standards to support advanced reactor designs

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗