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DOE OSTI2022

Closing the Gap: A Global Perspective [Slides]

Against the backdrop of negotiations at COP26, a group of internationally recognised research and technology organisations launched a collaboration, with the intention to identify the national and international technology-led opportunities to decarbonise fossil fuel basins globally. This study will evidence the opportunities available to players across the entire energy ecosystem. Governments and funders will be able to spread costs and investment risk, energy companies will develop a greater understanding of the global transition and possible opportunities to develop pilot projects worldwide, and there will be greater incentive to the supply chain once they are aware of the global applicability of certain technologies and technology solutions. Through the analysis and comparison of national energy systems, a number of Net Zero Deployment Strategies and Technology Priorities have been identified, that are shaping the direction of the construction of net zero integrated energy systems globally. These have been considered to design Recommendations for International Collaboration to accelerate the global energy transition.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Unraveling the Ion Adsorption Kinetics in Microporous Carbon Electrodes: A Multiscale Quantum-Continuum Simulation and Experimental Approach

With the understanding that sorption in porous carbon electrodes is crucial to many environmental and energy technologies, such as capacitive deionization (CDI), supercapacitor energy storage, and activated carbon filters. In each of these examples, a practical model that can describe ion electrosorption kinetics is highly desirable for accelerating material design. Here, we proposed a multiscale model to study the ion electrosorption kinetics in porous carbon electrodes by combining quantum mechanical simulations with continuum approaches. Our model integrates the Butler-Volmer (BV) equation for sorption kinetics and a continuously stirred tank reactor (CSTR) formulation with atomistic calculations of ion hydration and ion-pore interactions based on density functional theory (DFT). We validated our model experimentally by using ion mixtures in a flow-through electrode CDI device and developed an in-line UV absorption system to provide unprecedented resolution of individual ions in the separation process. We showed that the multiscale model captures unexpected experimental phenomena that cannot be explained by the traditional ion electrosorption theory. The proposed multiscale framework provides a viable approach for modeling separation processes in systems where pore sizes and ion hydration effects strongly influence the sorption kinetics, which can be leveraged to explore possible strategies for improving carbon-based and, more broadly, pore-based technologies

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mirostructure Characterization of Friction Consolidated Copper-Nickel using a Machine Learning Approach: Developing Process to Microstructure Associations

Friction consolidation (FC) is a solid phase processing approach where discrete material forms such as powders, chips, nuggets, etc. are densified via shear deformation. The precursors are placed in a billet container and brought in contact with a rotating tool that applying the desirable amount of normal force. Under the combined action of the rotation and normal pressure, the discrete precursor is consolidated through porosity reduction and shear deformation. FC is increasingly being studied as an attractive approach to manufacturing fully dense parts from powder forms owing to its ability to mix, alloy and consolidate difficult-to-process precursors in minimal number of process steps. Material consolidation and deformation in shear consolidation processes have been studied extensively previously for different material combinations previously. However, despite the extensive research in this area, understanding of the mechanistic processes in pore consolidation, deformation-induced mixing and material solubility during FC is still evolving. Material development using solid phase processing approaches such as FC is often performed based on research experience/education, which can be biased. Conventional analysis and simulation tools in this area tend to be successful only when material thermodynamic pathways and microstructural evolution sequences resulting from processing are clearly defined or known. They are not as effective for emerging advanced manufacturing technologies where material evolution pathways are not well established. The ability to predict optimal process parameters based on material chemistry and bulk properties is essential to accelerate materials design and processing, as are an understanding of the relevant structure-processing-property relationships. These structure-processing-property-performance relationships are at the core of materials science research. Microstructure characterization provides the link to these four core areas, often through visualizing material microstructure using imaging techniques. However, linking microstructure image data (i.e., micrographs) to variables of interest (e.g., processing parameters, material chemistry) in a reproducible, generalizable, and quantitative manner is a significant challenge. Typically, quantitatively linking image data to processing history relies on significant domain knowledge and manual or subject matter expert (SME)-heuristic based image analysis. Such an approach to image analysis has the potential to be biased, inefficient, and difficult to replicate.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Conceptual Design Report -- eSPS

The design of a primary electron beam facility at CERN is described. It re-enables the SPS as an electron accelerator, and leverages the development invested in CLIC technology for its injector and as accelerator R&D infrastructure. The facility would be relevant for several of the key priorities in the 2020 update of the European Strategy for Particle Physics, such as an electron-positron(e-p) Higgs factory, accelerator R&D, dark sector physics, and neutrino physics. In addition, it could serve experiments in nuclear physics. The electron beam delivered by this facility would provide access to light dark matter production significantly beyond the targets predicted by a thermal dark matter origin, and for natures of dark matter particles that are not accessible by direct detection experiments. It would also enable electro-nuclear measurements crucial for precise modelling the energy dependence of neutrino-nucleus interactions, which is needed to precisely measure neutrino oscillations as a function of energy. The implementation of the facility is the natural next step in the development of X-band high-gradient acceleration technology, a key technology for compact and cost-effective electron/positron linacs. It would also become the only facility with multi-GeV drive bunches and truly independent electron witness bunches for plasma wakefield acceleration. The facility would be used for the development and studies of a large number of components and phenomena for a future e-p Higgs and electroweak factory as the first stage of a next circular collider at CERN, and its cavities in the SPS would be the same type as foreseen for such a future collider. The operation of the SPS with electrons would train a new generation of scientists. The facility could be made operational in about five years and would operate in parallel and without interference with Run 4 at the LHC.

43 PARTICLE ACCELERATORS↗

NASA NTRS2016

Constraints on LISA Pathfinder's Self-Gravity: Design Requirements, Estimates and Testing Procedures

LISA Pathfinder satellite was launched on 3 December 2015 toward the Sun Earth first Lagrangian point (L1) where the LISA Technology Package (LTP), which is the main science payload, will be tested. LTP achieves measurements of differential acceleration of free-falling test masses (TMs) with sensitivity below 3 x 10(exp -14) m s(exp -2) Hz(exp - 1/2) within the 130 mHz frequency band in one dimension. The spacecraft itself is responsible for the dominant differential gravitational field acting on the two TMs. Such a force interaction could contribute a significant amount of noise and thus threaten the achievement of the targeted free-fall level. We prevented this by balancing the gravitational forces to the sub nm s(exp -2) level, guided by a protocol based on measurements of the position and the mass of all parts that constitute the satellite, via finite element calculation tool estimates. In this paper, we will introduce the gravitational balance requirements and design, and then discuss our predictions for the balance that will be achieved in flight.

Armano, M.↗

DOE OSTI2021

Trends in best-in-class energy-efficient technologies for room air conditioners

Improving the efficiency of room air conditioners (RACs) could provide significant energy and associated emissions savings, particularly in emerging economies with hot climates where the cooling demand is expected to increase dramatically. To help accelerate efficiency improvements, this study identifies “best-in-class” high-efficiency RAC components and products. The findings show that manufacturers tend to minimize manufacturing costs by using RAC designs that are readily available or standardized to their production, and they share components across various models. High-efficiency RAC models use advanced compressor technologies optimized at a low frequency, large heat exchangers with thermodynamically effective materials and designs, highly efficient direct current fan motors, advanced metering devices, and smart sensors for temperature and humidity control. Recently RAC manufacturers have been improving seasonal efficiency – better reflecting part-load operation – especially via variable-speed (inverter) drives for compressor motors. Recent highest-efficiency RAC models use low global warming potential (GWP) refrigerants, having transitioned from conventional high-GWP refrigerants, in regions where RACs that use these low-GWP refrigerants are commercially available. Recently demonstrated innovative technologies show trends toward smart hybrid designs, evaporative cooling, and solid-state materials beyond the conventional vapor-compression technology. This information could help policymakers improve their RAC market-transformation programs to align with the most-efficient global technology.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Megavolt bremsstrahlung measurements from linear induction accelerators demonstrate possible use as a FLASH radiotherapy source to reduce acute toxicity

Abstract Recent studies indicate better efficacy and healthy tissue sparing with high dose-rate FLASH radiotherapy (FLASH-RT) cancer treatment. This technique delivers a prompt high radiation dose rather than fractional doses over time. While some suggest thresholds of > 40 Gy s −1 with a maximal effect at > 100 Gy s −1 , accumulated evidence shows that instantaneous dose-rate and irradiation time are critical. Mechanisms are still debated, but toxicity is minimized while inducing apoptosis in malignant tissue. Delivery technologies to date show that a capability gap exists with clinic scale, broad area, deep penetrating, high dose rate systems. Based on these trends, if FLASH-RT is adopted, it may become a dominant approach except in the least technologically advanced countries. The linear induction accelerator (LIA) developed for high instantaneous and high average dose-rate, species independent charged particle acceleration, has yet to be considered for this application. We review the status of LIA technology, explore the physics of bremsstrahlung-converter-target interactions and our work on stabilizing the electron beam. While the gradient of the LIA is low, we present our preliminary work to improve the gradient by an order of magnitude, presenting a point design for a multibeam FLASH-RT system using a single accelerator for application to conformal FLASH-RT.

42 ENGINEERING↗

NASA NTRS1976

Single stage, low noise, advanced technology fan. Volume 5: Fan acoustics. Section 2: One-third octave data tabulations and selected narrowband traces

The raw-acoustic data corrected to standard day, from acoustic tests performed on a 0.508-scale fan vehicle of a 111,300 newton thrust, full-size engine, which has application on an advanced transport aircraft, are presented. The single-stage advanced technology fan was designed to a pressure ratio of 1.8 at a tip speed of 503 m/sec to achieve the desired pressure ratio in a single-stage fan with low radius ratio, and to maintain adequate stall margin. The two basic approaches taken in the acoustic design were: (1) minimization of noise at the source, and (2) suppression of the generated noise in the inlet and bypass exhaust duct. Suppression of the generated noise was accomplished in the inlet through use of the hybrid concept (wall acoustic treatment plus airflow acceleration suppression) and in the exhaust duct with extensive acoustic treatment including a splitter. The goal of the design was attainment of twenty effective perceived noise decibels. The suppression goal of FAR 36-20 was not reached, but improvements in the technology of both front and aft fan-noise suppression were realized.

Jutras, R. R.↗

DOE OSTI2023

Abstract for CRADA between NETL and Praxair Surface Technologies, Inc. (AGMT-1288)

The National Energy Technology Laboratory (NETL) and Praxair Surface Technologies (Participant) will collaborate in the design and manufacturing of new high-performance thermal barrier coatings (TBCs) for hydrogen gas turbine applications. High-throughput first-principles density functional theory (DFT) calculations will be performed to accelerate novel TBCs discovery with expanded phase field, increased temperature and erosion capabilities, low thermal conductivity, and significant toughness imparted by ferroelastic toughening for the non-transformable tetragonal oxide phase. Down-selected materials will be manufactured using solid state powder processing techniques. Testing will include isothermal aging followed by Raman and x-ray diffraction (XRD) phase analysis, indentation fracture toughness measurements, erosion testing, and thermal conductivity measurements. The collaboration will facilitate the deployment of hydrogen gas turbine technologies that are a key to the decarburization of power generation in the United States.

08 HYDROGEN↗

DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗

DOE OSTI2022

New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research

In this perspective, we highlight results of a research consortium devoted to advancing understanding of oxygen reduction reaction (ORR) catalysis as a means to inform fuel cell science. We demonstrate how targeted collaborations between different institutions from academic, national lab, and industry backgrounds and different scientific disciplines like theory, experiment, and characterization can yield unique insights into fuel cell catalysts. We comment on such insights into material designs for platinum-group-metal alloys, transition metal oxides, and non-traditional materials including metal–organic frameworks; systems that have served as the foundational building blocks for our consortium. We also motivate a renewed focus on catalyst durability in light of emerging technological requirements and paths forward in understanding in situ and operando electrochemical stability. Lastly, we describe new frontiers ORR research can take and how emerging artificial intelligence tools can assist researchers in capturing data, selecting new experiments, and guiding characterization to accelerate the design and discovery of fuel cell catalysts. A main goal of sharing this perspective is to discuss the rationale for our future research plans based on our consortium work. However, we also hope to illustrate both the potential impact of a collaborative strategy with the hopes of inspiring a higher degree of Industry-Academia-National Laboratory collaboration and encourage other centers and consortiums to distill and share their findings in a similar perspective-type article. Together we hope to enable the fuel cell research community to engage in a discussion of strategies for research and accelerated development of catalysts with improved activity and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Assessment of Training Performance, Degradation and Robustness of Paraffin-Wax Impregnated Nb 3 Sn Demonstrator Under High Magnetic Field

In the context of high-energy physics, the use of Nb 3 Sn superconducting magnets as a cost-effective and reliable technology depends on improvements in the following areas: long development and manufacturing cycles, conductor degradation after thermal cycling, long training, as well as a demonstration in accelerator magnets with a beam aperture of the full potential of modern Nb 3 Sn conductors. In short, performance, robustness, and cost are the three issues to be addressed. The Magnet Development project (MagDev) of the Swiss Accelerator Research and Technology initiative (CHART) at the Paul Scherrer Institute (PSI) aims to contribute to the solutions to each of these issues, re-thinking the manufacturing and design process. Here in our program, every innovation is to be validated by means of a panoply of fast-turnaround tools: from non-powered and powered samples and coils, tested under background field, to low-field subscale magnets and high field short prototypes. This work presents one element in this panoply of R&D vehicles: a stress-managed Nb 3 Sn coil called BigBOX, impregnated with paraffin wax, and tested, through a collaboration with the Magnet Development Program of the United States (US-MDP), in the background field of Brookhaven National Laboratory (BNL)’s common coils dipole DCC17.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

NEAMS Burnup Extension Accomplishments and Remaining Modeling Gaps

The economic viability of light-water reactors (LWRs) in the United States is declining in heavily subsidized markets, and as a result, the nuclear industry is looking for opportunities to enhance the economic competitiveness of nuclear power. This is not a foreign concept to the nuclear industry: in the mid-2000s, the nuclear industry set out to achieve zero fuel failures by 2010. The goal in this effort was to drive down the cost of reactor shut down by replacing a pin or bundle in response to fuel rod failure. 2010 brought about the initiative to deliver the nuclear promise to reduce operating cost by 30% to improve nuclear energy’s economic competitiveness before 2020. The emergence of accident-tolerant fuel also offers the nuclear industry an opportunity to build on these past successes and deliver affordable, clean energy. Accident-tolerant fuel has been shown to provide superior performance compared to traditional Zircaloy/UO2 fuel concepts, offering the unique ability to remove operational limitations that inhibit the economic viability of nuclear power. This has led the industry to begin building a technical case to extend the peak rod average burnup beyond 62 GWd/tU to extend pressurized water reactor cycle lengths to 24 months and to develop more efficient boiling water reactor core designs. The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program mission is to develop advanced modeling and simulation tools and capabilities to accelerate the deployment of advanced nuclear energy technologies. The primary safety concern inhibiting the nuclear industry from extending burnup is related to high-burnup fuel fragmentation, relocation, and dispersal. Therefore, the NEAMS program developed a targeted 5-year plan to support the industry’s efforts to extend burnup. This milestone report summarizes the 5-year plan that was enacted in FY20, followed by a discussion of the ongoing activates required to fulfill the 5-year plan, as well as the approach to address the current modeling gaps. Additionally, an LWR stakeholder meeting was held to communicate work performed in the NEAMS program over the past three years, to assess the LWR community’s perspective on the impact of the program, and to identify remaining significant gaps in the NEAMS suite of capabilities. This engagement will be documented by the Electric Power Research Institute and used by NEAMS to redirect current LWR scope as needed and to develop the next phase for LWR research and development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

FEED Study of Carbon Capture Inc. DAC and CarbonCure Utilization Using United States Steel's Gary Works Waste Plant

The University of Illinois Urbana-Champaign (UIUC) is spearheading a front-end engineering design (FEED) study of a Direct Air Capture and Utilization System (DACUS) that can remove 5,000 tonnes/yr net CO2 from ambient air, utilizing it in the production of concrete. The designed system, if built, would be larger than any currently existing DAC collector. Such carbon negative technologies are critical to meeting the goals of the DOE’s program to accelerate climate-critical technology. DAC is a promising new technology for reducing the greenhouse gas in the atmosphere but is expensive, partly due to the energy required to capture and then release CO2 during the process. By integrating CarbonCapture Technologies Inc. DAC collector at United States Steel's Gary Works and utilizing steel plant's waste heat, energy, and location so energy & transportation costs can be minimized. CarbonCapture has developed an innovative DAC system using novel adsorbents to cost- effectively capture CO2. The captured, liquified CO2 will be trucked to ready-mix concrete plants across Illinois, Indiana, & Wisconsin, where CarbonCure will inject it into concrete during the mixing process. The carbon dioxide reacts with concrete, mineralizing into calcium carbonate (CaCO3), sequestering the CO2 into the concrete, and reducing the amount of cement, the manufacturing of which is among the major sources of CO2 emissions. This FEED study demonstrates a full CO2 value chain for DACUS from industrial facilities. It also provided an opportunity to assess the impact of this holistic approach on job creation, regional economic impact, and environmental justice.

Carbon management, ccus, carbon capture, utilizati↗

NASA NTRS1986

Life cycle cost assessment of future low heat rejection engines

The Adiabatic Diesel Engine Component Development (ADECD) represents a project which has the objective to accelerate the development of highway truck engines with advanced technology aimed at reduced fuel consumption. The project comprises three steps, including the synthesis of a number of engine candidate designs, the coupling of each with a number of systems for utilizing exhaust gas energy, and the evaluation of each combination in terms of desirability. Particular attention is given to the employed evaluation method and the development of this method. The objective of Life Cycle Cost (LCC) evaluation in the ADECD program was to select the best from among 42 different low heat rejection engine (LHRE)/exhaust energy recovery system configurations. The LCC model is discussed along with a maintenance cost model, the evaluation strategy, the selection of parameter ranges, and a full factorial analysis.

Petersen, D. R.↗

NASA NTRS2018

NASA's Centennial Challenge for 3D-Printed Habitat: Phase II Outcomes and Phase III Competition Overview

The 3D-Printed Habitat Challenge is part of NASA's Centennial Challenges Program. NASA's Centennial Challenges seek to accelerate innovation in aerospace technology development through public competitions. The 3D-Printed Habitat Challenge, launched in 2015, is part of the Centennial Challenges portfolio and focuses on habitat design and development of large-scale additive construction systems capable of fabricating structures from in situ materials and/or mission recyclables. The challenge is a partnership between NASA, Caterpillar (primary sponsor), Bechtel, Brick and Mortar Ventures, and Bradley University. Phase I of the challenge was an architectural concept competition in which participants generated conceptual renderings of habitats on Mars which could be constructed using locally available resources. Phase II asked teams to develop the printing systems and material formulations needed to translate these designs into reality. Work under the phase II competition, which concluded in August 2017 with a head to head competition at Caterpillar's Edward Demonstration Facility in Peoria, Illinois, is discussed, including the key technology development outcomes resulting from this portion of the competition. The phase III competition consists of both virtual and construction subcompetitions. Virtual construction asks teams to render high fidelity architectural models of a habitat and all the accompanying information required for construction of the pressure retaining and load bearing portions of the structure. In construction phase III, teams are asked to scale up their printing systems to produce a 1/3 scale habitat on-site at Caterpillar. The levels of the phase III construction competition (which include printing of a foundation and printing and hydrostatic testing of a habitat element) are discussed. Phase III construction also has an increased focus on autonomy, as these systems are envisioned for robotic precursor missions which would buildup infrastructure prior to the arrival of crew. Results of the phase III competition through July 2017 (which includes virtual construction level 1) are discussed. This Centennial Challenge enables an assessment of the scaleability and efficacy of various processes, material systems, and designs for planetary construction. There are also near-term terrestrial applications, from disaster response to affordable housing and infrastructure refurbishment, for these technologies.

Prater, T. J.↗

DOE OSTI2024

Preliminary Characterization and Evaluation on ShAPE Manufactured 316H and ODS Steels

This study provides the first- of- a- kind results of direct tube formation through shear assisted processing and extrusion (ShAPE) for oxide dispersion strengthened (ODS) steel material; previously only bar was successfully made. The Advanced Materials and Manufacturing Technology (AMMT) program develops cross-cutting technologies in support of a broad range of nuclear reactor technologies and maintains U.S. leadership in materials and manufacturing technologies for nuclear energy applications. The overarching vision of AMMT is to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. Solid-state advanced manufacturing techniques can overcome some of the challenges in liquid-based additive manufacturing processes and should therefore be considered in material design and manufacturing as well. The work presented in this report forms part of a study on solid-state additive manufacturing techniques of 316 stainless steels and ODS steel components and supports the vision and goals of the AMMT program relevant to accelerate the development and deployment of advanced manufacturing processes. Achieving this can provide a safety improvement through larger safety margins, economic benefit for higher efficiency during operation, and a cost reduction through more effective manufacturing processes and less waste.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Projecting Recent Advancements in Battery Technology to Next–Generation Electric Vehicles

Electric vehicles (EVs) have seen rapid growth in adoption over the last several years. Advancements to increase battery life and performance, policy shifts, and high charging rate are expected to further accelerate the development of next generation of EVs. Battery improvements continue to emerge, enabling increased driving range, total distance driven over the life of vehicles, and ability to charge at high rates. Herein, an analysis framework to provide insights into inclusive design metrics, such as specific energy of batteries, energy consumption of vehicles, and charging power infrastructure development, is developed. Various cell-level fast charge protocols to realistic battery designs to understand the infrastructure needs associated with achieving range replacement of 32.25 km min -1 (20 mi min -1 ) are also scaled. Additionally, by calculating scaled power and peak to average power ratio, it is found that there needs to be more distinct alignment between the research efforts focused at the cell level and what is being developed for EV charging infrastructure needs. Finally, impact of high direct current voltage architecture in next-generation EVs is discussed. The findings in this work provide an insight into recent advancements in battery technology to next-generation EVs.

20 mi/min↗