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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Feasibility of a Novel Density Functional Method Outside the Kohn-Sham Framework for Modeling Global Potential Energy Surfaces of Molecular Chemical Reactions (Final Technical Report)

The project aimed towards the construction of computational methods capable of modeling the global potential energy surface (PES) of small molecules, molecular ions, and radicals — including the parts of the PES which correspond to chemical reactions, and the reaction paths connecting reactants, intermediates, and reaction products. This goal may seem humble at first glance, but for chemical systems with more than about six atoms in total, at the time the project was proposed, there were no established theoretical methods capable of simulating such systems reliably, not even for small molecules in the gas phase which are electronically benign. This restriction severely hampers our ability to model and control chemical processes under harsh conditions. With the goal of constructing a method capable of modeling such chemical systems, we proposed to pursue a novel approach towards a Multi-Configuration (MC) DFT outside the traditional frameworks of Kohn-Sham theory and other methods of coupling wave function theory with DFT. Rather than being a complete active space (CAS) method, the proposed DOCI-DFT would employ a special restricted form of the active space wave function, called Doubly-Occupied CI (DOCI)—this wave function form is sufficient to describe not only heterolytic, but also homolytic bond dissociation processes at the zeroth order (i.e., as active space wave function). There are no other standard mean field methods which can do so. In the original proposal, we also outlined strong formal and practical arguments speaking for this method. The project proposal was accepted by the Department of Energy and provided two years of seed funding for one graduate student, as well as two years of two weeks PI summer-salary for the PI. However, ultimately the project could not be effectively pursued due to severe interferences outside the context scientific problems and was cancelled. Apart from two weeks of PI salary (and associated fringe & overhead costs issues by the performing institution), no costs were charged against the award, with the entire rest of funding returned to the Department of Energy. This report reiterates the primary background information regarding the project, its original goals, and outlines the preliminary work performed during the two weeks of DOE funding charged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

NO$\nu$A Far Detector $\nu_e$ Sideband Study Technical Note

Till now the NO$\nu$A experiment has used the Far Detector (FD) electron neutrino (anti-neutrino) events in the energy range 1 < $E_ν$ < 4 GeV in 3-favor neutrino oscillation analysis, to constraint the neutrino oscillation parameters. In this study, we have used the high-energy neutrino (sideband) sample with 4 < $E_ν$ < 12 GeV, dominated heavily by the beam electron neutrino/anti-neutrino background events to constrain the neutrino oscillation parameters. This was done to figure out if an additional power can be obtained in constraining the oscillation parameters by adding this sample to the analysis. This technote discusses the modifications done in the existing framework to add the sideband sample to the standard FD $\nu_e$ predictions and its impact on the neutrino oscillation parameters sensitivity of the NO$\nu$A experiment. Results from the statistics only study and the study including all the existing systematic shifts are reported separately.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Hybrid Electrochemical Hydrogen/Metal Hydride Compressor (Final Technical Report)

Various alternatives to traditional mechanical compressor systems have been considered, including MHC and EHC. Both MHCs and EHCs are solid-state systems that have no moving parts other than valves. Both are quiet and have low maintenance requirements. However, strength and material issues as well as water and heat management issues have challenged EHCs, especially, when operated at very high pressures. Similarly, low efficiency, especially, when staging is required to attain high, pressure ratios, has challenged MHCs and has made them too complex and expensive. Material degradation, due to hydrogen impurity effects, has also created issues for MHCs. One novel alternative evaluated here is to combine EHC and MHC technologies in a way to maximize their advantages and to minimize each of their challenges to improve the overall systems performance on a path to meet or exceed current DOE targets. A hybrid EH/MH compressor takes advantage of lower maintenance and operating costs as well as increased reliability associated with both the MHC and EHC technologies over traditional mechanical compressors. Neither the MHC nor the EHC have any moving parts other than valves. The hybrid system also takes advantage of the higher efficiency and lower cost of the EHC by operating at lower delivery pressures combined with the robust and simple operation of a single-stage, MH compressor at higher pressures. Both MHC and EHC technologies are scalable and can be used for a variety of hydrogen compression and delivery applications.

08 HYDROGEN↗
DOE OSTI2023

ElectroCat: Platinum-Group-Metal-Free Engineered Framework Nano-Structure Catalyst (Final Technical Report)

Traditional synthesis methodologies that produce durable, highly active PGM-free electrocatalysts typically consist of a top-down approach utilizing a nitrogen-coordinating precursor, a metal precursor, and a support material. Nitrogen-coordinated transition metal complexes typically are absorbed onto a support material, which is then activated via high-temperature pyrolysis. Selection of the support and the nitrogen coordinating precursor has long been the focal point of efforts to maximize the number of accessible, catalytically active sites. In this project, GWE in collaboration with SRNL and NU will develop durable, highly active, low-cost, PGM-free electrocatalysts for polymer electrolyte membrane fuel cells designed and synthesized using a unique, bottom-up, rationally designed approach. Electrocatalysts are produced via polymerization reaction followed by a high-temperature pyrolysis step. Additionally, this project focuses on catalyst site and ORR mechanistic modeling to better understand the structure-property relationship.

08 HYDROGEN↗
DOE OSTI2023

Development and Commercialization of Heavy-Duty Battery Electric Trucks Under Diverse Climate Conditions (DTNA EMG Innovation eCascadia 2.0 Final Technical Report)

During this project DTNA advanced heavy-duty transportation technologies to produce the eCascadia 2.0, a fully commercialized Class 7/8 electric tractor with the range and durability to meet the needs of 70% of freight movement in the United States. The eCascadia2.0 provides flexibility, operational performance, efficiency, and maintenance cost savings to the end user. The most direct outcome of this project is a commercially viable zero-emission heavy duty option with a 250-mile daily range and sufficient payload for regional haul duty cycles. The larger outcome is an acceleration of the market transformation away from petroleum-based fuels. DTNA’s comprehensive sales team, dealer network, customer network and maintenance and support teams will ensure that this is not a standalone zero-emission truck, but rather one that can be produced, marketed, and operated at scale to realize vast greenhouse gas and criteria pollutant emissions reductions, while also bringing zero emission vehicles closer to cost parity.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Radon Photoionization: Project Technical Report

In most low-background physics experiments, radon is a significant and problematic source of background radiation because it is inert and sufficiently long-lived to pervade laboratory spaces. It may be possible to manipulate (and thus mitigate) radon electromagnetically by taking advantage of its relatively low first ionization energy. When considering ambient-temperature gas phases, only iodine is comparable. The other noble gases, and the most important constituents of breathable air (nitrogen and oxygen), all have higher ionization energies; so it may be possible to selectively manipulate radon in a variety of gas streams by ionizing it with an appropriately low-energy source of photons. Radon’s first ionization energy is in the vacuum UV part of the electromagnetic spectrum, which can be produced using a deuterium lamp. In this report, we present our attempts to manipulate radon via UV photoionization in a laboratory setting. This approach has the potential to increase radon removal efficiency from gases and/or to improve the efficiency of radon detectors. Unfortunately, our experiments suggest that either the life-time of a photoionized radon ion (before it re-neutralizes) is too short to be of much practical use and/or that our low-cost UV-photon source was not sufficiently energetic for efficient photoionization of radon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Final Technical Report: Impact of Wildfires on Solar Generation, Reserves, and Energy Prices

This study quantifies the potential impacts of wildfires on the California grid, specifically the impacts under three different wildfire scenarios: a "no wildfire" scenario and two wildfire-specific scenarios, "2020 wildfire" and "enhanced wildfire" (with both wildfire scenarios assuming spatial distribution of the wildfire location the same as the 2020 fires). The study combines each scenario with two solar energy infrastructures: one corresponding to the current solar installation and the other to future (midcentury) solar installation. The analysis is conducted using state-of-the-science modeling tools: primarily WRF-Chem for atmospheric modeling with chemistry to account for impacts of wildfires on solar radiation and PLEXOS for electricity market simulations. The analysis suggests that wildfires can significantly attenuate solar radiation at both short downwind distances as well as far from the emissions sources. Although the study is limited in scope, and the analysis studies only a few of the many factors that can affect photovoltaic generation and electricity markets, it indicates that wildfire smoke is an important factor that needs to be carefully considered and analyzed in planning the future grid.

electricity market↗
DOE OSTI2023

Neutrinos and Dark Matter Across Energies and Epochs (Final Technical Report)

The opportunities afforded by upcoming next-generation neutrino experiments offer new physics potential that is complementary to high-energy collider searches. Although much lower in energy, the combination of large detectors and high intensity proton beams yields novel sensitivity to new physics. The types of new physics signals include both those which are terrestrially sourced as well as astrophysically produced. Within this project specific focuses include: (1) BSM searches at neutrino and dark matter experiments to look for axion-like particles, heavy neutrinos, and new force carriers; and (2) BSM signals from astrophysics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The application of parallel kinetic simulations to laser and electron transport through plasmas (Final technical report)

This is a final report for the grant entitled, “The application of parallel kinetic simulations to laser and electron transport through plasmas”. The objectives of this grant were to significantly advance the fundamental understanding of the nonlinear optics of plasmas and electron transport in high-energy-density laboratory plasmas (HEDLP), including conditions of relevance to Inertial Fusion Energy (IFE). The ultimate goal was to use the understanding to determine how to fully control laser plasma interactions. The primary research tools were our own kinetic particle-in-cell software, OSIRIS, that includes kinetic physics and can run effectively on leadership class computing facilities. Therefore, one objective was to ensure that OSIRIS in continually improved so that it was more accurate and could effectively utilize state-of-the-art computing facilities. Another objective was to attract and train young researchers into the field of high energy density plasma physics. To meet the research objectives, the funds from this proposal were used to conduct research on stimulated Raman scattering (SRS) and enhance our PIC software OSIRIS. It was found that small normalized magnetic fields can in some cases mitigate SRS and that speckles can mutually interact through SRS. It was also found that it is possible for instabilities drive near quarter critical (e.g., the high frequency hybrid instability-HFHI) can generate light waves that propagate back down a density gradient where they can rescatter into the HFHI at 1/16 of the original quarter critical density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Cyberguardians and STEM Warriors (Final Technical Report (FTR))

In the past decade, solar power, with and without energy storage has become the fastest growing source of energy generation in the world. In the U.S., solar employment more than doubled from 105,145 jobs in 2011 to 255,037 jobs in 2021, four times faster than the U.S. job growth rate overall. These factors, combined with technology advancements, creates a skills gap that puts tremendous stress on society to deliver the workers to fill the open job requisitions. The Cyberguardians and STEM Warriors project (Cyberguardians) was designed to address the trained-worker shortage in the energy industry in three ways: 1) by developing educational curriculum that addresses DER technology changes; 2) by delivering curriculum to prospective workers, including military veterans and their families, via universities, community colleges, and vocational training outlets; and 3) introducing individuals who have completed training to employers that can hire them. Cyberguardians exceeded its curriculum goals by producing 27 academic units of university-accredited material (12 total courses) covering energy fundamentals, smart inverters, Distributed Energy Resource (DER) data communication, cybersecurity, standardization, certification, data analytics, and IEEE 1547 standard topics. The North American Board of Certified Energy Practitioners (NABCEP) also accredited the material for use in their credential program. Seven instructors were recruited and trained, and six academic institutions (University of California San Diego, State University of New York, North Carolina State University, Harper Community College, Green Village Academy, and the SunSpec Alliance) were enlisted, meeting program goals. All course material was published under the Creative Commons license and made available royalty free, thus providing a long-lasting public benefit. The program’s outreach program vastly exceeded program goals and incorporated the efforts of 13 outreach partners (11 of which are veteran focused), an advisory board representing 15 companies, webinars and 10’s of thousands of email messages sent to prospective students and hiring managers. Despite these efforts, the global pandemic depressed anticipated program participation by about a third. Still, a total of 396 students enrolled and 289 completed the courses and were accredited. The job applicant task achieved similar results (111 realized vs a 174 goal) but reported job placement was weaker at (9 realized vs. a 51 goal). The Cyberguardians program fills a critical void for cost-effective, royalty-free curriculum and training pertaining to DER technologies and cybersecurity that prospective energy workers must possess to be effective in the 21 st century. On this basis alone, the investment of taxpayer funds will pay dividends for years to come.

14 SOLAR ENERGY↗
DOE OSTI2023

Further development of finite-temperature density functional theory (Technical Report on FG02-08ER46496)

The final year of funding was spent supporting research into extending conditional probability theory to generate the thermal dependence of PBE. The necessary background work led to a paper being published on the uniform electron gas (Dennis Perchak, Ryan J. McCarty, and Kieron Burke, Phys. Rev. B 105, 165143 (2022).). The graduate student John Kozlowski also contributed to a mathematical paper about DFT (Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, and Kieron Burke, Letters in Mathematical Physics 113, 42 (2023).).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Non-Technical Barriers to Geothermal Development in California and Nevada [Slides]

This presentation presents the findings of our study, including an analysis of federal, state, and local geothermal regulatory and permitting processes, case studies analyzing site-specific attributes that may impact project development at four selected geothermal project sites, an analysis of cost and timeline implications for geothermal project development, and the results of a qualitative study focused on inter-agency coordination and collaboration efforts between federal, state, and/or local agencies for geothermal projects located in California and Nevada. Our analysis found that development timelines may be impacted by multiple federal and state environmental review processes and duplicative permitting requirements as well as coordination efforts between numerous federal, state, and local agencies involved in issuing authorizations and permits necessary for project development. In addition, projects in California and Nevada may face site-specific environmental challenges due to the presence of sensitive resources (e.g., biological species and species habitat, cultural resources) that may result in project construction delays. Our study results also indicate that protracted geothermal development timelines caused by delays in acquiring necessary permits and environmental reviews may result in loss of generated electricity revenue and additional financing costs, which may increase economic uncertainty associated with project development. Through our qualitative analysis, we found that utilization of best practices, including tiering to existing environmental review documents and developing memoranda of understanding, which clearly delineate agency roles and responsibilities may reduce overall project timelines, costs, and uncertainties associated with geothermal project development in California and Nevada.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Energy Transitions Initiative Partnership Project: Wainwright, Alaska. Cohort 1 Technical Assistance: Assessment of Energy Efficiency, Renewable Energy, and Energy Storage Options

This project identified pathways to reduce energy consumption and enhance indoor environmental quality and resilience of a 1,500-square-foot former federal armory building owned by the tribe as it is renovated as a community multipurpose facility. The scope included thermal evaluation of multiple building efficiency measures, and a techno-economic exploration of an on-site renewable energy and integrated energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Clean Energy Technology Applications on US Mine Land: Technical Analysis

As the United States transitions toward a clean energy economy, an opportunity exists for redeveloping the more than 17,000 mine land sites located across the nation with clean energy technologies, which have a combined potential for generating more than 85 GW of clean electricity. This report provides an overview of the potential of demonstrating and deploying clean energy projects on current and former mine land. Clean energy project refers to a project that demonstrates one or more of the following technologies: solar; microgrids; geothermal; direct air capture; fossil-fueled electricity generation with carbon capture, utilization, and sequestration; energy storage, including pumped storage hydropower and compressed air energy storage; and advanced nuclear technologies. The report discusses the following technologies and their potential for creating jobs and generating tax revenue that would result in direct and indirect benefits to the local economy: Solar photovoltaics (PV) is being developed on current and former mine land in various parts of the world, including the United States. This approach is attractive because it requires limited infrastructure investment and would utilize the bare surfaces of mines and tailing ponds. Solar resource availability may be greater in the southern regions, including the Interior and Appalachian Basins and the southwestern United States. However, since some mine land sites include areas of significant change in elevation, the deployment of PV on mine land may require sophisticated planning to account for shading and irradiance, or may require regrading of the areas. PV does not create significant environmental risks and generally does not face public resistance; Geothermal systems are often spatially and genetically associated with ore deposits, and in some cases, they have been discovered while in search for epithermal mineral resources. Numerous diverse geothermal applications have been employed at mine land around the world, including power generation, mineral extraction from geothermal brines, process heating, direct use for other mining operations, and direct use for non-mining operations and subsurface energy storage, including geothermal heat pumps. Case studies highlighting these applications provide key lessons relating to identifying drivers and barriers to geothermal resource deployment and can be used to create screening tools for identifying the types and locations of mine land most amenable to utilizing geothermal resources; Carbon capture, utilization, and sequestration technologies include direct air capture (DAC) and enhanced weathering. DAC technologies include air contactors, regeneration systems, and CO 2 compression systems. Captured CO 2 can be converted to valuable feedstocks or possibly injected into abandoned subsurface mines where it would be absorbed by alkaline rock waste and mine tailings or by the porous minerals along the walls of the mine. DAC systems can be coupled with energy sources such as wind, solar, grid, or geothermal. Many DAC systems require a source of water or steam; however, some are expected to be net producers of water. Local impacts of DAC systems are expected to be low, and are related to land footprint, material disposal, and upstream impacts of energy and material production; Compressed air energy storage is an established energy storage technology in salt caverns. It has the potential for implementation in underground mines by pressurizing and storing a large amount of air using electrical compressors when excess electricity is available. When a need for discharge emerges, the air is used to spin turbines and produce the necessary volume of electricity. Abandoned or unused mine openings, including shafts, adits, access tunnels, and mined workings of any orientation, offer potential for vast amounts of compressed air energy storage if the site characteristics meet operational requirements; Pumped hydropower storage can be implemented in surface and subsurface mines. In surface mine applications, both reservoirs may be located in a mine pit or artificial reservoirs made of excavated materials. In subsurface mines, the lower reservoir may be implemented by waterproofing and flooding mine shafts and tunnels. The water is then pumped from the lower reservoir to the upper reservoir during periods of low load and high production, and it is discharged through the turbines during periods of peak demand. The potential environmental damages associated with acidity of mine water or the presence of toxic chemicals incentivizes the development of closed-loop technologies, in which water circulates inside the pumped hydropower facility without being discharged into the external water basins; Advanced nuclear energy technologies include small modular reactors, which can be deployed locally to produce electricity and heat. Such units require seismic stability and a supply of cooling water, but population constraints may exist in some areas. Therefore, remote mine land could represent an optimal location for siting advanced nuclear energy technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Distributed Embedded Energy Converter Technologies for Marine Renewable Energy (A Technical Report)

The domain of distributed embedded energy converter technologies (DEEC-Tec) is a nascent and underexplored paradigm for harvesting and converting marine renewable energy. The paradigm distinguishes itself through its use of many small distributed embedded energy converters (DEECs) that, ultimately, are assembled through the creation of "DEEC-Tec metamaterials" to create an overall larger marine renewable energy harvesting and converting structure. As an example, such a structure could be an ocean wave energy converter - a converter whose structure is made from various types of DEEC-Tec metamaterials that harvests ocean wave energy and converts that energy into something more useful such as electricity. To that end, DEEC-Tec can be viewed at three different technology levels: (1) individual distributed embedded energy converters, also known as DEECs; (2) DEEC-Tec metamaterials-essentially, pseudo-materials made from the interconnection of many DEECs; and (3) overall larger complete marine renewable energy harvesting-converting structures-these structures being made from DEEC-Tec metamaterials. Arising directly from the application of DEEC-Tec to harvest and convert ocean wave energy are several noteworthy benefits, some of which include: (1) the lack of load concentrations into singular components or subsystems, (2) broad-banded ocean wave energy frequency harvesting and conversion, and (3) inherent redundancy-failure of some individual DEECs does not represent a failure of an entire DEEC-Tec-based WEC. This report describes DEEC-Tec by way of descriptions of those three technology levels: individual DEECs, DEEC-Tec metamaterials, and DEEC-Tec-based WECs. Moreover, the report describes corresponding research approaches and methodologies for related concepts such as DEEC-Tec-based WEC topologies and morphologies in addition to manufacturing and fabrication techniques found suitable for the application of DEEC-Tec within the general domain of marine renewable energy-moving beyond only ocean wave energy conversion.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Disruption Mitigation Solutions for Long Pulse Tokamaks (Final Technical Report)

The project "Disruption Mitigation Solutions for Long Pulse Tokamaks" was a collaborative effort between ORNL, GA, and UCSD. The main goal of the project was to study the injection of shattered cryogenic pellets (SPI) as a method of reducing wall damage from global tokamak plasma instabilities called disruptions. This work was primarily carried out in the JET tokamak in the UK. The team already had extensive experience studying PSI in the medium sized DIII-D tokamak in the US, but adding data from the larger JET tokamak enabled more confident extrapolation to the even larger planned ITER tokamak in France. Each of the collaborating institutions focused on different aspects of SPI disruption mitigation. The UCSD collaboration focused on the volume recombination of post-disruption runaway electron (RE) beams by massive hydrogen injection. Disruptions can sometimes result in the formation of toroidal (ring shaped) beams of highly energetic (relativistic) electron beams, which can cause serious local wall damage, even in present-day tokamaks. A promising method to reduce wall damage from the RE beams is to inject massive amounts of H 2 or D 2 into the beams using SPI. although the precise method by which the injected H 2 reducses RE wall damage is still being investigated, it seems clear that a necessary and required step for the reduction to occur is for the H 2 injection to cause volume recombination (free electron density reduction) of the background cold plasma surrounding the fast electron beam. The UCSD collaboration focused on answering the question of if this recombination could be achievable in the future reactor-size tokamak ITER using realistic levels of H 2 injection. A model capturing the most essential physics was developed and was constrained using both DIII-D and JET data. This model was then used to extrapolate to ITER. It was predicted that RE beam recombination should be achievable in ITER, although in the worst-case scenari (a 10 MA Re beam in ITER), recombination is barely achieved within the maximum allowed levels of H 2 injection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Second Target Station Project (CHESS Technical Report)

CHESS is a direct geometry neutron spectrometer designed to detect and analyze weak signals intrinsic to small cross-sections (e.g., small mass, small magnetic moments or neutron absorbing materials). This instrument is optimized to enable unprecedented characterization of quantum materials, spin liquids, thermoelectric and battery materials, liquids, and soft matter. The ability to simultaneously measure dynamic processes over a wide energy range for very small samples will make CHESS the spectrometer of choice for the initial exploration of new materials. The broad dynamic range will also be well matched to measurements of relaxation processes and excitations in soft and biological matter. The 15 Hz repetition rate of STS enables use of multiple incident energies within a single source pulse, greatly expanding the information gained in a single experiment. An essential feature of CHESS is the capability for polarization analysis to separate nuclear from magnetic scattering or coherent from incoherent scattering in hydrogenous materials, and better understanding spin-anisotropic correlations. This instrument will employ advanced sample environments such as high-pressure cells, dilution refrigerators, high field cryo-magnets and polarization devices, as well as combinations of these, to solve problems at the forefront of materials research. CHESS will be one of the flagship spectrometers of the Second Target Station (STS), providing world leading capabilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗