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At least 829 records · Page 46

Modeling Charge Transfer Excitation with Variation After Response Quantum Monte Carlo (Final Technical Report)

The electronically excited states of molecules play critical roles both in spectroscopy and in technological application, ranging from UV/Vis absorption experiments to the production of solar fuels. However, certain types of excitations, such as charge transfer excitations, remain difficult to treat with existing methods such as time dependent density functional theory or linear response coupled cluster. Under this Early Career Research Award, we developed a number of different theoretical methods to address this issue, which began with Variational Monte Carlo methods and branched into multiple types of excited-state-specific quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Industrial Assessment Center for Underserved Delmarva Area

This report summarizes the work done by the Industrial and Training Assessment Center at the University of Delaware under the award number DE-EE0008796. The 38 audits performed during this period (DL0178 – DL0214) happened from October 2019 to October 2022. The facilities audited belong to a total of 27 industry types, according to the Standard Industry Classification (SIC).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Cellulose and the control of growth anisotropy

The overall aim of the award was to understand how the anisotropy of plant cell expansion is controlled by cellulose microfibrils. As experimental material, the project used roots of the popular model plant species, Arabidopsis thaliana. In general, cellulose governs expansion anisotropy by virtue of its strength and organized deposition. Because of their rigidity and alignment, cellulose microfibrils endow the cell wall with mechanical anisotropy; cell walls deform more easily in the direction perpendicular to the microfibrils compared to the parallel direction. Expansion anisotropy thus depends appreciably on the control of cellulose alignment.

59 BASIC BIOLOGICAL SCIENCES↗

Zero Emission Cargo Transport (ZECT) II Demonstration: South Coast Air Quality Management District (Final Report)

The South Coast Air Quality Management District (South Coast AQMD), California Air Resources Board (CARB) and Southern California Association of Governments (SCAG) — the agencies responsible for preparing the State Implementation Plan required under the federal Clean Air Act — have agreed that attainment of federal air quality standards for the region will require a transition to the broad use of zero and near-zero emission energy sources in cars, trucks and other equipment. Accordingly, the 2012 South Coast AQMD Air Quality Management Plan, the SCAG 2012 Regional Transportation Plan, and the “Vision for Clean Air: A Framework for Air Quality and Climate Control Planning” all identify the need to immediately enact a phasing in of zero and near-zero emission technologies to meet air quality goals. In 2014, South Coast AQMD was awarded grant funding under the US Department of Energy Zero Emission Cargo Transport (ZECT) II Demonstration program to develop and demonstrate zero-emission drayage trucks for goods movement operations between the Port of Los Angeles (POLA) and Port of Long Beach (POLB) near dock rail yards and warehouses: 1) development and demonstration of zero-emission fuel cell range extended electric drayage trucks and 2) development and demonstration of hybrid electric drayage trucks. The purpose of this project was to accelerate deployment of zero emission cargo transport technologies to reduce harmful diesel emissions, petroleum consumption and greenhouse gases in the surrounding communities along the goods movement corridors that are impacted by heavy diesel traffic and the associated air pollution. Between 2014 – 2024, six ZECT II zero-emission fuel cell drayage truck platforms, including fuel cell range extended and CNG hybrid trucks, were successfully designed, developed, integrated, built, tested, and demonstrated with drayage fleet operators in transportation corridors within areas of the South Coast AQMD jurisdiction in Southern California such as in and around POLA and POLB. Portable hydrogen refueling was deployed to support the fuel cell vehicles. The project had real-time improvement with on-going debugging and optimizations while the vehicles were under demonstration. All platforms demonstrated sufficient or excess power, torque, and energy to support 82,000lbs Gross Vehicle Weight Rating and gradeability to perform their daily duty cycles. Collectively, the trucks drove over 23,000 miles during their respective demonstration phases. The ZECT II project was the first of its kind to demonstrate the commercial viability that supported the additional technology breakthroughs for Class 8 zero emission trucks and validations as well as the regulatory basis for all the zero-emission regulation that we know today, such as the Innovative Clean Transit regulation, Advanced Clean Trucks and Clean Fleet regulations.

08 HYDROGEN↗

Coal Enhanced PEEK Filament Production for Additive Manufacturing in Industrial Services

The project (Award DE-FE0032146), led by Baker Hughes in collaboration with the University of Wyoming, aims to develop composite PEEK (Polyether-ether-ketone) materials enhanced using coal-derived graphene-based additives suitable for additive manufacturing (3D printing). Coal char (CC), graphene oxide (GO), and reduced graphene oxide (rGO), derived from Powder River Basin (PRB) coal, were successfully integrated into commercial PEEK feedstock. The composite PEEK materials demonstrated tensile and flexural strengths and modulus, Shore hardness, and thermal properties similar to unfilled PEEK. Dielectric strength of 0.5% GO/PEEK is twice that of unfilled PEEK. However, tensile elongation and Izod impact toughness of the composite materials are lower than unfilled PEEK. The 10% CC/PEEK material also shows good recyclability albeit with slightly increased glass transition and cold crystallization temperatures. Filaments of the composite PEEK materials were fabricated using a Filabot system. 3D printing of the composite PEEK initially encountered feeding stoppage caused by the non-uniform diameter of the filament, which was resolved by reducing the nominal diameter from 1.75 to 1.65 mm. The printability of the composite PEEK filaments is limited in geometry and build time, driven by differences in base PEEK feedstock from the commercial PEEK filament at printing conditions. Prototype part printed using the composite filaments shows inconsistent bead width and bead interruption resulting in porosity. Preliminary process and economic evaluation using PRB coal char estimates the cost of GO to be $0.5/lb. Considering the small fraction expected in the composite PEEK, the GO cost is several orders of magnitude lower than the commercial PEEK filament. It is recommended that the printability of composite PEEK filaments to be improved by optimizing the composite PEEK material at the printing conditions and reducing the variations in filament extrusion. Also important is to identify the mechanisms of how coal-derived additives affect the composite PEEK performance and printing characteristics to allow customized material design and processing for target performance.

01 COAL, LIGNITE, AND PEAT↗

Beyond Classical Searches: Enabling New Discovery Potential at the LHC (Final Technical Report)

The major goals of this project are: • 1. Employ Machine Learning to solve combinatorial problems in searches for new physics phenomena, with a focus on multijet signatures. • 2. Enable high-precision tracking for CMS at the HL-LHC by carrying out the Outer Tracker project for the Phase-II detector upgrade. Compared to the original proposal, the scope is reduced due to reduced resources in final award. In particular, the program of long-lived particle searches was descoped at that time due to lack of resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Biosynthesis of bioprivileged, linear molecules via novel carboligase reactions

Over the award period, we made progress on the three aims. We screened twenty-five carboligases for activity coupling twenty-one possible -keto acids (Aim 1). The carboligases were selected across a diverse set of protein sequences. Using Q-Exactive UHPLC-MS, we tested a total of 210 coupled products per enzyme and generated a dataset of 5250 enzyme-substrate activity relationships. We identified multiple enzymes that had activity for synthesizing suberic acid and heptanoic acid (Aim 2). We built a random forest model for predicting the activity of each enzyme toward substrates on which it was not tested using the data from Aim 1. Finally, we evaluated growth defects that occurred due to expression of different carboligases in E. coli (Aim 3). We were able to identify specific metabolites and putative pathways that, when supplemented in the media, recovered the growth defect associated with the presence of specific carboligases. We are in the process of publishing two manuscript describing the methods for high-throughput screening of enzyme promiscuity, using machine learning to predict activity on untested substrates, and enzyme activity data we collected. This project has produced enabling data for biosynthesis of a range of new-to-nature compounds to support biomanufacturing.

60 APPLIED LIFE SCIENCES↗

Optimal Transport as a Tool for Scientific Discovery in Radiation Biology

This report summarizes findings from research conducted for the “Exploration of the Poten tial for Artificial Intelligence and Machine Learning to Advance Low-Dose Radiation Biology Re search” (RadBio-AI) program, supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under Awards KP1601011/FWP CC121 and KP1601017/FWP CC121. The research reported here was undertaken in an effort to assess the potential of optimal measure transport methods as components within the larger scope of a com putational framework envisioned to support research in the radiation biology domain. Within this effort, our interest centered on enabling a unified generic framework where probabilistic modeling, inference, and statistical learning can be carried out for a wide range of data distributions. As described next in Section 1 (and in more detail in our original publication), optimal measure transport offers the possibility of such unified approach.

97 MATHEMATICS AND COMPUTING↗

Demonstration of Utility Managed Smart Charging for Multiple Benefit Streams (Final Report)

In the summer of 2020, the U.S. Department of Energy (DOE) awarded funding to Exelon’s Maryland utilities—Baltimore Gas and Electric (BGE), Delmarva Power & Light (DPL), and Potomac Electric Power Company (Pepco)—to implement the Smart Charge Management (SCM) pilot. This initiative aimed to design and implement managed electric vehicle (EV) charging strategies, evaluate the grid impacts of EV charging, and assess the utilities' ability to control EV load based on real-time grid conditions. The SCM pilot explored four aspects for continued improvement: (1) cybersecurity and managed charging functionality testing of two vendor platforms—WeaveGrid (telematics-based) and Shell Recharge Solutions (network-based)—which pursued charge scheduling and optimization through distinct approaches; (2) an analysis by Argonne National Laboratory (ANL) modeling team of three potential SCM enrollment scenarios within BGE and Pepco service territories over the next decade to assess future scalability; (3) employing customer engagement strategies, including surveys and a responsive pricing approach; and (4) the launch and implementation of pilots in Exelon’s Maryland territories in collaboration with WeaveGrid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

SCGSR Final Report

Dual phase noble liquid time projection chambers (TPCs) have an unprecedented sensitivity towards dark matter searches and neutrinos, owing to their ability to detect single electrons. When a particle deposits energy into one of these detectors, electrons are released and drifted into a gaseous region of high electric field. In the gas, the electrons are accelerated to produce extra light into what is called an S2 pulse. This light is far easier to detect than the current induced from a single electron. The two widely used elements for noble liquid detectors are Xe and Ar. Xe has a larger chance of being hit by neutrinos or dark matter, but ends with a lower (i.e. harder to detect) energy when struck. However, Ar light is hard to reflect and detect due to its short wavelength which is absorbed by most materials. While one may use TPB to re-emit this light at a longer wavelength, spatial variations of TPB thickness can smear the amount of re-emitted light, and thus cause a poor S2 energy resolution and spatial resolution. Furthermore, a single electron pulse in Ar is spread over a much longer time than one in Xe, which makes it harder to identify single electrons in Ar. The goal of Xe doping is to combine the best aspects of Ar with the best aspects of Xe. More specifically, this means a detector with a larger yield of photons and electrons produced per energy deposition, an ability to collect more of the light given by those signals, and a narrower pulse from the electron signal. During this project, we developed and operated a detector that can overcome the thermodynamic challenges of Xe doping – namely, preventing Xe from freezing. In the first experimental run during this award period, we found that we can achieve at least 5% of Xe in LAr, and measure the Xe concentration in the gas. In the second run, we installed our detector and saw the first S2 pulses in a dual phase Xe doped LAr TPC. With the data we took, we quantified the effect of Xe doping on the detectability of wavelength-shifted light produced in a Xe doped Ar mixture, as well as the single electron pulse shape. While the Ar light has successfully been wavelength shifted, we learned that much to our surprise, Xe doping actually makes the S2 pulse wider before it makes it narrower.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final Technical Report)

This is a technical report from the lead institution – University of Utah, Kahlert School of Computing – funded under the Department of Energy, Office of Science, Office of Advanced Scientific Computing Research under award number DE-SC0022252. We summarize our work done over the three years of funding received. The relevant papers and software have already been uploaded at the DOE site.

97 MATHEMATICS AND COMPUTING↗

Electric Vehicle Charging Analytics and Reporting Tool (EV-ChART): Data Format and Preparation Guidance (V.5.0)

The Joint Office of Energy and Transportation maintains the Electric Vehicle Charging Analytics and Reporting Tool (EV-ChART), which provides a centralized hub for submitting electric vehicle (EV) charging infrastructure data directed by the Federal Highway Administration (23 CFR 680.112(a)-(c)). EV-ChART provides a streamlined data submission process and an integrated set of analytic tools, connects to other data sources, and empowers data sharing and access across stakeholders, including the public. Any data shared publicly will be aggregated and anonymized to stay in accordance with 23 CFR 680. This EV-ChART Data Format and Preparation Guidance provides a comprehensive overview of the data reporting requirements as authorized under 23 CFR 680.112(a)-(c)). The guidance is intended to be used alongside the EV-ChART Data Input Template, which defines the tabular data structure that these data submissions must follow. Per 23 CFR 680.112(a)-(c), the annual and quarterly data submissions are required of all National Electric Vehicle Infrastructure (NEVI) Formula Program projects, as well as projects for the construction of publicly accessible EV chargers that are funded with funds made available under Title 23, United States Code, including any EV charging infrastructure project funded with federal funds that is treated as a project on a federal-aid highway. One-time data submissions are required of both the NEVI Formula Program projects and grants awarded under 23 U.S.C. 151(f) for projects that are for EV charging stations located along and designed to serve the users of designated Alternative Fuel Corridors (AFCs). Other information and data required in 23 CFR 680, such as 23 CFR 680.112(d), 23 CFR 680.116(c), and 23 CFR 680.106(a), are not discussed in this guidance.

33 ADVANCED PROPULSION SYSTEMS↗

Design of Novel Hot Gas Component for Gas Turbine Engines Enabled by Materials and Additive Manufacturing Process Development

This CRADA project was the result of a project award under FOA-DOE-0001980. The overarching FOA project team consisted of researchers from Carpenter Technology Corporation (CTC), Solar Turbines Incorporated (Solar), Pennsylvania State University (PSU), University of California-Santa Barbara (UCSB), and Oak Ridge National Laboratory (ORNL). Evaluations were conducted on two high-γ’ superalloys that were designed by CTC and the UCSB. One alloy named GammaPrint-700 (GP-700) is a cobalt-base superalloy. The other alloy named GammaPrint-1100 (GP-1100) is a nickel-base (Ni-base) superalloy. PSU provided expertise and experimental testing of the thermal performance of AM micro-cooling architectures. ORNL provided expertise with the AM superalloy materials characterization and AM processing science. Solar provided turbine component design expertise. The focus of this CRADA report is to document the efforts between ORNL and CTC towards the development of superalloys designed for AM. The project goal was to use an AM processable high-temperature superalloy and design for Additive Manufacturing (DfAM) techniques to design an efficient turbine component (i.e. a turbine tip shoe) with enhanced cooling features that can only be fabricated through additive manufacturing (AM). The efficiencies of existing combined heat and power (CHP) engines are capped by both component design and materials limitations. However, AM of a tip shoe component from a γ’strengthened superalloy offers the design flexibility to increase the efficiency and power of an industrial gas turbine. This project brought about advancements in the DfAM tip shoe design space and in the area of high temperature superalloys processable through laser powder bed fusion (LPBF) AM. State of art computation design tools were utilized to optimize unique cooling features into a tip shoe component design. A two-prong materials development approach was taken to support development of the AM tip shoe geometry. The first approach centered on investigating the processability and the appropriate process science for the industry standard high-γ’ nickel-base (Ni-base) superalloy Mar-M247. This superalloy is typically cast and considered non-weldable by traditional welding standards. In the course of this work, the alloy was not deemed feasible for process scale-up due to significant cracking issues during printing. The second approach focused on the development and evaluation of a novel cobalt-base superalloy, GammaPrint™-700 (GP-700 and a Ni-base superalloy, GammaPrint™-1100 (GP-1100) designed to mitigate the significant AM processing issues with Mar-M247. The processability of these two alloys were investigated through electron beam melting (EBM) binder-jet AM (BJAM), and LPBF as a risk mitigation for manufacturability. To be considered a candidate material for down-selection to proceed to full-scale AM tip shoe engine testing trials, the high temperature creep rupture strength was required to achieve at a minimum, a Larsen Miller Parameter (LMP) increase of 10.9% over the baseline material LPBF AM Hastelloy X.

99 GENERAL AND MISCELLANEOUS↗

Formation of Organic Compounds Through Meteoritic Atmospheric Shock

This document is a Final Technical Report for DoE award DE-SC0023375 “Formation of Organic Compounds Through Meteoritic Atmospheric Shock”. The document includes a summary of topics studied, specific tasks completed, challenges, and results from the project. The main goal of this project was to investigate the production of organic molecules and/or complex inorganic precursor molecules in a plasma environment reminiscent of the environment surrounding meteoroids during atmospheric entries. The specific hypothesis tested in this project was that meteoroid ablation during the entry and the chemical reactions in the meteoroid plasma tail could have produced significant amounts of organics or precursor inorganics in the Early Earth’s atmosphere. Investigation of these processes is essential in understanding the origins of life on Earth and the search for life beyond our planet. This project was focused on a set of experiments conducted at the Utilizing the DIII-D tokamak in San Diego, CA. The experiments aimed to study the interaction of carbonaceous and silica materials (typically found in meteoroids) with mixtures of hot plasma gases (mimicking atmospheric entry conditions. The material samples and gas mixtures were selected to investigate the synthesis of the organic compound urea – a key ingredient in the origin of life – or one of its precursor, the complex inorganic compound ammonia.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hydrochlorination of Uranium Dioxide in a Molten Salt Mixture- Phase 2: Sparged Benchtop Reaction Vessel Experiment

In 2023, Metatomic® Inc., a South Carolina based company, was awarded a Gateway for Advanced Innovation in Nuclear (GAIN) research voucher for a proposed series of experiments aimed at demonstrating the viability of a spent nuclear fuel (SNF) recycling process patented by Metatomic Inc. For the GAIN voucher, Metatomic Inc. selected Savannah River National Laboratory (SRNL) as a partner in executing the proposed proof-of-concept experiments. This report outlines the proof-of-concept experiments performed by SRNL for Metatomic Inc. during Phase 2 (of 2) experimentation. Though Phase 1 provided evidence of successful hydrochlorination, Phase 2 highlighted the nuances and challenges associated with scaling the reaction. The target UCl 4 species generated by the hydrochlorination of UO 2 generates water, which consumes UCl 4 . Compared to the single datapoint obtained at the end of the Phase 1 experiments, data collected at multiple timepoints during Phase 2 experiments indicated a presumed maximum percent conversion of 23% for this system that is likely influenced by water generation. Engineering improvements might be able to increase the percent conversion, but not likely to the degree needed for successful implementation of the technology. Moisture also presents an issue for the Hastelloy C276 reaction vessel. Eventually, corrosion will compromise the integrity of the reaction vessel, and the corrosion products could potentially affect the hydrochlorination chemistry. The presence of corrosion products, which were not produced in the Phase 1 alumina crucible, can and have created challenges when analyzing samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

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

Direct Air Capture (DAC) has been proposed as a means of reducing atmospheric concentrations of CO2. While DAC has been evaluated through lab-scale, bench-scale, and small-scale pilot units, large-scale deployment has not been achieved. Feasibility studies are one tool to understand the potential design, operation, performance, and impact of commercial-scale DAC. This paper presents the results of a feasibility study for a passive DAC system deployed at >100,000 tpy scale in three different regions across the U.S. and awarded to Carbon Collect by the U.S. Department of Energy National Energy Technology Laboratory (DOE NETL). The MechanicalTree™technology has been designed and engineered by Carbon Collect based on the concept initially developed at Arizona State University Center for Negative Carbon Emissions. It uses a tower of stacked, sorbentcontaining disks supported by a lifting mechanism, exposed to the air to capture CO2 during the adsorption phase. The disks are then lowered into a regeneration chamber for vacuum and steam regeneration to produce CO2 product during the desorption step. The modular tree design allows large installations with repeatable, mass-manufactured units connected to common utilities such as steam supply, vacuum, and CO2 processing for compression and geologic storage. The passive DAC system eliminates the equipment and energy of forced air fans by using natural air circulation to contact the sorbent with the CO2 in the air. Because of this, the performance is dependent on the wind speed in addition to the temperature and relative humidity. Performance and flow rate fluctuations were incorporated into equipment and facility design with considerations for turndown to 10% of maximum rated flow to allow operation in all seasons. The feasibility study was undertaken to evaluate the technology in different regions and climates. Three locations were selected for this study representing different climates: Alabama (hot and humid), California (hot and arid), and Wyoming (continental). For each region, the adsorption/desorption cycle was optimized including tuning the heat integration and cycle timings. The performance of individual trees was then scaled to the full facility with the same design of more than 20,000 trees common between all regions. The installations had expected average CO2 capture rates of between 330,000 and 485,000 tonnes of CO2 per year depending on the climate. The initial engineering design for the facility at each location was performed with cost and performance estimates for the trees, carbon purification and compression, and the balance of plant. To supply thermal and electrical energy for the facility, carbon-free or low-carbon power must be considered. Options for low-carbon, continuous thermal and electrical energy were considered. The best-performing option from those considered was identified to be an electrically-heated molten salt energy storage system, powered by an on-site photovoltaic field. During molten salt thermal discharge, steam is produced from heat exchange with the molten salt and used to generate power in a steam turbine as well as steam for regenerating the DAC carbon trees. The thermal and electrical supply and analysis is presented in the context of low-carbon power for carbon removal. Modelling and economics of transportation and geologic storage of the CO2 is considered and presented for each location. The results of the feasibility study are incorporated into the presented techno-economic and life-cycle assessments. This work is intended to provide an understanding of the performance, cost, and impact of capturing CO2 at the commercial scale and the impact of climate and regional siting on the considered passive DAC system.

42 ENGINEERING↗

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Primary System Thermal Fluids Analysis Model Development for the Compact High Temperature Gas Reactor (HC-HTGR) (Final Report)

Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is collaborating on the thermal hydraulic design and analysis of HC-HTGR reactor pressure vessel internals to ensure the reactor maintains sufficient safety margins during normal operation, shutdown, and accident conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗