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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Analyzing Next-Generation Supply Chains Using the Materials Flows through Industry Tool

The Materials Flows through Industry (MFI) tool is a supply chain modeling tool developed at the National Renewable Energy Laboratory (NREL) with funding from the Department of Energy's Advanced Manufacturing Office. MFI was created to identify and analyze opportunities to reduce the energy and carbon intensities of the U.S. industrial sector (Hanes and Carpenter 2017). In this work, we present an overview of the MFI tool's structure and capabilities, as well as the results of using MFI to analyze a novel NREL-developed process to 'upcycle' PET plastic into higher-value composite materials (Rorrer et al. 2019). This process combines recycled PET (rPET) plastic with inputs that can be derived from biomass, including muconic acid, acrylic acid, and ethylene glycol, to chemically break down the plastic back to its monomers in a process called glycolization. Then, repolymerization and the application of fiberglass yields the valuable glass fiber reinforced plastic (GFRP) composite, a performance material used in the manufacture of wind turbine blades, boat hulls, and other applications. This rPET-derived GFRP was found to have superior strength and fiberglass adhesion compared to conventional GFRP formulations. Our findings indicate that this GFRP production process, were it to be widely commercialized beyond its current lab-scale, could potentially reduce the fossil energy intensity of the GFRP supply chain by between 37% and 58% compared to the conventional method of GFRP manufacture from fossil-derived inputs. We also estimate potential supply chain greenhouse gas (GHG) emissions reductions between 30% and 40% from this process. Scaling these GHG offset estimates up to annual GFRP production in the U.S. would be roughly equivalent to removing between 150,000 and 200,000 vehicles from U.S. roads. These ranges of impact estimates represent the range of differences associated with the various economic allocation methods we have assumed for the intensity contributions from the first life of the PET plastic. Following Shen et al. (2010), we derive economic allocation factors from the current price ratios of clear- and green-colored recycled PET plastic to virgin PET resin ('waste-valuation' approach) or assume them to be zero in a more simplistic allocation ('cutoff' approach). Future work involving the MFI modeling tool will also be discussed, including preliminary results comparing the energy intensity of conventional and bio-based nylons manufacturing. Attendees will also be encouraged to conduct MFI supply chain modeling of their own by requesting a user account on the MFI web application, which is freely available to the public at the following address: https://mfitool.nrel.gov.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing

Perovskite photovoltaics (PV) have achieved rapid development in the past decade in terms of power conversion efficiency of small-area lab-scale devices; however, successful commercialization still requires further development of low-cost, scalable, and high-throughput manufacturing techniques. One of the critical challenges of developing a new fabrication technique is the high-dimensional parameter space for optimization, but machine learning (ML) can readily be used to accelerate perovskite PV scaling. Herein, we present an ML-guided framework of sequential learning for manufacturing process optimization. We apply our methodology to the Rapid Spray Plasma Processing (RSPP) technique for perovskite thin films in ambient conditions. With a limited experimental budget of screening 100 process conditions, we demonstrated an efficiency improvement to 18.5% as the best-in-our-lab device fabricated by RSPP, and we also experimentally found 10 unique process conditions to produce the top-performing devices of more than 17% efficiency, which is 5 times higher rate of success than the control experiments with pseudo-random Latin hypercube sampling. Our model is enabled by three innovations: (a) flexible knowledge transfer between experimental processes by incorporating data from prior experimental data as a probabilistic constraint; (b) incorporation of both subjective human observations and ML insights when selecting next experiments; (c) adaptive strategy of locating the region of interest using Bayesian optimization first, and then conducting local exploration for high-efficiency devices. Furthermore, in virtual benchmarking, our framework achieves faster improvements with limited experimental budgets than traditional design-of-experiments methods (e.g., one-variable-at-a-time sampling). This framework shows the capability of incorporating researchers’ domain knowledge into the ML-guided optimization loop; therefore, it has the potential to facilitate the wider adoption of ML in scaling to perovskite PV manufacturing.

14 SOLAR ENERGY↗
DOE OSTI2021

Diagnostic Testing for COVID-19 Bridging Study for QIAamp Viral RNA Extraction vs Beckman RNAdvance vs Thermofisher MagMAX

This report describes testing that was performed by LANL’s Biological Agent Testing Lab (BATL) to validate modifications to the CDC EUA 2019-Novel Coronavirus (2019- nCoV) Real-Time RT-PCR Diagnostic Panel (EUA-CDC-nCoV-IFU). BATL intends to implement the modifications to increase thoughput for daily testing . BATL validated the viral RNA extraction process, using the orignial component, QIAamp Viral RNA Mini Kit (Cat # 52906) and the new components, Beckman Coulter magnetic 96-well plate RNAdvance Viral kit (Cat # C63510), Thermofisher MagMAX Viral/Pathogen Nucleic Acid Isolation Kit (Cat # A48310). Equivalency was demonstrated between the original component and the Beckman Coulter magnetic 96-well plate RNAdvance Viral kit (Cat # C63510). Equivalency was also demonstrated between the original component and the Thermofisher MagMAX Viral/Pathogen Nucleic Acid Isolation Kit (Cat # A48310). Subsequently, substitution of the original component with either of these kits for viral RNA extraction increased BATL’s extraction capability from 100 samples per day to 279 samples per day.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Final Report – Cooperative Research and Development Agreement between National Energy Technology Laboratory and Oxergy, Inc.

The NETL Raman Gas Analyzer (RGA) has been demonstrated to have an extremely fast response (<1 second) multi-gas analysis capability. All but the noble gases are Raman active, although the Raman interaction is weak. The RGA uses a reflectively lined capillary as the optical cell, providing both a small sample volume for fast gas exchange, and a much greater Raman signal collection than traditional instrument configurations. This allows very fast measurement of fuel gases (hydrogen, methane, ethane, propane) as well as other common industrial gases (carbon monoxide, carbon dioxide, nitrogen, oxygen, and water). This provides a new enabling technology for faster, smarter process control based on the chemical composition of the gases in the process – including improved fuel flexibility and efficiency for power generation systems. Research and development up to 2016 resulted in the construction of two field prototypes of the NETL RGA, which has been in applied to various laboratory applications for testing. The results of the testing have been used to improve the RGA design, with the intent to support technology transfer. The quality of the optical capillary used in the RGA is critical to its performance, and prior work at NETL produced a few optical capillaries superior to those commercially available. The production of high optical quality capillaries, however, was inconsistent in its results. With the support of the DOE Office of Technology Transitions, through the Technology Commercialization Fund program, this project was undertaken to address this commercialization barrier and to also evaluate the possible application of Raman gas analysis to a supercritical water gasification process being developed by Oxergy Inc. Oxergy, a small business located in Fairbanks, Alaska, is developing ultra-compact thermochemical reaction devices built with advanced manufacturing processes. Chief Technology Officer Jonathan Kamler holds the (pending) patent to Oxergy’s core reactor technology. Oxergy maintains wet-lab and combustion-lab space at the University of Alaska Fairbanks Center for Sustainable Living in Palmer, Alaska, where Mr. Kamler operates a pilot-scale, supercritical water gasification system designed and built by Oxergy. Mr. Kamler also operates an All Powers Labs Power Pallet gasifier coupled to a 10KW electrical generator as a dry biomass test platform at the Palmer facility. Both systems are suitable for real-world, collaborative testing of Raman gas analysis applications. The objectives of the CRADA include making the production of high-quality optical capillaries consistent and high yield, investigating other options for optical waveguides, and testing the capillaries for measurements in supercritical water gasification. Success on these objectives will support commercialization of both the RGA and supercritical water gasification technologies. Through the work performed on this project, a new apparatus was constructed and optimized to provide consistent production of high-quality optical capillaries. Several thick-walled capillaries were coated using this apparatus and shipped to Oxergy in September 2018 for testing in both dry gasification and supercritical water gasification process monitoring applications at University of Alaska Fairbanks facilities in Palmer. The strong earthquake near Anchorage and Palmer in November 2018 caused extensive damage and closure of the facilities used by Oxergy, preventing Oxergy from proceeding with experimental testing before the end of the project; the facility has been closed indefinitely. Earthquake damage prohibited the completion of all the project objectives prior to the end of the project. However, significant progress was made toward addressing a core technology commercialization barrier. The largest and most mature potential market for Raman gas analysis is its use in analytical instruments, which require sensitivity and low detection limits, and Oxergy’s market research found that market inertia is a barrier to commercial success in this market. Although NETL’s innovations in capillary coating have substantially improved Raman gas analysis capability, the likely market is expected to be niche applications that value the fast detection of real-time changes in gas composition.

Chorpening, Benjamin↗
DOE OSTI2025

Enhanced Laser-Induced Graphene Microfluidic Integrated Sensors (LIGMIS) for On-Site Biomedical and Environmental Monitoring

The convergence of microfluidic and electrochemical biosensor technologies offers significant potential for rapid, in-field diagnostics in biomedical and environmental applications. Traditional systems face challenges in cost, scalability, and operational complexity, especially in remote settings. Addressing these issues, laser-induced graphene microfluidic integrated sensors (LIGMIS) are presented as an innovative platform that integrates microfluidics and electrochemical sensors both comprised of laser-induced graphene. This study advances the LIGMIS concept by resolving issues of uneven fluid transport, increased hydrophobicity during storage, and sensor biofunctionalization challenges. Key innovations include Y-shaped reservoirs for consistent fluid flow, hydrophilic polyethyleneimine coatings to maintain wettability, and separable microfluidic and electrochemical components enabling isolated electrode nanoparticle metallization and biofunctionalization. Multiplexed electrochemical detection of the neonicotinoid imidacloprid and nitrate ions in environmental water samples yields detection limits of 707 nm and 10 -5.4 m with wide sensing ranges of 5–100 µm and 10 -5 –10 -1 m, respectively. Similarly, uric acid and calcium ions are detected in saliva, demonstrating detection limits of 217 nm and 10 -5.3 m with sensing ranges of 10–50 µm, and 10 -5 –10 -2.5 m, respectively. Overall, this biosensing demonstrates the capability of the LIGMIS platform for multiplexed detection in biologically complex solutions, with applications in environmental water quality monitoring and oral cancer screening.

environmental monitoring↗
DOE OSTI2025

A Study of Emerging Ancillary Service Markets in Non-Restricted Regions of the Western Power Grid (CRADA Final Report)

Rising penetrations of renewable energy generation in the Western United States pose new requirements for ancillary services, which are the services required, in addition to energy service, in order to maintain the system reliability. This project combines the research capabilities of the National Renewable Energy Laboratory (NREL) and the University of Colorado at Boulder (CU-Boulder) to provide more accurate information to market participants and regulators about the present and future size and composition of ancillary service markets in the non-restructured regions of the West. This information would provide market participants and state and federal regulators with a more transparent view of future ancillary service markets, and allow for more efficient system planning in both the private and public sectors of the electricity market.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

A two-dimensional numerical study of the magneto-Rayleigh–Taylor instability with FLASH: Application to the staged Z-pinch concept

Magnetically driven implosions involving a liner collapsing onto a target are inherently vulnerable to the magneto-Rayleigh–Taylor instability (MRTI). Among the various approaches proposed to achieve fusion conditions within the target, the staged Z-pinch (SZP) concept employs a high-Z liner, the advantages of which remain an active area of investigation. Consequently, ongoing design optimization efforts are essential, while critical physical processes such as magnetic field (B-field) diffusion and radiation transport increase the complexity of required simulations. In this study, we utilize the new capabilities of the FLASH code to simulate in 2D, for the first time using this code, staged Z-pinch configurations (designated SZP1 and SZP1*), focusing on their stability. First, a comparison of simulation results with theoretical predictions of MRTI growth provide new insights into the often-overlooked influences of high mesh resolution and initial perturbation seeding on instability dynamics. These findings then lead to a discussion on potential improvements for future SZP experiments. These include the use of an axial B-field stabilization and the optimization of radiation transport processes during the implosion. The results presented herein establish the framework for simulating multi-dimensional Z pinches using the FLASH code and pave the way for the development of innovative experimental configurations leveraging its advanced simulation capabilities.

Adaptive mesh refinement↗
DOE OSTI2023

Beam test of a harmonic kicker cavity

A harmonically resonant kicker cavity designed for beam exchange in a circulator cooler was built and successfully tested at the Upgraded Injector Test Facility (UITF) at Jefferson Lab. This type of cavity is being considered for the injection scheme of the Rapid Cycling Synchrotron at the Electron-Ion Collider, where the spacing of neighboring bunches demands very short kicks. Operating with five transversely deflecting modes simultaneously that resonate at 86.6 MHz and consecutive odd harmonics thereof, the prototype cavity selectively deflects 1 of 11 electron bunches while leaving the others unperturbed. An RF driver was developed to synthesize phase- and amplitude-controlled harmonic signals and combine them to drive the cavity while also separating the modes from a field-probe antenna for RF feedback and dynamic tuning. Beam deflection was measured by sweeping the cavity phase; the deflection waveform agrees with expectations, having sub-nanosecond rise and fall times. No emittance increase is observed. Harmonically resonant cavities like the one described provide a new capability for injection and extraction at circulators and rings.

Bruker, M.W.↗
DOE OSTI2026

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity)

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity) project aims to demonstrate a novel, scalable method for removing carbon dioxide (CO 2 ) directly from ambient air and delivering it to cyanobacterial cultures to produce commodity biofuel, mid-value protein for supplements, and high value phycocyanin (PC), a natural blue colorant (Figure A). This approach uses low-cost, reusable anion exchange polymers embedded in modular mesh packets, which capture CO 2 during drying cycles when exposed to ambient air, and release concentrated CO 2 into aqueous cultivation systems. The project addresses a critical challenge in energy research needed for developing sustainable, economically viable methods of Direct Air Capture (DAC) that can be integrated with bio-based systems for fuel and chemical production. AUDACity contributes to scientific understanding by integrating materials chemistry, cyanobacterial biology, and system engineering to create a distributed CO 2 delivery platform. Key insights have emerged around the design of biocompatible sorbents, optimization of CO 2 capture-release cycles, and durability of packet-based delivery systems under outdoor conditions. Notably, the team has synthesized and tested a range of polymer sorbents, identified mechanisms of material degradation and fouling, and advanced both lab- and pilot-scale cultivation systems to evaluate performance. From a technical and economic standpoint, AUDACity shows promise for achieving cost-effective CO 2 capture and delivery into aqueous media and biofuel production. Preliminary techno-economic analysis (TEA) indicates that the DAC system based on current performance can reach $\$$680/tonne CO 2 delivered into aqueous solution; with reasonable improvements to sorbent lifetime, sorbent capacity, reducing water uptake the approach could reach $\$$66/tonne by avoiding the need for energy-intensive sorbent regeneration and CO 2 compression, making it more feasible for decentralized deployment. With these costs for CO 2 and by extracting and selling high-value PC ($\$$50/kg) and mid-value protein supplement ($\$$6/kg), the remaining biomass can be hydrothermally treated into biofuel for $\$$2.50/gallon, and would support a small first-of-a-kind biorefinery capable of producing 500 barrels per day of biofuel. The project offers meaningful public benefits by advancing carbon removal technologies that are low-energy, modular, and adaptable to non-arable land and brackish water use. It aligns with national goals to develop advanced biotechnology and supports future pathways for bio-based fuels and products. By enabling direct coupling of CO 2 transfer into aqueous medium and biological carbon utilization, AUDACity lays the groundwork for effective algae cultivation without wasteful CO 2 delivery and is a promising and innovative solution for low-carbon fuel and bioproduct generation contributing to a vigorous bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2021

BETO 2021 Peer Review - Biomethanation to Upgrade Biogas to Pipeline Grade Methane WBS 5.1.3.102

We are developing, innovating and de-risking a biomethanation process capable of megawatt-scale deployment that upgrades biogas waste streams to produce pipeline quality renewable natural gas (RNG). Biomethanation is a two-step process using a methanogenic microorganism to convert renewable hydrogen (H2) and waste carbon dioxide (CO2) to renewable methane (CH4) - the primary component in natural gas. Using biogenic CO2 from biogas sources like dairies, wastewater treatment plants, and landfills allows production of this drop-in direct replacement fuel to participate in the growing number of carbon markets; like California's Low Carbon Fuel Standard and the Federal Renewable Fuel Standard. The end-of-project goal is to demonstrate pipeline quality RNG production (> 95% CH4, < 4% H2, <1% CO2, < 0.2% O2 and < 4 parts per million hydrogen sulfide) using real biogas feedstocks. We will accomplish this goal by designing and building a pressurized (18 bar) mobile lab-scale (20L) bioreactor research platform, including integrated electrolyzer system, based on lessons learned from operating the 700L pilot system from Southern California Gas Company. In collaboration with Electrochaea, natural gas utilities and Argonne National lab, will provide the data to establish a preliminary range of carbon intensity to help accelerate the deployment of utility-scale H2 production and qualify the biomethanation pathway process for RNG production.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2018

Magnetic Field Mapping of the CLAS12 Torus - A Comparative Study between the Engineering Model and Measurements at JLab

This study provides an overview of the magnetic field measurement and subsequent electromagnetic re-modeling of the CLAS12 torus during the commissioning of the magnet in the fall of 2016. The CLAS12 detector in Hall B is part of the 12 GeV Accelerator Upgrade project at Jefferson Lab. The torus magnet allows precise determination of particle momenta in the forward direction (~ 5 0 x 4 0 ) in the forward direction. The ability to do this requires we know the fB.dl of the torus to within an accuracy of 0.5 % or better. To achieve this, an accurate model of the field along the particle paths is required. The TOSCA code is used to generate a full 3D simulation of the magnetic envelope of the magnet as designed. Experimentally the actual magnetic field within the magnet was surveyed to confirm the model design and to measure the deviation from the ideal case. The magnetic field deviations are attributed to manufacturing variability and assembly tolerances. A final model was created with allowances for these deviations guided by the survey data to create a more precise field integral model which greatly improves momentum resolution capability allowing it to deliver the required specifications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Final Report for Large Scale Laboratory Experiments on Kinetic Magnetic Reconnection

Magnetic reconnection plays a fundamental role in nearly all magnetized plasmas as it enables magnetic energy to be converted into high speed flows, and thermal energy. It allows the magnetic field lines to change topology in collisionless plasmas, and it thereby controls the spatial and temporal evolution of explosive phenomena such as solar flares, coronal mass ejections, and internal disruptions in fusion devices. Because of its strong impact on the plasma dynamics, understanding the physics of magnetic reconnection is one of the most important topics in plasma physics. New frontiers have now emerged in reconnection research with an emphasis on particle energization, reconnection with multiple X-lines in large systems, and the role of kinetic effects in collisionless reconnection. These research topics are closely linked and large scale computer simulations show that 3D effects are likely important to explain the detailed observations of reconnection in solar, interplanetary and magnetospheric plasmas. For experiments to remain relevant in this maturing field of research and help push forward the new frontiers, new devices are needed which access the regimes of large system size and low normalized collisionallity. To address this need, the project the new Terrestrial Reconnection EXperiment (TREX), which is spatially the largest dedicated reconnection experiment constructed to date. With the use of the 3m diameter spherical vacuum vessel of the Madison Plasma Dynamo Experiment (MPDX), the TREX is highly leveraged by earlier NSF investments. MPDX was constructed with funds from NSF's MRI program and is now being operated as a multi-investigator facility, which we name the Wisconsin Plasma Physics Laboratory (WiPPL). The project was carried out mainly by two UW-Madison graduate students, for reconnection in parameter regimes and configurations in TREX not attainable by previous experiments. The implementation of TREX within WiPPL renders the upgraded facility unique in its capabilities to extend the frontiers of experimental reconnection research, including access to reconnection in the collisionless regime at large system sizes and compatible with three-dimensional configurations. The theoretical teams in reconnection research have been given full access to the experimental results. Our experimental results havel allowed us to test existing theoretical models, provide resolution to controversy, and stimulate new understanding of magnetic reconnection. The WiPPAL, with its large basic plasma physics device, is largely operated by graduate and undergraduate students. It has proven an ideal facility for students to become immersed in state of the art research while learning the fundamental principles of plasma physics. The program has also proven effective in attracting new outstanding students into plasma physics and providing them with exciting learning experiences. While our research program and experimental results successfully compete with those of professional scientists at national labs, the most important legacy of our research is, perhaps, the broad training in experimental plasma physics of the large number of students affiliated with our program.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Battery Thermal Characterization

A well-designed thermal management system is critical to the life and performance of electric-drive vehicles (EDVs) hybrids (HEVs), plug-in hybrids (PHEVs), and all-electric vehicles (EVs). Temperature and temperature uniformity both significantly affect the performance, lifespan, and safety of vehicle energy storage devices. NREL conducts thermal management research and development (R&D) to optimize battery performance and extend useful life. A recognized leader in battery thermal analysis and characterization, NREL evaluates electrical and thermal performance of battery cells, modules, and packs, full energy storage systems, and the interaction of these systems with other vehicle components. The lab's performance assessments factor in the design of the thermal management system, the thermal behavior of the cell, battery lifespan, and safety of the energy storage system, as well as full integration into a vehicle. The lithium-ion (Li-ion) batteries found in most of today's electric-drive vehicles are smaller and more lightweight than previous nickel-metal hydride (NiMH) technology, but they are also more sensitive to overheating, overcharging, and extreme spikes in temperature known as thermal runaway. High temperatures diminish battery life and increase battery replacement costs, while low temperatures decrease battery power and capacity, all of which impact vehicle range, performance, and affordability. NREL's breakthrough research is focused on reducing thermal barriers to achieve more uniform temperatures. NREL uses its R&D 100 Award-winning Isothermal Battery Calorimeters, the only instruments in the world capable of such precise thermal measurements, for much of this research. Calorimeter readings are paired with thermal imaging of batteries using infrared cameras to evaluate battery temperature distribution. In addition, NREL is working with industry to develop computer-aided engineering software tools to optimize thermal management of batteries. NREL's analysis for the U.S. Advanced Battery Consortium (USABC) show that optimized thermal management can increase battery power by more than 10%. Without proper thermal management, an EDV battery can last more than 10 years in a temperate climate, like in Minnesota, but only 7 years in a hot climate, such as in Arizona. In extreme instances, battery overheating can pose safety hazards, including fires. Performance: Maintaining desired temperature ranges is critical in optimizing EDV battery storage capacity, lifespan, and performance, and eventually impacts cost and consumer acceptance. NREL's breakthrough research focuses on achieving more uniform temperatures while a vehicle is in motion and actively generating heat, as well as when it is parked and exposed to ambient temperatures over prolonged periods of time. Safety: Most energy storage systems deliver maximum performance at higher temperatures. However, this extreme heat can overload systems and create dangerous conditions. NREL evaluation helps to more effectively regulate thermal characteristics, providing greater safeguards and stronger performance. NREL has invented a device that emulates internal short circuits in batteries to better understand how to prevent future failures and related hazards.

25 ENERGY STORAGE↗
DOE OSTI2025

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Emerging Contaminants: Investigation and Remediation of Poly- and Perfluoroalkyl Substances in the Environment - 17339

The group of chemicals known as PFAS (poly- and perfluoroalkyl substances) has come under increasing scientific and regulatory scrutiny in recent years as more is understood about their toxicity, their environmental persistence and their potential to bio-accumulate. PFAS are used in a wide range of industrial applications and commercial products due to their unique surface tension and levelling properties. They include stain repellents for textiles and carpeting, grease-proof paper, water- and oil-resistant coatings, and mist suppressants. PFAS are also major components of the class B fire fighting foams known as aqueous film forming foam (AFFF), Fluoro-protein Foams (FP) and Film Forming Fluoro-protein Foams (FFFP) commonly used at Federal and Commercial facilities throughout the world. Long chain PFASs (>5 or 6perfluroalkyl-carbons) such perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS), bio-accumulate. Currently, PFOS, PFOA, and a few other PFASs are increasingly regulated outside of the U.S., and at varying levels in drinking water or groundwater in select U.S. states. The U.S. EPA recently established a long-term exposure criteria of 70 ng/L for combined PFOS and PFOA in drinking water. While PFOS and PFOA have the most regulatory attention, there are thousands of chemicals in the PFAS class; some PFASs are precursor compounds capable of transforming to PFOS and PFOA or analogs. The remedial options available to address PFAS contamination are limited by the unique physico-chemical properties of these compounds. Technologies currently used for the remediation of PFAS contaminated sites include soil incineration or excavation to landfill, and groundwater extraction with PFAS adsorption onto activated carbon or resins. Emerging technologies for PFAS, include stabilization in soil, photolysis/ photo-catalysis, reductive decomposition, advanced oxidation, reduction and sonolysis for groundwater. However, the evidence that these technologies effectively break the fully fluorinated backbone of PFAS, or can treat or sequester all carbon chain lengths is limited. To date these technologies are unproven or considered infeasible for high flowrate, low concentration applications. New in-situ techniques, including an oxidation / reduction method known as ScisoR{sup R} (Smart combined in situ oxidation and Reduction), are currently being tested in the lab and some are being applied in field demonstrations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Zeolite Membrane Reactor for Pre-Combustion Carbon Dioxide Capture (Final Scientific/Technical Report)

Water-gas shift (WGS) reaction followed by carbon dioxide (CO 2 ) separation is a critical step in the integrated gasification combined cycle (IGCC) process for fossil-fuel-fired electrical power generation with CO 2 capture. To intensify the IGCC process hydrogen-permselective zeolite membrane reactor offers promise to replace the conventional energy-intensive fixed-bed reactors and solvent-based CO 2 capture units. The objectives of this project were to develop a bench-scale zeolite membrane reactor (total membrane area: 932 cm 2 for a 21-tube membrane bundle) for the water-gas-shift reaction of raw syngas from an oxygen-blown coal-gasifier for H 2 production with simultaneous CO 2 separation at the capability of about 2 kilograms H 2 per day (equivalent to 2 kW IGCC power plant) and to demonstrate significant progress toward achieving overall performance goal of 90% CO 2 capture rate with 95% CO 2 purity at the cost of electricity 30% less than the baseline carbon capture approaches. This report summarizes results obtained in this project on scaling up the zeolite membrane reactor by a factor of 200 in membrane area, tests of the bench-scale zeolite membrane reactor for the water-gas-shift reaction at high temperature and high-pressure, and techno-economic analysis of the integration of the zeolite membrane reactor in IGCC power plant for the electrical generation with CO 2 capture. With effective pore modification by catalytic cracking deposition of MDES (methyldiethoxysilane), fabrication of MFI-type zeolite membranes was successfully scaled-up from a lab-scale disk type to bench-scale multiple-tube bundles on low-cost alumina supports. A Co-Mo based sour shift catalyst was evaluated and used in the zeolite membrane reactors for water-gas-shift reaction. The reaction kinetic and gas-permeation equations were developed and employed in mathematic models to guide/predict experiments/performance of zeolite membrane reactors for water-gas shift reaction. Multiple-tube zeolite membrane bundles and reactors were designed, fabricated and tested for gas separation and water-gas-shift reactions with real raw syngas from a coal-fired gasifier operated at high temperature and pressure. The zeolite membrane reactors demonstrated good long-term thermal and chemical stability and constant H 2 permeance (>300 GPU) together with a Knudsen selectivity (~4.7) for H 2 over CO 2 in the field test (cumulative time >28 hours) with high-sulfur coal-derived syngas. The zeolite-membrane-reactor integrated IGCC process was designed using the performance experimentally measured by the University of Cincinnati team with a single-tube zeolite membrane reactor that offers a CO conversion >98% with more than 90% of CO 2 and H 2 captured. With the above integrative approaches, a techno-economic analysis for a cost-benefit comparison was performed to uncover features that determine the power output, capital expenditure, operating expenditure, cost of electricity and cost of CO 2 capture in a 550-MW zeolite-membrane-reactor integrated IGCC process. The integration of the zeolite membrane reactor in IGCC could provide a significant reduction of 80% and 27% in the power consumption for Selexol™ Acid Gas Removal and CO 2 compression, respectively, which lowers the total auxiliary power consumption by 12.5%. However, the low pressure required at permeate stream for maintaining the driving force of hydrogen permeation through the zeolite membrane costs a huge power in permeate compressor, compensating the power consumption reduction achieved with the membrane reactor. Thus, for coal-fired IGCC for electricity generation with 90% CO 2 captured, the integration of the membrane reactor could provide a CO conversion ~99% and a significant drop in cost-of-electricity using zeolite membrane with H 2 permeance >600 GPU and the H 2 /CO 2 selectivity over 70.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

Capture, acceleration and bunching rf systems for the MEIC booster and storage rings

The Medium-energy Electron Ion Collider (MEIC), proposed by Jefferson Lab, consists of a series of accelerators. The electron collider ring accepts electrons from CEBAF at energies from 3 to 12 GeV. Protons and ions are delivered to a booster and captured in a long bunch before being ramped and transferred to the ion collider ring. The ion collider ring accelerates a small number of long ion bunches to colliding energy before they are re-bunched into a high frequency train of very short bunches for colliding. Two sets of low frequency RF systems are needed for the long ion bunch energy ramping in the booster and ion collider ring. Another two sets of high frequency RF cavities are needed for re-bunching in the ion collider ring and compensating synchrotron radiation energy loss in the electron collider ring. The requirements from energy ramping, ion beam bunching, electron beam energy compensation, collective effects, beam loading and feedback capability, RF power capability, etc. are presented. The preliminary designs of these RF systems are presented. Concepts for the baseline cavity and RF station configurations are described, as well as some options that may allow more flexible injection and acceleration schemes.

Wang, Shaoheng↗
DOE OSTI2023

Ultrahigh‐Flux X‐ray Detection by a Solution‐Grown Perovskite CsPbBr 3 Single‐Crystal Semiconductor Detector

Abstract Solution‐processed perovskites are promising for hard X‐ray and gamma‐ray detection, but there are limited reports on their performance under extremely intense X‐rays. Here, a solution‐grown all‐inorganic perovskite CsPbBr 3 single‐crystal semiconductor detector capable of operating at ultrahigh X‐ray flux of 10 10 photons s −1 mm −2 is reported. High‐quality solution‐grown CsPbBr 3 single crystals are fabricated into detectors with a Schottky diode structure of eutectic gallium indium/CsPbBr 3 /Au. A high reverse‐bias voltage of 1000 V (435 V mm − 1 ) can be applied with a small and stable dark current of ≈60–70 nA (≈9–10 nA mm − 2 ), which enables a high sensitivity larger than 10 000 µC Gy air −1 cm − 2 and a simultaneous low detection limit of 22 nGy air s − 1 . The CsPbBr 3 semiconductor detector shows an excellent photocurrent linearity and reproducibility under 58.61 keV synchrotron X‐rays with flux from 10 6 to 10 10 photons s − 1 mm − 2 . Defect characterization by thermally stimulated current spectroscopy shows a similar low defect density of a synchrotron X‐ray and a lab X‐ray irradiated device. Solid‐state nuclear magnetic resonance spectroscopy suggests that the excellent performance of the solution‐grown CsPbBr 3 single crystal may be associated with its good short‐range order, comparable to the spectrometer‐grade melt‐grown CsPbBr 3 .

Pan, Lei↗