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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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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An integrated process for butanol production from cellulosic biomass and CO 2 using engineered clostridia in a linear immobilized bioreactor

Engineered platforms using mixed microbial consortia to consolidate multiple reaction steps and perform disparate conversions simultaneously can substantially enhance the carbon efficiency of biomass conversion processes and lower the biofuel cost to an economically competitive level. In this project, an integrated process will be developed to produce n-butanol from cellulosic biomass and waste gas streams using two engineered clostridial strains, one butanol-tolerant solventogenic strain and one carboxydotrophic acetogen, co-immobilized in a “Linear Immobilized Bioreactor” (LIBR). The CO 2 and H 2 produced by the solventogenic strain will be used by the carboxydotrophic strain to produce acetate (and butyrate) that in turns can be used by the solventogenic strain to produce more butanol. Such a co-cultured fermentation has the potential to increase butanol production from biomass hydrolysate sugars by up to 50% with 100% reduction in CO 2 emission. Butanol produced in the fermentation will be stripped by the rising bubbles of fermentation produced gases (CO 2 and H 2 ) in the LIBR and separated via a condenser, alleviating butanol inhibition while achieving continuous butanol production at a high productivity and product titer, which can reduce both water and energy consumptions by over 50% compared to conventional ethanol and ABE fermentation processes. Phase I study proved the new bioprocess concept and verified our hypothesis that the proposed LIBR and co-cultured fermentation can enhance the conversion of lignocellulosic sugars to butanol with higher butanol yield, productivity and titer, leading to reduced biobutanol cost to compete more favorably with bioethanol and fossil fuels. A prototype lab-scale LIBR for multiphase fermentation was constructed to investigate and demonstrate the technical feasibility and advantages of the LIBR for multiphase fermentation involving sugars and gaseous substrates. The LIBR will be optimized and evaluated for its economic feasibility for biobutanol production from lignocellulosic biomass and industrial waste gases in Phase II.

09 BIOMASS FUELS↗
DOE OSTI2021

Dynamics of Product Branching from Radical Intermediates in Elementary Combustion Reactions (Final Technical Report)

While the total rate constant for many elementary reactions is well-characterized, understanding the product branching in complex reactions presents a formidable challenge. To gain an incisive probe of such reactions, our experiments investigate the dynamics of the product channels that arise from transient radical intermediates along the bimolecular reaction coordinates. Our recent published work uses the methodology developed in my group in the last fifteen years, using both imaging and scattering apparatuses. The experiments generate a particular isomeric form of an unstable radical intermediate along a bimolecular reaction coordinate and study the branching between the ensuing product channels of the energized radical as a function of its internal rotational and vibrational energy under collision-less conditions. The experiments use a combination of: 1) measurement of product velocity and angular distributions in a crossed laser-molecular beam apparatus, with electron bombardment detection in my lab in Chicago or 2) with tunable vacuum ultraviolet photoionization detection at Taiwan's National Synchrotron Radiation Research Center (NSRRC), and 3) velocity map imaging using state-selective REMPI and single photon VUV ionization of radical intermediates and reaction products. We also employ tunable VUV photoionization detection in our imaging apparatus, using difference frequency four-wave mixing to produce photoionization light tunable from 8 to 10.8 eV. This year of support funded our work to photolytically generate the radical intermediate important in the OH + propene reaction when OH adds to an end carbon. Our other major result this past year was on the photoionization detection of vinoxy radicals. Our experiments at the NSRRC definitively show that vinoxy dissociatively ionizes to both CH 3 + and HCO + , and establishes the absolute partial photoionization cross section of vinoxy to CH 3 + at 10.5 and 11.44 eV. This should allow experimentalists detecting vinoxy radicals produced in bimolecular reactions such as OH + propene to get good branching fractions to that product channel. Finally we initiated studies of the photodissociation of 1-bromo-2-chloroethane and 1,1-bromochloroethane at 193 nm at the NSRRC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Proposed guidance for preparing and reviewing a molten salt non-power production or utilization facility application

Development of non-power molten salt reactors (MSRs) are under consideration to further establish an MSR experience base, support the requirements of Title 10 of the Code of Federal Regulations (10 CFR) Section 50.43(e), and provide any additional analyses needed for development of a full-scale MSR. Guidance provided in this report is based on MSRs operating with liquid fuel (i.e., fuel dissolved within a molten salt). These reactors, unless owned by the DOE or DOD, will require licensing by the US Nuclear Regulatory Commission (NRC) staff. Standard review plan (SRP) guidance for large light water reactors (LWRs) is available in NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants; Light Water Reactor (LWR) Edition. However, NRC staff observed that NUREG-0800 is very cumbersome to apply to non-power reactors “because of the great differences in complexity and hazards between non-power reactors and nuclear power plants.” Therefore, a program to develop performance-based guidance applicable to non-power reactors was initiated. In 1996, NUREG-1537, Parts 1 and 2, Guidelines for Preparing and Reviewing Applications for the Licensing of Non-Power Reactors, was published. Part 1, the format and content guide, suggests a uniform format for presenting information in non-power reactor applications that is acceptable to the NRC staff, but conformance with the format and content is not required. Part 2, the SRP, ensures the quality and uniformity of the staff review of an application. Unfortunately, the application guidelines and SRP do not provide adequate guidance for all advanced non-LWR technologies and applications. This discrepancy eventually led to the 2012 development of interim staff guidance (ISG) for NUREG-1537, which includes criteria for describing and reviewing aqueous homogeneous reactors (AHRs). Specifically, NUREG-1537 ISG, 2012 expanded the original document to address three areas: 1. updated criteria for heterogeneous non-power reactors, 2. criteria for licensing AHRs, and 3. criteria for licensing a Part 50-licensed isotope production facility. In 2015, the US Department of Energy (DOE) opted to build on the AHR NUREG-1537 ISG experience by performing a gap analysis of the guidance that would be used to license a non-power MSR. MSRs represent one of the advanced non-LWR technologies selected by DOE for development through a multiyear cost share award with Southern Company Services. Under this Advanced Reactor Concepts 2015 (DOE Advanced Reactor Concepts [ARC] 15) award program, the DOE tasked Oak Ridge National Laboratory (ORNL) to evaluate the guidance changes that the NRC may need to consider when licensing an MSR non-power reactor. ORNL staff, with support from Boston Government Services, LLC, focused on five system-related chapters in NUREG-1537 that were considered most relevant to inform the effort that would be required for a non-power MSR applicant. ORNL documented this review in a technical report, ORNL/TM-2018/834, Proposed Guidance for Preparing and Reviewing Molten Salt Non-Power Reactor License Applications (NUREG-1537). The report was subsequently shared with industry and the NRC. The 2018 review was limited in scope, focusing on key system chapters based on the expected significance of each chapter relative to expected differences in addressing advanced non-LWR technologies, specifically non-power MSRs, compared with heterogeneously fueled non-power reactors. In the ORNL report, proposed generic adaptations were suggested for the following NUREG-1537 chapters: Chapter 4, “Reactor Description”; Chapter 5, “Reactor Coolant Systems”; Chapter 6, “Engineered Safety Features”; Chapter 9, “Auxiliary Systems”; Chapter 11, “Radiation Protection Program and Waste Management” The inclusion of Chapter 11 in the previous review effort was intended to provide guidance for categorizing the waste-handling process for an MSR operating with homogenous fuel. The introductions from Parts 1 and 2 of the 2012 NUREG-1537 ISG provide guidance for the application and review of production facilities. After a period of operation, non-power MSRs with homogenous fuel will include gaseous and soluble fission products. The gaseous fission products will be collected and held for decay in an off-gas system. There might also be an initiative to polish or filter the soluble fission products in the fuel salt by some mechanical or chemical means. The treatment and handling of fission products in the non-power MSR fuel salt and the description of this process in the safety analysis report (SAR) must be very precise to avoid the waste treatment facility being construed as a co-located special nuclear material (SNM) fuel cycle facility (see Section 2.3 of this report). Subsequent to the release of ORNL/TM-2018/834, NRC staff expressed a desire to continue the regulatory gap analysis that was begun in that report. This would provide additional clarity and information addressed in certain sections of the original report, while also providing new guidance on certain topics not addressed in the original report. This revision would benefit the NRC staff reviewing applications involving non-power MSR designs and would help developers understand how the NRC staff might approach the review of such applications. The focus of this report is to provide infrastructure support to the NRC staff for the regulatory review of non-power MSRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

PLATFORM for Product Launch

Pecan Street Inc. (PSI) and its partners set out in 2017 to validate the PLATFORM for Product Launch, a new model for improving the effectiveness of investments in clean energy technologies and accelerating market entry of disruptive technologies. In partnership with a newly formed Innovation Advisory Council, PSI recruited fourteen companies with new hardware-based technologies that enable or create clean energy opportunities. Pecan Street carried out product evaluations and conducted market research with stakeholders and target customers to develop recommendations on product optimization opportunities for all companies, and created third party performance evaluation reports that include environmental metrics, such as water and energy savings potential, to assist in creating investment confidence and to unlock additional sources of funding, such as impact investments. Pecan Street set-up the product testing environment, performed small-batch field testing, and provided a verified third-party performance report on the product of twelve companies. PSI Street and its partners leveraged the performance evaluations and insights from the newly formed PRI toolkit to raise over $1.5M across five companies, and garner interest for private sector adoption of the PLATFORM for Product Launch.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

First observation of the production of three massive vector bosons and search for long-lived particles using delayed photons in pp collisions at $\sqrt{s}=13\text{ TeV}$

This thesis presents the first observation of the production of three massive vector bosons (VVV with V = W, Z) in proton-proton collisions at the LHC at $\sqrt{s}=13\text{ TeV}$. The search was performed in final states with two same-sign charged leptons (electrons or muons) plus one or two jets, and three, four, five, or six leptons from WWW, WWZ, WZZ and ZZZ decays, with a data sample corresponding to an integrated luminosity of 137 fb -1 collected by the CMS experiment during 2016-2018. The observed (expected) significance of the combined VVV production is 5.7 (5.9) standard deviations, and the production cross section is measured to be 1010$^{+210}_{-200}$(stat) $^{+150}_{-120}$(syst) fb, corresponding to a signal strength of 1.02$^{+0.26}_{-0.23}$. We also found evidence for WWW and for WWZ production, with observed significances of 3.3 and 3.4 standard deviations, respectively. The measured production cross sections for individual VVV processes are also reported. The establishment of VVV production opens a new program of many standard model studies (such as gauge-gauge and Higgs-gauge couplings), and provides a new tool for many new physics searches (such as anomalous gauge coupling searches, new resonance searches). This thesis also reports a search for long-lived supersymmetry particles decaying to photons in proton-proton collisions at the LHC at $\sqrt{s} = 13 TeV$, with a data sample corresponding to an integrated luminosity of 77.4 fb -1 collected by CMS during 2016-2017. Results are interpreted with a gauge-mediated supersymmetry breaking model, where the long-lived particle is a neutralino and the lightest supersymmetry particle is a gravitino. For neutralino proper decay lengths of 0.1, 1, 10, and 100 m, masses up to 320, 525, 360, and 215 GeV are excluded at 95% confidence level, respectively. This result extends the limits from previous searches by one order of magnitude for the neutralino proper decay length and up to 100 GeV more for the neutralino mass. Motivated by the need for precision timing measurements for long-lived particle searches, as well as for improvements in general object reconstruction performance, the timing performance of two types of sensors are studied in this thesis: one with a Cerium doped Lutetium Yttrium Orthosilicate (LYSO:Ce) crystal as the scintillator and a silicon photomultiplier (SiPM) as the photodetector, another with a Cadmium-Telluride sensor as the active material for a sampling calorimeter. Both setups have been demonstrated with test beams to be able to provide timing measurements of particles with a resolution below 30 ps.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Algal Biomass Production via Open Pond Algae Farm Cultivation: 2020 State of Technology and Future Research

The annual State of Technology (SOT) assessment is an essential activity for platform research conducted under the Bioenergy Technologies Office. It allows for the impact of research progress to be quantified in terms of economic improvements in the overall biofuel production process for a particular biomass processing pathway, whether based on terrestrial or algal biomass feedstocks. As such, initial benchmarks can be established for currently demonstrated performance, and progress can be tracked towards out-year goals to ultimately demonstrate economically viable biofuel technologies. NREL's algae state of technology benchmarking efforts focus both on front-end algal biomass production and separately on back-end conversion to fuels through NREL's "combined algae processing" (CAP) pathway. The production model is based on outdoor long-term cultivation data, enabled by comprehensive algal biomass production trials conducted under Development of Integrated Screening, Cultivar Optimization, and Verification Research (DISCOVR) consortium efforts, driven by data furnished by Arizona State University (ASU) at the Arizona Center for Algae Technology and Innovation (AzCATI) testbed site. The CAP model is based on experimental efforts conducted under NREL research and development projects. This report focuses on front-end algal biomass production, documenting the pertinent algal biomass cultivation parameters that were input to the NREL open pond algae farm model based on the latest DISCOVR cultivation performance data. Relative to prior 2019 benchmarks, the 2020 algae farm SOT achieved further reductions in modeled minimum biomass selling price of approximately $70/ton (roughly 10%), primarily attributable to a 16% demonstrated improvement in annual average cultivation productivity rates.

09 BIOMASS FUELS↗
DOE OSTI2021

Improving tolerance of yeast to lignocellulosic-derived feedstocks and products

Combined substrate-product toxicity remains one of the main obstacles hampering the scale-up and cost-effectiveness of bioprocesses harnessing lignocellulosic feedstocks, the most abundant, renewable terrestrial resource. Hydrolytic pretreatments release numerous inhibitors impinging on cell viability: the three most acute to yeast S. cerevisiae (the industry dominant biocatalyst) — and universal to all plant sources — are furfural, hydroxymethylfurfural (HMF), and acetic acid. Likewise, desired fermentation products, such as fuel ethanol or commodity organic acids, are toxic to microbes, typically via unknown biological mechanisms. Here, we have engineered both hydrolysate and end-product tolerance in yeast by combining previously-shown alcohol protective modifications with evolved genetic activities targeting the major pretreatment inhibitors. When tested on a wide sampling of genuine lignocellulosic feedstocks, ethanol production increased by >30% on average to titers >100 g/L, achieving parity with clean-sugar equivalents where conditions permit. Furthermore, we designed the tolerance capability to be fully transferable to pre-existing metabolic chassis strains. As such, we “drop-in” hydrolysate competence into one producing lactic acid, demonstrating the first-ever production of a cellulosic plastic at industrial titers. Our advances thus renew the potential of cellulosic biomass utilization for sustainable fuel and non-fuel products at scale.

09 BIOMASS FUELS↗
DOE OSTI2022

Mechanisms of Retention and Transport of Fission Products in Virgin and Irradiated Nuclear Graphite

To fulfill the design and licensing requirements for advanced reactors, the U.S. Department of Energy (DOE) is specifically interested in targeted research to quantify the mechanisms of fission product transport and retention in graphitic grades that will likely be used in next-generation very/high temperature reactors, fluoride salt-cooled high temperature reactors and molten salt reactors. We have examined an integrated experimental-computational approach to determine the diffusivities of selected fission products – ruthenium (Ru) and silver (Ag) in five nuclear graphite grades – POCO AXF-5Q, POCO ZXF-5Q, PCEA, IG110, and NBG-18. Experimental investigation for diffusion of other fission products (iodine, cesium, and krypton) in graphite could not be carried out due to extreme evaporation due to high vapor pressure, despite several attempts incorporating various experimental schemes. Experimental investigation with irradiated graphite could not be carried out because necessary approval to transport irradiated graphite could not be obtained due to procedural reasons at ORNL and national policy change in UK. An effort was made to “produce” by ion sputtering, but it was discontinued because the outcome did not adequately represent irradiated graphite. Thin film and “cup-and-cap” methods were employed to deposit fission products, diffusion annealed were carried out in an argon atmosphere, and concentration profiles were determined by dynamic secondary ion mass spectroscopy depth profiling technique. Regardless of graphite type, anomalous diffusion behavior of Ru (i.e., lower than expected based on Arrhenius temperature dependence) at an intermediate temperature, around 600 to 700 °C, was observed. Diffusion behavior of silver on the other hand agreed well to the Arrhenius temperature dependence although the excessive evaporation of silver hampered the accurate determination of diffusivities at temperature higher than 900 °C. In general, silver was observed to diffuse faster than Ru in the temperature range compared from 500 to 900 °C, had consistently had higher pre-exponential factor corresponding to higher jump frequency. To understand the abnormal diffusional behavior of Ru in graphite in intermediate temperature range, a detailed microstructural analysis was carried out. Clustering of Ru into particles on the surface of graphite was observed around 700 °C corresponding to de-wetting and spheroidization. This change would influence the boundary condition of diffusion, although features of clustering was much smaller (<1 mm) than the SIMS raster size (120 x 120 mm). Raman spectroscopy also demonstrated that Raman peak intensity for Ru decreased significantly for samples annealed higher than 700 °C and presence of Ru in graphite altered the crystallinity of graphite. To further elucidate the abnormal diffusion behavior observed in intermediate temperature investigated, the vibrational properties of graphene, bilayer graphene and Kr atoms in bilayer graphene were investigated with molecular dynamics. Krypton, which is a fission product, was introduced between a bilayer graphene system to evaluate (i) whether the phonon dispersion curves change with high temperature in bilayer graphene (ii) whether the addition of Kr atoms between the bilayer introduces any significant change in the vibrational properties, and (iii) whether any change in the vibrational properties can be correlated to the diffusive behavior of Kr atoms. The results show that the Kr atoms indeed exhibit an anomalous diffusive behavior at 550°C. Phonon analysis shows that a few phonon frequencies are enhanced as much as 20 to 30 % with the addition of just 0.2 at.% Kr. So, this may explain the unexpected self-diffusivity of fission products.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Algal Biomass Production via Open Pond Algae Farm Cultivation: 2021 State of Technology and Future Research

The annual State of Technology (SOT) assessment is an essential activity for platform research conducted under the Bioenergy Technologies Office. It allows for the impact of research progress to be quantified in terms of economic improvements in the overall biofuel production process for a particular biomass processing pathway, whether based on terrestrial or algal biomass feedstocks. As such, initial benchmarks can be established for currently demonstrated performance, and progress can be tracked towards out-year goals to ultimately demonstrate economically viable biofuel technologies. NREL's algae state of technology benchmarking efforts focus both on front-end algal biomass production and separately on back-end conversion to fuels through NREL's "combined algae processing" (CAP) pathway. The production model is based on outdoor long-term cultivation data, enabled by comprehensive algal biomass production trials conducted under Development of Integrated Screening, Cultivar Optimization, and Verification Research (DISCOVR) consortium efforts, driven by data furnished by Arizona State University (ASU) at the Arizona Center for Algae Technology and Innovation (AzCATI) testbed site. The CAP model is based on experimental efforts conducted under NREL research and development projects. This report focuses on front-end algal biomass production, documenting the pertinent algal biomass cultivation parameters that were input to the NREL open pond algae farm model based on the latest DISCOVR cultivation performance data. Relative to the fiscal year (FY) 2020 SOT at $683/ton or $603/ton for ASU and FA evaporation scenarios, respectively (unlined pond basis), the FY 2021 SOT represents a slight increase in MBSP of 1%-2%. This is primarily attributed to a slight 4% reduction in annual cultivation productivity achieved at the AzCATI site (supported by the efforts under the DISCOVR consortium noted above) observed during FY 2021 cultivation campaigns.

09 BIOMASS FUELS↗
DOE OSTI2022

Hydrogen Life-Cycle Analysis in Support of Clean Hydrogen Production

Hydrogen is a basic molecule which is commonly used in the production of chemicals or as an energy carrier or a fuel. Its zero-carbon content means that it does not produce carbon dioxide upon its use. However, depending on the energy source and technology for hydrogen production and delivery, there can be greenhouse gas (GHG) emissions associated with the hydrogen for various end use applications. To provide the largest reduction in GHG emissions, hydrogen produced from clean energy sources should be used. As concerns regarding climate change grows, there is an increasing focus on economic production of clean hydrogen to displace less climate neutral sources of hydrogen. However, there are many different methods of hydrogen production with unique processes that result in different levels of life cycle GHG emissions of hydrogen production and its end use applications. Therefore, a comprehensive life cycle accounting methodology that takes all these factors into account is required. he GREET ® (Greenhouse gases, Regulated Emissions, and Energy use in Technologies) model was first developed in 1995 by Argonne National Laboratory with the support from the various offices of the U.S. Department of Energy (DOE). GREET provides in-depth Life Cycle Analysis (LCA) simulations for a variety of products and is available as an Excel spreadsheet (GREET Excel), or as an application (GREET .Net). Both versions are available for public download at no cost. This report accompanies GREET 2022 release to describe the major updates and expansions to the hydrogen technology pathways, and to provide data sources and sample carbon intensity results for each of the pathways.

08 HYDROGEN↗
DOE OSTI2021

Life cycle of carbon in macroalgae for various products

This paper seeks to understand the life cycle and permanence of carbon sequestration for the many possible products of offshore cultivated macroalgae, compared to natural growth, habitat restoration, and intentional sinking. The paper will systematically review existing life cycle analyses (LCAs) for various macroalgae products to identify information gaps and compare the carbon sequestration potential throughout each product life cycle. The sequestration potential of macroalgae is well documented (e.g. Chung et al., 2011; Krause-Jensen & Duarte, 2016) but the permanence of the capture is not understood for harvested macroalgae or end products, which may or may not release the stored carbon dioxide in processing or consumption. This information is necessary to avoid overestimating the benefit and impacts of federal investment in large-scale seaweed aquaculture. The goal of this report is to: 1) Review published LCAs for various macroalgae products and uses; 2) Identify knowledge gaps (experiments and monitoring) to understand the flow of carbon on various time scales; 3) Develop preliminary ranking of macroalgae products by carbon capture effectiveness and permanence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Enhancing organic matter removal, product recovery, and hydrogen generation from fermentation wastewater

Existing ethanol biorefineries produce billions of gallons of wastewater (stillage) that must be treated extensively prior to discharge or concentrated in an energy intense evaporation step to produce animal feed as a value-added bioproduct. Yeasts and filamentous fungi were screened for growth and reduction of soluble organic compounds, carbohydrates, and protein from stillage to identify species capable of rapidly concentrating organic compounds into readily separable biomass in an attempt to concentrate the product using a much more efficient centrifugation step. Yeasts amenable to production of biomass derived products including bio-oils (Yarrowia lipolytica and Rhodotorula pallida), chitosan (Aspergillus niger) and animal feed (Cyberlindnera jadinii) were identified as well as microbes capable of efficient production of small organic acids with applications as bioderived polymers including 3-hydroxypropionic acid (engineered A. niger) and lactic acid using a co-culture of Debaryomyces udenii and Lactobacillus pentosus. The filamentous fungus A. niger eliminated all specifically measured soluble organics (glycerol, acetate, lactate, ethanol, and citrate) in under 48 hours and reduced total soluble protein content by 46% and total carbohydrate content by 83% within 96 hours, the greatest reduction in organic content observed. During this process an A. niger strain engineered to produce 3-hydroxypropionic acid achieved a yield of 0.35 C-mol 3HP / C-mol non-protein organics consumed at an overall rate of 0.09 g/Lh in unmodified stillage without pH control. Stillage treated by the fodder yeast C. jadinii as well as stillage containing acetic or lactic acid was found to be most suitable for growth by electrogenic bacteria with applications in production of electricity or hydrogen from wastewater. This work establishes fungal and bacterial strains appropriate for biological treatment of stillage to produce biomass derived products, soluble commodity chemicals, energy, and treated water to reduce the energy intensity and improve the economics of ethanol biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2022

Solar-Thermal Ammonia Production Via a Nitride Looping Cycle [Slides]

Solar Thermal Ammonia Production has the potential to synthesize ammonia in a green, renewable process that can greatly reduce the carbon footprint left by conventional Haber-Bosch reaction. Ternary nitrides in the family A 3 B x N (A=Co, Ni, Fe; B=Mo; x=2,3) have been identified as a potential candidate for NH 3 production. Experiments with Co 3 Mo 3 N in Ammonia Synthesis Reactor demonstrate cyclable NH 3 production from bulk nitride under pure H 2 . Production rates were fairly flat in all the reduction steps with no evident dependence on the consumed solid-state nitrogen, as would be expected from catalytic Mars-van Krevelen mechanism. Material can be re-nitridized under pure N 2 . Bulk nitrogen per reduction step average between 25 – 40% of the total solid-state nitrogen. Selectivity to NH 3 stabilized at 55 – 60% per cycle. Production rates (NH 3 and N 2 ) become apparent above 600 °C at P(H 2 ) = 0.5 – 2 bar. Optimal point of operation to keep selectivity high without compromising NH 3 rates currently estimated at 650 °C and 1.5 - 2 bar. The next steps are to optimize production rates, examine effect of N 2 addition in NH 3 synthesis reaction, and test additional ternary nitrides.

14 SOLAR ENERGY↗
DOE OSTI2023

Validation of LOCA2 and STAR-ESDM Statistically Downscaled Products

The National Climate Assessment (NCA) is the preeminent national report examining current and future risks posed by climate change. Countless agencies, policymakers, stakeholders and other end-users rely upon guidance from the NCA to plan for an uncertain future. These groups all depend on modern curated data, provided alongside the NCA, to quantify the impact of climate change on metrics of relevance for their decision processes. In its fifth iteration (NCA5), two statistically downscaled ensemble products, each providing data at grid spacing of approximately 5km over the contiguous United States, were selected to accompany the report. These include LOCalized Analogs version 2 (LOCA2) and Seasonal Trends and Analysis of Residuals Empirical-Statistical Downscaling Model (STAR-ESDM). Both data products are produced through a process known as statistical downscaling, where relatively coarse Global Climate Model (GCM) data is refined to locally relevant scales through the application of scientifically-supported empirical and algorithmic relationships. In support of the NCA effort, this report provides an independent validation of these two products against historical observations, with a focus on precipitation and near-surface temperature variables. Based on the results of this validation, several recommendations are provided related to the use of these data products. The structure of this report is as follows: In section 2, we review three gridded observational products that are used as part of our intercomparison. In section 3, we describe the two statistical downscaling techniques and their corresponding datasets that are the focus of this study. In section 4, the methodology we employ for validation is described. Section 5 provides results of the validation, which in turn motivate our recommendations on the use of these data products. A brief summary is provided in section 6.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

Molten salts play a crucial role in advancing Generation IV nuclear energy technology, with chloride-based salts like NaCl-UCl 3 garnering significant attention due to their distinctive properties. However, the corrosive nature of molten salts causes the dissolution of chromium (Cr), leading to the formation of CrCl 2 and CrCl 3 species in molten chlorides. Moreover, the radioactive decay of nuclear fuel gives rise to fission products, including Cs, Sr, and I chlorides. The first part of this report presents a comprehensive study utilizing ab initio molecular dynamics (AIMD) simulations to investigate the properties of eutectic NaCl-UCl 3 molten salt in the presence of corrosion products (CrCl 2 and CrCl 3 ) and fission product (CsCl). The study focuses on essential structural and thermophysical properties such as density, mixing energy, coordination numbers (CN), and Radial Distribution Functions (RDF) of the salts with varying compositions of corrosion products and fission product, covering a range from 0% to 13.5%. The results offer valuable insights into the behavior of corrosion and fission products in uranium-based molten salts, providing essential data that can be used as input to the MTDB-TC and MSTDB-TP property databases being developed by the NEAMS program. Due to their favorable characteristics such as low melting points, high boiling points, and low costs, MgCl 2 +NaCl+KCl (MNK) eutectic salts have recently attracted attention as high-temperature heat transfer fluids. The incorporation of LiCl into MNK salts can further reduce their melting points and increase their specific heat capacities, which is de- sirable for high-temperature heat transfer applications. The second part of this report presents the development and validation of a new shell-model potential for the MgCl 2 +NaCl+KCl+LiCl system, which captures the polarization of Cl anions. The extensive comparison with experimental data and AIMD simulations demonstrates the accuracy and reliability of the potential. Furthermore, using this potential, we elucidate the intricate network structure in MNK eutectic salts that is formed through polyhedron sharing. This research contributes to a fundamental understanding of the atomic structures and thermophysical properties of multi-component molten salts, which is crucial for future development of heat transfer fluids for applications in molten salt reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Behavior of contaminants and simulant fission products in the advanced chlorination process

The University of Tennessee, Knoxville and Oak Ridge National Laboratory have completed proof-of principle testing on an advanced sulfur-based zirconium and aluminum chlorination process for the recovery of Zr or Al from spent fuel claddings and purification of the products. This process could be used to recover hafnium-free nuclear-grade zirconium for reuse or disposal as low-level waste. Testing showed that even non-optimized reaction protocols could produce zirconium product streams from simulated irradiated fuel with purities >90%. The chlorination process was tested on representative fission product species that would be found in Advanced Test Reactor fuel (ATR). First, fission product generation was determined through modeling and simulation of the ATR. The generation of fission products was used to selected contaminants and potentially volatile fission product simulants for laboratory testing. The goal is to identify which species may react with the sulfur-chlorine reagents and be transported into the advanced chlorination off-gas.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Primer: Physical Factors of Agricultural Production & Climate Change

This white paper is a primer on physical factors that influence agricultural production and associated touchpoints to climate change. Agricultural production (which includes both crop and livestock production) is critical for food security and supports other economic products, such as textiles and generation of fuels for energy. Various physical factors influence agricultural production, including the crop types being cultivated and livestock being raised; land area and quality; water access and control; fertilizers, pesticides, and antibiotics; labor; and infrastructure associated with processing, storage, and transportation. These factors are impacted by climate change in both chronic and acute ways, from changing temperatures and precipitation patterns to increased prevalence of extreme events and diseases. We draw on examples from around the world to show the complex ways that agricultural production factors and climate interact with local capacities to influence regions around the world.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Climate-focused Life Cycle Assessments of Biochar Production by an ARTi Pyrolysis Reactor and an Air Burners CharBoss® Air Curtain Incinerator

This report presents a limited, dynamic, consequential life cycle assessment (LCA) to compare the climate impacts of two biochar production methods using wood as a feedstock. The two methods are a pyrolysis reactor supplied by ARTi (Des Moines, IA, https://www.arti.com/) and a T26 CharBoss® air curtain incinerator supplied by Air Burners, Inc. (Palm City, FL, https://airburners.com/). The underlying LCA methodology is described in a chapter by Singh et al. (2024) and implemented in the form of a workbook freely available as online Supplementary Material for the chapter. For the convenience of the reader, a pre-print version of the relevant portions of Singh et al. (2024) is attached as Appendix A to this report. Specific assumptions and calculations to obtain the input parameters used in this LCA for each production method are described in the Methodology section below. This implementation of the LCA considers emissions associated with biomass loading, comminution and conversion, biochar decay in soil, and the production and use of bioenergy generated during the conversion process. The LCA is “limited” in that upstream emissions associated with biomass production, harvest, transportation, and land-use change, as well as embodied emissions in equipment and facilities are not considered. Similarly, downstream emissions from biochar transport and incorporation into soil (i.e., tillage), and the impact of biochar soil amendments on soil greenhouse gas (GHG) emissions (other than CO 2 from biochar decay in soil), soil organic carbon stocks, crop response, and surface albedo are not considered. As the intent is to compare different biochar production methods in a simple unbiased manner, the primary alternative biomass pathway for the LCA is immaculate combustion, which is the hypothetical instantaneous and complete conversion of carbon in the biomass to CO 2 at time zero without generation of any other greenhouse gases or aerosols (GHGAs) or any useful bioenergy. Use of this pathway provides relative values for the production methods and, when the embodied emissions are similar and the same feedstock is used, these relative values are reasonable approximations for those attained with a full LCA.

09 BIOMASS FUELS↗