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DOE OSTI2020

2018 LDRD Annual Report (Argonne National Laboratory)

Argonne National Laboratory’s Laboratory Directed Research and Development (LDRD) program encourages the development of novel technical concepts, enhances the Laboratory’s research and development (R&D) capabilities, and enables pursuit of strategic laboratory goals. Argonne’s LDRD projects are proposal based and peer reviewed, supporting ideas that require advanced exploration so they can be sufficiently developed to pursue support through normal programmatic channels. Among the aims of the projects supported by the LDRD program are the establishment of engineering proofs of principle, assessment of design feasibility for prospective facilities, development of instrumentation or computational methods or systems, and discoveries in fundamental science and exploratory development. All LDRD projects have demonstrable ties to one or more of the science, energy, environment, and national security missions of the U.S. Department of Energy (DOE) and its National Nuclear Security Administration (NNSA), and many are also relevant to the missions of other federal agencies that sponsor work at Argonne. A natural consequence of the more “applied” type projects is their concurrent relevance to industry. The LDRD program is managed in overarching portfolios, each containing multiple projects each fiscal year. The LDRD Prime portfolio is further divided into strategic focus areas aligned with Argonne’s strategic plan. The largest component of Argonne’s program is LDRD Prime, which emphasizes R&D explicitly aligned with Laboratory major initiatives in support of Argonne’s strategic plan. The choice of Focus Areas under the LDRD Prime component reflects the major initiatives; the state of development of relevant technical fields; the potential value of advancing those fields to DOE/NNSA and the nation; and the compatibility of the fields with existing facilities, capabilities, and staff expertise at Argonne. Focus Areas with projects that ended in FY18 are: Advanced Computing, Biological and Environmental Science Capability Development, Energy Manufacturing Science and Engineering, Hard X-ray Sciences, Materials and Chemistry, Securing Energy and Critical Resources, and The Universe as Our Laboratory (ULab).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Second Annual Progress Report on Correlation Between Microstructure and Mechanical Properties of Neutron-Irradiated Ferritic-Martensitic and Austenitic Steels

Ferritic-martensitic steels G92-2b (an optimized Grade 92 heat), NF616 and T91, and austenitic stainless steel 800H and its Grain Boundary Engineering (GBE)-treated version 800H-TMP (ThermoMechanical Processing) were irradiated in the High Flux Isotope Reactor (HFIR) of Oak Ridge National Laboratory (ORNL) and the Advanced Test Reactor (ATR) of Idaho National Laboratory (INL). Selected G92-2b samples were irradiated up to 14.66 dpa in the HFIR at two temperature ranges: 400–496.7°C and 683.3– 720°C. NF616 and T91 were irradiated in the ATR up to 8.16 dpa with the irradiation temperatures ranged from 241°C to 447.5°C. Alloy 800H and 800H-TMP samples were irradiated in both the HFIR and the ATR. Selected 800H and 800H-TMP samples had HFIR irradiation to 1.28 dpa at 580°C and ATR irradiation up to 9.12 dpa at 359°C to 431°C. Vickers hardness measurements, fractography, and microstructural characterization were performed on the selected samples in the Low Activation Materials Design and Analysis (LAMDA) laboratory. Radiation-hardening of G92-2b was observed at the lower doses and lower irradiation temperatures (400- 496.7°C), with GB03 (0.52 dpa at 400°C) and GB04 (7.44 dpa at ~490°C) showing ~12% and ~8% hardening, respectively. Softening by ~14% was observed for GB05 (14.66 dpa at 496.7°C). Radiationsoftening of G92-2b was more prevalent at the higher irradiation temperatures (683.3-~720°C), with GB10 (0.46 dpa at 683.3°C), GB11 (7.44 dpa at ~720°C), and GB12 (14.63 dpa at ~720°C) showing ~8%, ~8%, and ~40% softening, respectively. Radiation-hardening of NF616 and T91 was observed with the hardness increased by ~37% to ~65% depending on the irradiation doses and irradiation temperatures. Within the studied irradiation conditions of NF616 and T91, samples with a higher dose had a larger hardness after irradiation. All the tested alloy 800H and 800H-TMP samples in this work showed radiation-hardening by ~96±7% to ~152±10%. Alloy 800H-TMP tended to have slightly smaller radiation-hardening than alloy 800H. The fractography results of G92-2b sample GB03, GB10, and GB11, together with the previously characterized fractography of GB04, GB05, and GB12, indicated that the ductility of G92-2b was maintained up to 14.66 dpa at the lower irradiation temperatures of 400-496.7°C, while some loss of ductility (less necking) was observed for higher doses at the higher irradiation temperatures of 683.3-720°C. This agrees with the previously reported tensile test results of G92-2b, where the elongation of G92-2b was reduced at higher doses at the higher irradiation temperatures. Dimple sizes increased at higher doses, which are more evident at the higher irradiation temperatures of 683.3-~720°C. The fractography of NF616 sample D2 (2.96 dpa at 291.5°C), D4 (5.91 dpa at 359°C), and D6 (8.16 dpa at 431°C) indicated loss of ductility with negligible necking for sample D2, while ductile failure for samples D4 and D6. Fractography of alloy 800H and 800H-TMP samples in various irradiation conditions showed ductile failure with obvious necking. Dimples were observed, with some of them containing large Ti-rich particles, in all the 800H/800H-TMP samples. Electron backscatter diffraction characterization of GB12 indicated the recovery of the lath structure, which was generally replaced by an equiaxed grain structure. Transmission electron microscopy (TEM) characterization showed the presence of frequent M 23 C 6 (M = primarily Cr), MX (M = primarily V), spherical Nb(C,N) precipitates, and occasional Laves phase precipitates in the G92-2b samples. MX precipitates with sizes of 20-30 nm were observed at boundaries of smaller grains, indicating the pinning effect of the V-rich precipitates. The lath structure recovery was more evident at the higher irradiation temperatures (683.3-~720°C), with decreased densities of line dislocations and M23C6 precipitates. The irradiated T91 (TA04) showed the growth of M23C6 precipitates to 101 ± 40 nm from the initial 68 ± 22 nm in the unirradiated condition. Dislocation loops of both {100} and {111} types were present in TA04. TEM characterization was also performed on the irradiated 800H (N4, N5, N6, and AR2) and 800H-TMP (P4, P5, P6, and HG1). Accumulation of M 23 C 6 precipitates at grain boundaries was observed in all the xii 800H/800H-TMP samples, and the presence of Ti(C,N) precipitates at grain boundaries and in the matrix was observed in the irradiated 800H-TMP. Some Ti(C,N) precipitates are embedded in the M 23 C 6 precipitates, maintaining specific orientation relationships between the precipitates and between the precipitate and matrix. In addition, nanoscale Si-rich clusters were observed in the matrix of all the 800H/800H-TMP samples, with EDS Si maps tending to have a lower contrast in 800H-TMP samples. Atom probe tomography was conducted on the same samples, supported by a Rapid Turnaround Examination project under Nuclear Science User Facilities. The results are being analyzed to be integrated with the TEM results for a confident description of the γ’ precipitates. Dislocation loops also formed in all the 800H/800H-TMP samples. The density and the average size of dislocation loops were quantified to be in the order of 10 22 – 10 23 m -3 and 11.7 – 15.9 nm, respectively, in the ATR-irradiated 800H/800H-TMP samples. The loop densities in irradiated 800H were higher than that in irradiated 800H-TMP under the same irradiation conditions. Further systematic data analyses, together with some complementary experiments, will be pursued for these samples to foster peer-reviewed journal article publications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Report on partially complete post-irradiation-examination of the INL samples

Ferritic-martensitic steels (NF616 and T91), and austenitic stainless steel 800H and its Grain Boundary Engineering (GBE)-treated version 800H-TMP (ThermoMechanical Processing) were irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) and their microstructures and mechanical properties were characterized. Ferritic-martensitic steels were irradiated up to 8.16 dpa in the irradiation temperatures ranging from 241 °C to 447.5 °C. Selected 800H and 800H-TMP samples were also irradiated up to 9.12 dpa at 359°C to 431°C. Vickers hardness measurement, fractography, and microstructural characterization were performed on the selected samples in the LAMDA lab. Radiation-induced hardening of NF616 and T91 was observed in the hardness measurements which show ~37% to ~65% increases, depending on irradiation dose and irradiation temperature. Within the irradiation conditions studied in this work, samples with a higher dose had a higher hardness. All the tested alloy 800H and 800H-TMP in this work showed irradiation-hardening by ~96±7% to ~152±10%. Alloy 800HTMP tended to have slightly smaller irradiation-hardening than alloy 800H. The fractography of NF616 samples D2 (2.96 dpa at 291.5°C), D4 (5.91 dpa at 359°C), and D6 (8.16 dpa at 431°C) indicated loss of ductility with negligible necking for the sample D2, yet obvious ductile failure for samples D4 and D6. Fractography of alloy 800H samples N4 (7.27 dpa at 359°C), N5 (3.9 dpa at 451.5°C), and N6 (9.01 dpa at 431°C), and alloy 800H-TMP samples P4 (7.36 dpa at 359°C), P5 (3.95 dpa at 451.5°C), and P6 (9.12 dpa at 431°C) indicated that all samples failed in a ductile mode, with obvious necking. Dimples were observed where large Ti-containing particles were observed for the samples. TEM characterization was performed on alloy 800H (N4, N5, N6) and 800H-TMP (P4, P5 and P6). Accumulation of M23C6 precipitates at grain boundaries was observed in all samples, and the presence of Ti(C,N) precipitates at grain boundaries and in the matrix was observed in alloy 800H-TMP. M23C6 precipitates were found to have the cube-on-cube orientation relationship with the matrix. In addition, nanoscale Si-rich clusters were observed in the matrix of all samples. Atom probe tomography was conducted on the same samples, and their results are being analyzed to be integrated with the TEM results for a confident description of the clustering behavior. Due to the low irradiation temperature (up to 451.5°C), dislocation loops formed in all samples, with the density and the average size of dislocation loops in the order of 1022 – 1023 m-3 and 11.7 – 15.9 nm, respectively. The loop densities in alloy 800H were higher than that in alloy 800H-TMP under the same irradiation conditions. Further systematic data analyses, together with some complementary experiments, will be pursued for these samples to foster peer-reviewed journal article publications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

In situ Diagnostics of Coupled Electrochemical-Mechanical Properties of Solid Electrolyte Interphases on Lithium Metal Rechargeable Batteries (Final Technical Report)

The fundamental understanding of the coupled mechanical/chemical degradation of the SEI layer during lithium cycling will enable the project to identify the desirable mechanical properties on SEI/lithium as a system and the specific transport properties that enable the homogenous lithium stripping/plating while avoiding the mossy structure. Furthermore, it will allow the project to develop a highly impactful strategy to protect lithium metal and achieve dendrite free high cycle efficiency, which can dramatically increase the energy density of lithium batteries for EV applications. During past three years, four coherent steps have been taken to solve the coupled mechanical and electrochemical degradation: (1) Developed a comprehensive set of in-situ diagnostic techniques to investigate the coupled mechanical/chemical properties of SEI layer and its impact on lithium striping/plating. (2) Identified failure mechanisms of SEI/Li as a whole electrode system using in-situ electrochemical tools. (3) Established a design strategy of protective coatings on Li metal to extend the cycle life Li meal electrode. (4) Developed novel surface coatings as the artificial SEI layer to protect Li metal and significantly extend cycle life. During past 3-year budget period, we have published over 16 peer-reviewed paper, filed 7 patents, and given over 30 invited talks. 5 graduated students and 2 postdocs were supported by this project.

36 MATERIALS SCIENCE↗
DOE OSTI2020

UNESE Data Analysis - Disko Elm Gas Transport Characteristics (NA-22 Quarterly Report)

Two research papers describing gas transport studies in subsurface containment environments appropriate for underground nuclear explosions were revised and accepted for publication in the peer-reviewed journals, Nature – Scientific Reports and Journal of Geophysical Research. The Nature – Scientific Reports paper is a primary deliverable and describes the gas-transport experiment performed in P Tunnel (NNSS) and 1) subsequent analysis of field data as part of the UNESE program. The Journal of Geophysical Research paper describes an experiment, supported mainly by DARPA and led by researchers at Weston Geophysical and New Mexico Tech., with 2) analyses supported by this project to evaluate the ability of SF6 gas tracer to track xenon gas migration under conditions related to a previous UNESE experiment. Two new tasks consider 3) evaluation of detonation heating and multiphase flow on arrival of xenon at the surface and 4) the impact of surface or Langmuir adsorption of gases being transported through pores and along fractures.

58 GEOSCIENCES↗
DOE OSTI2020

What Questions Would a Systems Engineer Ask to Assess Systems Engineering Models as Credible

Digital Systems Engineering strategies typically call for digital Systems Engineering models to be retained in repositories and certified as an authoritative source of truth (enabling model reuse, qualification, and collaboration). In order for digital Systems Engineering models to be certified as authoritative (credible), they need to be assessed - verified and validated - and with the amount of uncertainty in the model quantified (consider reusing someone else's model without knowing the author). Due to this increasing model complexity, the authors assert that traditional human-based methods for validating, verifying, and uncertainty quantification - such as human-based peer-review sessions - cannot sufficiently establish that a digital Systems Engineering model of a complex system is credible. Digital Systems Engineering models of complex systems can contain millions of nodes and edges. The authors assert that this level of detail is beyond the ability of any group of humans - even working for weeks at a time - to discern and catch every minor model infraction. In contrast, computers are highly effective at discerning infractions with massive amounts of information. The authors suggest that a better approach might be to focus the humans at what model patterns should be assessed and enable the computer to assess the massive details in accordance with those patterns - by running through perhaps 100,000 test loops. In anticipation of future projects to implement and automate the assessment of models at Sandia National Laboratories, a study was initiated to elicit input from a group of 25 Systems Engineering experts. The authors positioning query began with - 'What questions would a Systems Engineer ask to assess Systems Engineering models for credibility?" This report documents the results of that survey.

42 ENGINEERING↗
DOE OSTI2020

Materials response under hypersonic flow conditions probed by multi-modal diagnostics in a benchtop wind tunnel

In this LDRD “Materials response under hypersonic flow conditions probed by multi-modal diagnostics in a benchtop wind tunnel” a peer-reviewed lab-scale hypersonic wind tunnel (WT) was planned to be assembled in-house, along with time and space resolved and related flow and materials diagnostics to derive high quality measurements and the science that is able to inform the development of our modeling and simulation codes for the hypersonic regime. The baseline capability to achieve Mach 3 flow was scheduled to be completed in Q4 2020, in the first year of the LDRD. However due to the COVID-19 delays and travel restrictions starting in March, 2020 this task could not be completed to carry out the materials response studies in-house, or those planned with external partners that were engaged during this LDRD (NASA Langley, NASA Ames, Texas A&M university, and Virginia Tech). Still, using our hypersonic computational fluid simulation codes, many of the hypersonic components have been designed (for Mach 3, 5, and 7) and procured (or in procurement phase), and a new dedicated hypersonic laboratory was facilitized, 2 WT test sections have been manufactured, and a Mach 3 nozzle was 3D printed for prototyping. In parallel, unique materials diagnostics have been tested under static conditions and fully specified and awaiting validation in our partner facilities. Due to the new hypersonic initiative announced in January, 2020 we proposed a related scope increase in hypersonics research requiring energy interactions and new diagnostics well beyond what could be supported by an LDRD ER. A decision was made to end the current LDRD ER and formally propose a new LDRD SI that leverages the current effort, which will be starting in FY21. As a result of the uniqueness of this LDRD work, our early efforts have been encouraged and well received in the hypersonic research community, and is now part of multiple unsolicited internal and external project proposals expected to be funded in the coming years, which is encouraging to make LLNL a leader in experimentally probing extreme physics of local energetics critical to hypersonics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Offshore Wind Technology Data Update (2019) [Slides]

The 2019 Offshore Wind Technology Data Update compiles information from peer-reviewed literature, market reports, press releases, industry news reports, manufacturer specification sheets, and offshore wind project announcements to provide a comprehensive snapshot of the state of the global wind industry in 2019. These data, including capacity projections, project characteristics, technology trends, and cost estimates, are categorized, tabulated, and plotted to provide easily recognizable and understandable summaries. A particular focus is given to the United States offshore wind project pipeline, including project announcements, state procurements, deployment timelines, infrastructure investments, grid interconnections, and other related developments. The update is intended to be used as a reference document by researchers, analysts, industry practitioners, and government officials.

17 WIND ENERGY↗
DOE OSTI2020

Chapter 17: Residential Behavior Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy Efficiency Savings for Specific Measures, September 2011 - August 2020

This document has been updated in August 2020. This document was developed for the U.S. Department of Energy Uniform Methods Project (UMP). The UMP provides model protocols for determining energy and demand savings that result from specific energy-efficiency measures implemented through state and utility programs. In most cases, the measure protocols are based on a particular option identified by the International Performance Verification and Measurement Protocol; however, this work provides a more detailed approach to implementing that option. Each chapter is written by technical experts in collaboration with their peers, reviewed by industry experts, and subject to public review and comment. The protocols are updated on an as-needed basis. The UMP protocols can be used by utilities, program administrators, public utility commissions,evaluators, and other stakeholders for both program planning and evaluation. To learn more about the UMP, visit the website, https://energy.gov/eere/about-us/ump-home, or download the UMP introduction document at http://www.nrel.gov/docs/fy17osti/68557.pdf.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Collaborative Research: Understanding Nanoparticle-Plasma Interactions in Dusty Non-Thermal Plasmas by Nanoparticle Probes and Online Aerosol Characterization (Final Technical Report)

This report describes results from the University of Minnesota’s contribution to studies performed under the award DE-SC0018202 (principal Investigator: Christopher J. Hogan Jr.. This award is a collaborative research grant with support equally provided to Case Western Reserve University and to the University of Illinois (with principal investigator R. Mohan Sankaran). To date ten peer-reviewed published papers have resulted from the studies performed with University of Minnesota personnel contributing; this report describes the results of these studies as well as several unpublished studies, grouped into seven separate study types. The overarching goal of the carried out studies was to understand nanoparticle behavior and dynamics in non-thermal plasma synthesis reactors, specifically adapting aerosol measurement technology to provide online measurements of particle size, charge, and structure in plasma reactor systems.

42 ENGINEERING↗
DOE OSTI2020

Economic Model for Estimation of GDP Losses in the MACCS Offsite Consequence Analysis Code

The MACCS (MELCOR Accident Consequence Code System) code is the U.S. Nuclear Regulatory Commission (NRC) tool used to perform probabilistic health and economic consequence assessments for atmospheric releases of radionuclides. It is also used by international organizations, both reactor owners and regulators. It is intended and most commonly used for hypothetical accidents that could potentially occur in the future rather than to evaluate past accidents or to provide emergency response during an ongoing accident. It is designed to support probabilistic risk and consequence analyses and is used by the NRC, U.S. nuclear licensees, the Department of Energy, and international vendors, licensees, and regulators. This report describes the modeling framework, implementation, verification, and benchmarking of a GDP-based model for economic losses that has recently been developed as an alternative to the original cost-based economic loss model in MACCS. The GDP-based model has its roots in a code developed by Sandia National Laboratories for the Department of Homeland Security to estimate short-term losses from natural and manmade accidents, called the Regional Economic Accounting analysis tool (REAcct). This model was adapted and modified for MACCS and is now called the Regional Disruption Economic Impact Model (RDEIM). It is based on input-output theory, which is widely used in economic modeling. It accounts for direct losses to a disrupted region affected by an accident, indirect losses to the national economy due to disruption of the supply chain, and induced losses from reduced spending by displaced workers. RDEIM differs from REAcct in its treatment and estimation of indirect loss multipliers, elimination of double counting associated with inter-industry trade in the affected area, and that it is designed to be used to estimate impacts for extended periods that can occur from a major nuclear reactor accident, such as the one that occurred at the Fukushima Daiichi site in Japan. Most input-output models do not account for economic adaptation and recovery, and in this regard RDEIM differs from its parent, REAcct, because it allows for a user-definable national recovery period. Implementation of a recovery period was one of several recommendations made by an independent peer review panel to ensure that RDEIM is state-of-practice. For this and several other reasons, RDEIM differs from REAcct. Both the original and the RDEIM economic loss models account for costs from evacuation and relocation, decontamination, depreciation, and condemnation. Where the original model accounts for an expected rate of return, based on the value of property, that is lost during interdiction, the RDEIM model instead accounts for losses of GDP based on the industrial sectors located within a county. The original model includes costs for disposal of crops and milk that the RDEIM model currently does not, but these costs tend to contribute insignificantly to the overall losses. This document discusses three verification exercises to demonstrate that the RDEIM model is implemented correctly in MACCS. It also describes a benchmark study at five nuclear power plants chosen to represent the spectrum of U.S. commercial sites. The benchmarks provide perspective on the expected differences between the RDEIM and the original cost-based economic loss models. The RDEIM model is shown to consistently predict larger losses than the original model, probably in part because it accounts for national losses by including indirect and induced losses; whereas, the original model only accounts for regional losses. Nonetheless, the RDEIM model predicts losses that are remarkably consistent with the original cost-based model, differing by 16% at most for the five sites combined with three source terms considered in this benchmark.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Institutional Computing: Annual Progress Report, Precision early universe simulations to constrain nuclear reactions and beyond standard model physics

The current one-year allocation (w20 qburst) is the first year in a two year allocation of the same name. The project has supported two publications in peer-review journals, another manuscript in preparation for publication, a white paper for the Astro2020 Decadal Survey, and a number of talks (see below). Code development continues on implementing a neutrino quantum kinetic equation solver into BURST, now called QBURST. While implementing coherent and forward-scattering processes into the dynamical neutrino evolution equations, multiple numerical issues have appeared. We have remedied a number of these issues through extensive debugging and testing, which include streamlining interpolation and implementing new ODE integration techniques. Further testing is required to solve the problem at a precision of better than one part in 10 6 . We expect that we will understand the numerical difficulties and implement solutions by end of year 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Coupled social and infrastructure approaches for enhancing solar energy adoption. Final Report

The goal of this project was to work with rural electric cooperatives to facilitate the diffusion of solar energy adoption in households located in the rural and semi-urban areas of Virginia by identifying social and behavioral factors that might be unique to rural regions; and develop a model to calculate the solar adoption propensity score for household based on their demographics, social and behavioral characteristics which would provide an objective metric to cooperatives that can be further used to do targeted marketing of rooftop solar panels. This was achieved through the following tasks: (1) Conducted a survey of the members of Virginia electric cooperatives to identify demographic, social, financial and behavioral attributes of individuals who are likely to adopt rooftop solar panels. (2) Developed a highly detailed, data-driven, agent-based model of the population of Virginia, focusing on the rural regions. (3) Developed diffusion models that use social, behavioral, and demographic factors, and peer effects to study their impact on solar adoption in rural areas. (4) Built a prototype tool based on the diffusion model to help study market segmentation in rural areas and made it available to National Rural Electric Cooperative Association (NRECA). (5) Results and recommendations derived from the model were provided to NRECA to be shared with participating cooperatives. (6) Results were published in peer reviewed journals, conference proceedings and book chapters, and ideas disseminated through presentations and newsletters. There were several important methodological contributions made under this project which are detailed in the published papers, including: (1) Built a decision-adjusted model for predicting adoptors with imbalanced training data; (2) designed seeding strategies to maximize adoption given a fixed budget; (3) built a methodology to compare different agent based models; (4) created models to identify important factors that influence decision to adopt solar panels; and (5) built a methodology for building household profiles of solar generation to study the duck curve phenomenon. The team included members from the University of Virginia (lead), National Rural Electric Cooperative Association (NRECA), Arizona State University, Virginia Tech and Sandia National Laboratory. Note that no individual entity or stakeholder has incentive to promote solar in rural regions. Most of the research and work focuses around urban regions where the potential for growth in solar adoption is higher due to higher population density. This puts rural areas at a disadvantage. By improving the diffusion of solar adoption in rural parts of the country, we can not only provide clean energy to rural areas but also promote job growth and improves energy independence.

14 SOLAR ENERGY↗
DOE OSTI2021

Assessing subtle variations in the actinyl oxo reactivity through characterization of neptunyl complexes. Final Report

Formation of the actinyl cation, [An(V,VI)O 2 ] n+ (n = 1,2), imparts unique chemical properties to the lighter actinide elements (U, Np, and Pu) that has yet to be fully understood. The axial O atoms (oxo) of the [An(VI)O 2 ] 2+ are considered weak Lewis bases that exhibit only meager interact with other metal cations and regarded as poor hydrogen acceptors for nearby water molecules. Oxo atoms of [An(V)O 2 ] + should engage in stronger bonding interactions due to a higher degree of Lewis basicity, but the actual interactions have yet to be fully explored. Intermolecular interactions can impact radionuclide separations, corrosion of spent fuel, and mobility of actinides in environmental systems; there is, therefore, a critical need to understand how the subtle difference in electronic properties of the An(V) and An(VI) metal center influence actinyl chemistry. The objective of this proposal was to determine the chemical components that influence the intermolecular interactions occurring between neptunyl ([Np(V)O 2 ] + and [Np(VI)O 2 ] 2+ ) cations and neighboring species. My overall hypothesis was that the intermolecular attraction that occurs between the neptunyl oxo atoms and neighboring species (H atoms, low-valent cations, actinyl cations) is primarily controlled by the electronic properties of the actinyl cation, but can be further influenced by the electron donating properties of the equatorial ligands. The hypothesis was tested through the following research objectives: (1) Determine the fundamental differences in H-bonding between Np(V)O 2+ and Np(VI)O 2 2+ and neighboring donor molecules; (2) Identify the major differences in bonding between low-valence metal cations and neptunyl oxo groups, and (3) Assess the impact of the equatorial ligand on the formation of cation-cation interactions within molecular species. Major outcomes of the research include: (1) More precisely identifying oxo interactions (actinyl-cation; actinyl-actinyl, actinyl-hydrogen) and the factors that impact the vibrational modes for actinyl cation; (2) Identification of H-bonding modes for the [An(V,VI)O 2 ] n+ (n = 1,2), with direct H-bonding interactions to the oxo group of the Np(V)O 2+ cation more prevalent than in hexavalent species and recognition of the importance of H-bonding networks, that can impart bond asymmetry and activation of vibrational modes with the actinyl moiety; (3) Delineation of the importance of charge density for engaging the cation-oxo interaction for both pentavalent and hexavalent species; (4) Determining the importance of sterics and ligand binding in formation of specific actinyl-actinyl interactions and the resulting vibrational modes associated with this bonding motify and (5) Understanding how the functionalization of the ligand can impact redox stability of neptunyl cations. Deliverables from this work include 11 peer-reviewed manuscripts and 13 (including six by graduate students) oral/poster presentations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Development and Application of a Data-Driven Methodology for Validation of Risk-Informed Safety Margin Characterization Models

The document is the Final Technical Progress Report for the Nuclear Energy University Program’s Integrated Research Project (IRP) on “Development and Application of a Data-Driven Methodology for Validation of Risk-Informed Safety Margin Characterization Models” that supports the LWR Sustainability Program’s RISMC R&D Pathway. The project goal is to develop and demonstrate a data-driven methodology for validation of advanced computer models used in nuclear power plant safety analysis. Specifically, the advanced computer models are those in the toolkit developed to support risk-informed safety margin characterization (RISMC), an integrated deterministic/probabilistic safety analysis methodology developed in the Department of Energy’s Light Water Reactor Sustainability (LWR-S) program. The report reflects the progress made towards the project’s stated goal by contributions by researchers and graduate students from universities, with support from researchers from national laboratories and industry companies. The project organization, effort coordination and technical implementation are summarized, followed by discussion of main findings, issues, and path forward. Selected chapters provide a more detailed description of tasks, approaches and respective findings and recommendations. Noteworthy are contributions that serve as guidelines for methodology development. It is also noted that this report is complemented by other milestone reports (as stand-alone deliverables) that provide detailed discussion of the technical developments. The project results have been documented in a number (12) dissertations and these, 50+ peer-reviewed publications in technical journals and conference proceedings.

42 ENGINEERING↗
DOE OSTI2021

Development of a Framework for Data Integration, Assimilation, and Learning for Geological Carbon Sequestration (DIAL-GCS) (Final Report)

This project aimed to develop and demonstrate a Data Integration, Assimilation, and Learning framework for geologic carbon sequestration projects (DIAL-GCS). DIAL-GCS is an intelligence monitoring system (IMS) for automating GCS closed-loop management by leveraging recent developments in machine learning technologies, complex event processing (CEP), and reduced-order modeling. The safe and efficient operation of GCS repositories requires integrated monitoring to track the injected CO¬2 as it moves within a storage reservoir. GCS projects are data intensive, as a result of proliferation of digital instrumentation and smart-sensing technologies. GCS projects are also resource intensive, often requiring multidisciplinary teams performing different monitoring, verification, accounting (MVA) tasks throughout the lifecycle of a project to ensure secure containment of injected CO2. The success of GCS thus depends in a large part on our ability to access, assimilate, and analyze heterogeneous data and information sources in a timely manner. This project included a number of meaningful and necessary tasks to transform the human domain knowledge into machine-interpretable rules for automating knowledge extraction and discovery in GCS. The specific technical objectives of the proposed DIAL-GCS project were to develop an ontology-driven GCS data management module for storing, querying, and exchanging GCS data (both historic and live sensor data) from multiple sources and in heterogeneous formats. Incorporate a CEP engine for detecting abnormal situations by seamlessly combining expert knowledge, rule-based reasoning, and machine learning. Enable uncertainty quantification and predictive analytics using a combination of coupled-process modeling, AI/ML methods, and reduced-order modeling, and integrate and demonstrate the system’s capabilities with both real and simulated data. As far as we know, this is one of the first projects aimed to develop intelligent monitoring systems (IMS) targeting the GCS. Under this project, the team had developed a large number of web applications and scientific algorithms that contribute the main theme of intelligent monitoring. The team has published more than a dozen peer reviewed papers and disseminated the research results at multiple technical meetings.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Ecosystems and Networks Integrated with Genes and Molecular Assemblies (ENIGMA) (Final Scientific/Technical Report, Subcontract Award No. 6953691)

The overarching objective the Baliga lab is to develop a mechanistic understanding of the field relevant metabolic processes underlying community partitioning of respiration pathways and physiological state shifts. In order to dissect how environmental perturbations influence microbial regulatory networks, we have constructed data-driven models that capture the dynamic interplay between abiotic and biotic factors during laboratory simulations. Specifically, we have developed multiple computational models (i.e., cMonkey2, EGRIN 2.0, and multiple genome-scale metabolic models) connecting environmental influence to genome-encoded regulatory programs. In addition, we have generated new tools such as Live Anaerobic Cell Sorting (LAnCS) and Fluidized Bed Reactors (FBRs) to investigate the dynamics of community partitioning of metabolic processes supporting sulfate or nitrate respiration, which are two critical activities observed from the field site at Oak Ridge National Labs (ORNL). This framework of connecting field phenomena with laboratory simulations and computational modeling has created the Environmental Simulations and Modelling (EnvSim) campaign within ENIGMA. The campaign, which spans multiple laboratories across ENIGMA and is led by the Baliga group, has established synthetic communities (SynComs) to discover, characterize, and dissect key microbial processes relevant to field observations, such as emissions of the greenhouse gas nitrous oxide (N 2 O). For example, the EnvSim campaign so far has deduced four potential mechanisms that may account for the N 2 O emissions at the FRC and are currently being investigated by labs across ENIGMA. Denitrification may be driven by complete denitrifiers, however, their NosZ enzymes, which catalyze the final step in denitrification by converting N 2 O to N 2 , may be sensitive at a lower pH. Additionally, the denitrification process could be partitioned among organisms and some may have pH-sensitive NosZ genes. Another factor contributing to variable N 2 O emissions relates to the metal co-factors involved in the denitrification pathway. For instance, excess Cu, Al, Mn, U, Ni, Co, Cu, and/or Cd may have inhibitory effects on multiple enzymatic steps during denitrification, while the enzymatic production of nitrite, the precursor of N 2 O, can be limited by the essential metal Mo. Lastly, abiotic production of N 2 O may occur as a result of chemodenitrification, in which metals like Fe, Mn, and some organic compounds can drive redox reactions that convert nitrogen cycle intermediates to N 2 O under the right conditions. Current investigations and analyses have generated multiple transcriptomic profiles aiding the refinement of new metabolic and gene regulatory network model for our denitrifying SynCom. In sum, the previous funding cycle has generated 33 peer-reviewed publications spanning predictive network biology to co-operativity of mutualistic interspecies interactions of evolved communities. Our integration of multiple omics datasets and the development of new network modelling tools has revealed important insights that can explain field observed phenomenon and generated new hypotheses to be investigated in the field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Energizer Bunny: Dual-Use Photovoltaic and Pasture-Raised Rabbit Farms (Final Report)

This case study project lays the groundwork for the broader realization of agrivoltaics by considering the techno-economic, environmental, and social aspects of system development and assessing a novel rabbit-based concept. Research on the social and political barriers to agrivoltaic development is sparse, which emphasizes the importance of this project as it provides key insight into the consequential socio-political challenges that may hinder the diffusion of agrivoltaic technology. Additionally, the rabbit agrivoltaic concept is novel and has not been applied in experimental or commercial applications to date. This project advances our understanding of the viability of this co-location scheme through empirical assessment of integrating grazing rabbits with solar. A total of five manuscripts (3 published in peer-reviewed journals, 2 under review) have resulted from this project. The techno-economic component of the project included a) a pilot test study investigating the feasibility of the rabbit agrivoltaic concept and b) an economic analysis of the advantages available to solar operators who leverage grazing animals for lawn maintenance and a dual-revenue stream. Our calculations indicate that the co-location of solar and rabbit farms is a viable form of agrivoltaics, increasing overall site revenue by 2.5%-24.0% above projected electricity revenue. The environmental component of the project entailed an ISO 14040 and 14044 compliant life cycle assessment to quantify the impacts of the rabbit agrivoltaic concept. The results indicate pasture-based agrivoltaic systems provide a dual synergy that produces 69.3% less emissions and demands 82.9% less fossil energy per functional unit of cumulative MWh output of electricity and cumulative kg of meat compared to non-integrated production. The social component of the project included conducting two separate interview studies with agriculture and solar industry professionals and the distribution of a public survey. The interview findings identify the key socio-political opportunities for agrivoltaics include: the retention of agricultural land and rural interests, and increased local level acceptance of solar development. The key barriers to agrivoltaics include: ensuring long term agricultural productivity is not compromised, and subnational zoning strategies. The survey results indicate that support for local solar projects increase by 10% when an agricultural function is incorporated. Survey respondents prefer agrivoltaic projects that are a) designed to provide economic opportunities for farmers and the local community b) located on private property or existing agricultural land, and c) do not threaten local interests. Cumulatively, this project can inform agrivoltaic decision making, solar development practices, rabbit-based applications, land use management, and policy making in a way that supports the furtherance of the renewable energy transition, conserves arable land, and utilizes innovative solar photovoltaic technologies.

14 SOLAR ENERGY↗