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At least 415 records · Page 23

Bioenergy sorghum nodal root bud development: morphometric, transcriptomic and gene regulatory network analysis

Bioenergy sorghum’s large and deep nodal root system and associated microbiome enables uptake of water and nutrients from and deposition of soil organic carbon into soil profiles, key contributors to the crop’s resilience and sustainability. The goal of this study was to increase our understanding of bioenergy sorghum nodal root bud development. Sorghum nodal root bud initiation was first observed on the stem node of the 7 th phytomer below the shoot apex. Buds were initiated near the upper end of the stem node pulvinus on the side of the stem opposite the tiller bud, then additional buds were added over the next 6-8 days forming a ring of 10-15 nascent nodal root buds around the stem. Later in plant development, a second ring of nodal root buds began forming on the 17 th stem node immediately above the first ring of buds. Overall, nodal root bud development can take ~40 days from initiation to onset of nodal root outgrowth. Nodal root buds were initiated in close association with vascular bundles in the rind of the pulvinus. Stem tissue forming nascent nodal root buds expressed sorghum homologs of genes associated with root initiation (WOX4), auxin transport (LAX2, PIN4), meristem activation (NGAL2), and genes involved in cell proliferation. Expression of WOX11 and WOX5, genes involved in root stem niche formation, increased early in nodal root bud development followed by genes encoding PLTs, LBDs (LBD29), LRP1, SMB, RGF1 and root cap LEAs later in development. A nodal root bud gene regulatory network module expressed during nodal root bud initiation predicted connections linking PFA5, SPL9 and WOX4 to genes involved in hormone signaling, meristem activation, and cell proliferation. A network module expressed later in development predicted connections among SOMBRERO, a gene involved in root cap formation, and GATA19, BBM, LBD29 and RITF1/RGF1 signaling. Overall, this study provides a detailed description of bioenergy sorghum nodal root bud development and transcriptome information useful for understanding the regulation of sorghum nodal root bud formation and development.

09 BIOMASS FUELS↗

Multi-agent AI collaboration for digital twin development and assessment

Developing a digital twin (DT) model involves different steps that encompass formulating requirements, model development, implementation, and assessment with respect to real applications. Human expertise is required to coordinate and implement different steps in the DT development and assessment process. However, certain parts of this process can be automated using artificial intelligence (AI) agents for efficient workflow development. In this work, we test and analyze a multiagent AI collaboration with humans in the loop to automate different elements of the DT development and assessment process. To implement the workflow for multiagent AI DT development and assessment, we use Autogen, a multiagent framework developed by Microsoft. Autogen offers a modular and flexible framework for configuring and designing task-specific multiagent workflows. In this framework, large language models (LLMs) form the core intelligence of the AI agents where the quality and performance of the automated element is governed by the inherent capabilities and knowledge base of the LLM. We use retrieval augmented generation to supplement the LLM with relevant domain-specific information for DT requirement formulation. We illustrate this multiagent workflow using a case study on a thermal energy storage system, focusing on how AI agents can collaborate with humans to expedite and optimize different elements of DT development and assessment process.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Development Optimization and Uncertainty Analysis Methods for Oil and Gas Reservoirs

Uncertainty complicates the development optimization of oil and gas exploration and production projects, but methods have been devised to analyze uncertainty and its impact on optimal decision-making. This paper compares two methods for development optimization and uncertainty analysis: Monte Carlo (MC) simulation and stochastic programming. Two example problems for a gas field development and an oilfield development are solved and discussed to elaborate the advantages and disadvantages of each method. Development optimization involves decisions regarding the configuration of initial capital investment and subsequent operational decisions. Uncertainty analysis involves the quantification of the impact of uncertain parameters on the optimum design concept. The gas field development problem is designed to highlight the differences in the implementation of the two methods and to show that both methods yield the exact same optimum design. The results show that both MC optimization and stochastic programming provide unique benefits, and that the choice of method depends on the goal of the analysis. While the MC method generates more useful information, along with the optimum design configuration, the stochastic programming method is more computationally efficient in determining the optimal solution. Reservoirs comprise multiple compartments and layers with multiphase flow of oil, water, and gas. We present a workflow for development optimization under uncertainty for these reservoirs, and solve an example on the design optimization of a multicompartment, multilayer oilfield development.

02 PETROLEUM↗

Expression and effects of TSP50 in mouse embryo and cardiac myocyte development

Highlights: • TSP50 expression increases during early embryonic development. • TSP50 expression decreases during embryonic heart and P19 myocardial development. • Higher or lower TSP50 causes abnormal zygote and P19 myocardial differentiation. TSP50, a testis-specific gene encoding a serine protease-like protein, was specifically expressed in the spermatocytes of testes but abnormally activated and expressed in many different kinds of cancers. Here, we aimed to analyze the expression of TSP50 in mouse embryo and its function in early embryonic development. Firstly, the distribution of TSP50 in oocytes and embryonic development was characterized by immunofluorescence, RT-PCR and western blotting, and the results showed that TSP50 was detected at all studied stages with a dynamic expression pattern. When overexpressed TSP50 in zygotes by microinjection, the zygotes development was highly accelerated. On the contrary, knocking down TSP50 expression by RNA interference greatly retarded the zygote development. Furthermore, TSP50 expression at embryonic day 6.5 (E6.5), day 8.5 (E8.5) and day 10.5 (E10.5) were increasingly enhanced, However, the expression of TSP50 decreased gradually in the development and differentiation of cardiac myocyte from E12.5 to postnatal (P0). Additionally, we found that TSP50 expression was decreased during cardiac myocyte differentiation of P19 cells. Overexpression of TSP50 could decrease the expression of GATA-4, and knockdown of TSP50 markedly increase the expression of GATA-4. Taken together, our data indicate that TSP50 may play an important role during the process of mouse embryonic development as well as myocardial cell differentiation.

60 APPLIED LIFE SCIENCES↗

Subscale maturation of advanced reactor technologies (SMART): A path forward for nuclear thermal propulsion fuel and reactor development

Nuclear Thermal Propulsion (NTP) systems are actively being developed for future crewed missions to Mars. NTP systems excel in missions where both high thrust and high specific impulse are required, but modern NTP systems currently do not have a Technology Readiness Level (TRL) high enough for use in crewed space exploration. TRLs are used to demonstrate the level of rigor with which a component/system has been tested/demonstrated for its intended use. While space systems technology in general must be qualified as a unit, nuclear technology must be first demonstrated to meet qualification level requirements both at the fuel (component) level and the reactor (subsystem) level. Here, in this paper, historic NTP development programs are surveyed to identify a testing and development strategy that can be effectively implemented to allow for NTP reactor development. Based on this strategy, required facilities to enable such activities are identified. Current domestic experimental capabilities to support NTP qualification are limited to separate effects testing of individual components. Separate effects testing is found extensively in historic NTP development efforts but is not sufficient for full fuel and reactor qualification. Combined effects testing allows for an accurate assessment of fuel performance but is not achievable for NTP conditions in existing facilities. Assessment of historic development programs suggests that an intermediate, subscale test facility is necessary to advance NTP TRLs. A solution to meet this need is proposed, namely the Subscale Maturation of Advanced Reactor Technologies (SMART) facility. SMART will mitigate risk to NTP development by enabling performance and reactor physics demonstrations of NTP subsystems. A SMART facility could be built by modifying existing nuclear test facilities, which may potentially enable schedule and cost savings. To pursue reactor qualification beyond the subscale, a new ground test facility will be necessary. This ground test facility should be developed concurrently with SMART to allow for the facility to be operational in time for expedited NTP engine demonstration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dynamic Radioisotope Power System Development for Space Explorations

Dynamic power conversion offers the potential to produce radioisotope power systems (RPS) that generate higher power outputs and utilize the Pu-238 radioisotope more efficiently than Radioisotope Thermoelectric Generators (RTG). Additionally, dynamic systems also offer the potential of producing generators with significantly reduced power degradation over the course of deep space missions so that more power will be available at the end of the mission when it is needed for both powering the science and transmitting the results. The development of dynamic generators involves addressing technical issues not typically associated with traditional thermoelectric generators. Developing long-life, robust and reliable dynamic conversion technology is challenging yet essential to building a suitable generator. Considerations include working within existing handling infrastructure where possible so that development costs can be kept low and integrating dynamic generators into spacecraft, which may be more complex than integration of static systems. Methods of interfacing to and controlling a dynamic generator must be considered and new potential failure modes must be taken into account. This paper will address some of the key issues of dynamic RPS design, development and adaption.Dynamic power conversion offers the potential to produce Radioisotope Power Systems (RPS) that generate higher power outputs and utilize the available heat source plutonium fuel more efficiently than Radioisotope Thermoelectric Generators. Additionally, dynamic systems offer the potential of producing generators with significantly reduced power degradation over the course of deep space missions so that more power would be available at the end of the mission, when it is needed most for both powering science instruments and transmitting the resulting data. The development of dynamic generators involves addressing technical issues not typically associated with traditional thermoelectric generators. Developing long-life, robust, and reliable dynamic conversion technology is challenging yet essential to building a suitable flight-ready generator. Considerations include working within existing hardware-handling infrastructure, where possible, so that development costs can be kept low, and integrating dynamic generators into spacecraft, which may be more complex than integration of static thermoelectric systems. Methods of interfacing to and controlling a dynamic generator must also be considered, and new potential failure modes must be taken into account. This paper will address some of the key issues of dynamic RPS design, development, and adaption.

Qualls, A L↗

WE-FG-207A-03: Low-Dose Cone-Beam Breast CT: Physics and Technology Development

Mammography-based screening has been a valuable imaging tool for the early detection of non-palpable lesions and has contributed to significant reduction in breast cancer associated mortality. However, the breast imaging community recognizes that mammography is not ideal, and in particular is inferior for women with dense breasts. Also, the 2-D projection of a 3-D organ results in tissue superposition contributing to false-positives. The sensitivity of mammography is breast-density dependent. Its sensitivity, especially in dense breasts, is low due to overlapping tissue and the fact that normal breast tissue, benign lesions and breast cancers all have similar “densities”, making lesion detection more difficult. We ideally need 3-D imaging for imaging the 3-D breast. MRI is 3-D, whole breast ultrasound is 3-D, digital breast tomosynthesis is called 3-D but is really “pseudo 3-D” due to poor resolution along the depth-direction. Also, and importantly, we need to be able to administer intravenous contrast agents for optimal imaging, similar to other organ systems in the body. Dedicated breast CT allows for 3-D imaging of the uncompressed breast. In current designs, the patient is positioned prone on the table and the breast is pendant through an aperture and the scan takes approximately 10 seconds [O’Connell et al., AJR 195: 496–509, 2010]. Almost on the heels of the invention of CT itself, work began on the development of dedicated breast CT. These early breast CT systems were used in clinical trials and the results from comparative performance evaluation of breast CT and mammography for 1625 subjects were reported in 1980 [Chang et al., Cancer 46: 939–46, 1980]. However, the technological limitations at that time stymied clinical translation for decades. Subsequent to the landmark article in 2001 [Boone et al., Radiology 221: 657–67, 2001] that demonstrated the potential feasibility in terms of radiation dose, multiple research groups are actively investigating dedicated breast CT. The development of large-area flat-panel detectors with field-of-view sufficient to image the entire breast in each projection enabled development of flat-panel cone-beam breast CT. More recently, the availability of complimentary metal-oxide semiconductor (CMOS) detectors with lower system noise and finer pixel pitch, combined with the development of x-ray tubes with focal spot dimensions similar to mammography systems, has shown improved spatial resolution and could improve visualization of microcalcifications. These technological developments promise clinical translation of low-dose cone-beam breast CT. Dedicated photon-counting breast CT (pcBCT) systems represent a novel detector design, which provide high spatial resolution (∼ 100µm) and low mean glandular dose (MGD). The CdTe-based direct conversion detector technology was previously evaluated and confirmed by simulations and basic experiments on laboratory setups [Kalender et al., Eur Radiol 22: 1–8, 2012]. Measurements of dose, technical image quality parameters, and surgical specimens on a pcBCT scanner have been completed. Comparative evaluation of surgical specimens showed that pcBCT outperformed mammography and digital breast tomosynthesis with respect to 3D spatial resolution, detectability of calcifications, and soft tissue delineation. Major barriers to widespread clinical use of BCT relate to radiation dose, imaging of microcalcifications, and adequate coverage of breast tissue near the chest wall. Adequate chest wall coverage is also technically challenging but recent progress in x-ray tube, detector and table design now enables full breast coverage in the majority of patients. At this time, BCT has been deemed to be suitable for diagnostic imaging but not yet for screening. The mean glandular dose (MGD) from BCT has been reported to be between 5.7 to 27.8 mGy, and this range is comparable to, and within the range of, the MGD of 2.6 to 31.6 mGy in diagnostic mammography. In diagnostic studies, the median MGD from BCT and mammography were 12.6 and 11.1 mGy, respectively [Vedantham et al., Phys Med Biol. 58: 7921–36, 2013]. Moreover, in diagnostic imaging of the breast the location of the lesion is known and therefore characterization and not detection is by far the primary consideration. The role of bCT is particularly compelling for diagnostic imaging of the breast because it may replace in part the multiple mammographic views of the breast under vigorous compression. Other non-screening potential applications of bCT include the assessment of response to neoadjuvant therapy [Vedantham et al., J Clin Imaging Sci 4, 64, 2014] and pre-surgical evaluation. Learning Objectives: To understand the metrics used to evaluate screening and diagnostic imaging To understand the benefits and limitations of current clinical modalities To understand how breast CT can improve over current clinical modalities To note the early attempts to translate breast CT to the clinic in 1970s-1990s To understand the recent developments in low-dose cone-beam breast CT To understand the recent developments in photon-counting breast CT To understand the radiation dose, clinical translation, and recent developments in diagnostic imaging with breast CT Supported in part by NIH grants R21 CA134128, R01 CA128906 and R01 CA195512. The contents are solely the responsibility of the authors and do not reflect the official views of the NIH or the NCI.; S. Vedantham, Funding sources: Supported in part by NIH/NCI grants R01 CA128906 and R01 CA195512. The contents are solely the responsibility of the authors and do not reflect the official views of the NIH/NCI. Disclosures: Research collaboration with Koning Corporation, West Henrietta, NY. Conflicts of Interest: J. Boone, This research was supported in part by NIH grant R01CA181081; W. Kalender, WK is founder and CEO of CT Imaging GmbH Erlangen, Germany.; A. Karellas, NIH R21 CA134128, R01 CA128906, and R01 CA195512 and Research collaboration with Koning Corporation.

60 APPLIED LIFE SCIENCES↗

Chemically Amplified, Dry-Develop Poly(aldehyde) Photoresist

The catalytic decomposition of poly(phthalaldehyde) with a photoacid generator can be used as dry-develop photoresist, where the exposed film depolymerizes into small molecules to allow the development of features via controlled vaporization. Higher temperatures enabled shorter dry-development times, but also promoted faster photoacid diffusion that compromised pattern fidelity. Trihexylamine was used as a base quencher to counteract acid diffusion in a phthalaldehyde-propanal co-polymer photoresist. The propanal co-monomer in the polymer improves the vaporization rate because it has a higher vapor pressure than phthalaldehyde. Addition of the base quencher was found to improve the contrast, pattern fidelity, and ease-of-handling of the dry-develop resist in a direct-write UV lithography tool. The dry-development of 4 μ m features was achieved with no appreciable residue. For large area features, a spatially variable exposure method was used to direct the residue away from the exposed area. The gradient exposure method was used to produce 100 μ m features. Plasma etching after dry-development was also used to achieve residue-free dry-developed patterns. These results show the benefits of incorporating base additives into a dry-develop depolymerizable resist system and highlight the need for addressing residue formation.

Materials Science↗

Resource for the Development of Biomedical Accelerator Mass Spectrometry (AMS)

The NIH Research Resource for Biomedical AMS was originally funded at Lawrence Livermore National Laboratory in 1999 to develop and apply the technology of accelerator mass spectrometry (AMS) in broad- based biomedical research. The Resource’s niche is to fill needs for ultra high sensitivity quantitation when isotope-labeled agents are used. The Research Resource’s Technology Research and Development (TR&D) efforts will focus on the needs of the biomedical research community in the context of seven Driving Biomedical Projects (DBPs) that will drive the Center’s technical capabilities through three core TR&Ds. We will expand our present capabilities by developing a fully integrated HPLC AMS to increase our capabilities for metabolic measurements, we will develop methods to understand cellular processes and we will develop and validate methods for the application of AMS in human studies, which is a growing area of demand by collaborators and service users. In addition, we will continue to support new and ongoing collaborative and service projects that require the capabilities of the Resource. The Center will continue to train researchers in the use of the AMS capabilities being developed, and the results of all efforts will be widely disseminated to advance progress in biomedical research. Towards these goals, our specific aims are to:1.) Increase the value and information content of AMS measurements by combining molecular speciation with quantitation of defined macromolecular isolates. Specifically, develop and validate methods for macromolecule labeling, characterization and quantitation.2.) Develop and validate methods and strategies to enable AMS to become more broadly used in human studies. Specifically, demonstrate robust methods for conducting pharmacokinetic/pharmacodynamics studies in humans and model systems.3.) Increase the accessibility of AMS to the Biomedical research community and the throughput of AMS through direct coupling to separatory instruments.4.) Provide high throughput 14C BioAMS analysis for collaborative and service clients.

59 BASIC BIOLOGICAL SCIENCES↗

Resource for the Development of Biomedical Accelerator Mass Spectrometry (AMS)

The NIH Research Resource for Biomedical AMS was originally funded at Lawrence Livermore National Laboratory in 1999 to develop and apply the technology of accelerator mass spectrometry (AMS) in broad- based biomedical research. The Resource’s niche is to fill needs for ultra high sensitivity quantitation when isotope-labeled agents are used. The Research Resource’s Technology Research and Development (TR&D) efforts will focus on the needs of the biomedical research community in the context of seven Driving Biomedical Projects (DBPs) that will drive the Center’s technical capabilities through three core TR&Ds. We will expand our present capabilities by developing a fully integrated HPLC AMS to increase our capabilities for metabolic measurements, we will develop methods to understand cellular processes and we will develop and validate methods for the application of AMS in human studies, which is a growing area of demand by collaborators and service users. In addition, we will continue to support new and ongoing collaborative and service projects that require the capabilities of the Resource. The Center will continue to train researchers in the use of the AMS capabilities being developed, and the results of all efforts will be widely disseminated to advance progress in biomedical research. Towards these goals, our specific aims are to:1.) Increase the value and information content of AMS measurements by combining molecular speciation with quantitation of defined macromolecular isolates. Specifically, develop and validate methods for macromolecule labeling, characterization and quantitation.2.) Develop and validate methods and strategies to enable AMS to become more broadly used in human studies. Specifically, demonstrate robust methods for conducting pharmacokinetic/pharmacodynamics studies in humans and model systems.3.) Increase the accessibility of AMS to the Biomedical research community and the throughput of AMS through direct coupling to separatory instruments.4.) Provide high throughput 14C BioAMS analysis for collaborative and service clients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Developing the User Experience for a Next Generation Nuclear Fuel Cycle Simulator (NGFCS)

This project made substantial progress on its original aim for providing a modern user experience for nuclear fuel cycle analysis while also creating a robust and functional next- generation fuel cycle simulator. The Cyclus kernel experienced a dramatic clari cation of its interfaces and data model, becoming a full- edged agent-based framework, with strong support for third party developers of novel archetypes. The most important contribution of this project to the the development of Cyclus was the introduction of tools to facilitate archetype development. These include automated code generation of routine archetype components, metadata annotations to provide re ection and rich description of each data member's purpose, and mechanisms for input validation and output of complex data. A comprehensive social science investigation of decision makers' interests in nuclear fuel cycles, and speci cally their interests in nuclear fuel cycle simulators (NFCSs) as tools for understanding nuclear fuel cycle options, was conducted. This included document review and analysis, stakeholder interviews, and a survey of decision makers. This information was used to study the role of visualization formats and features in communicating information about nuclear fuel cycles. A exible and user-friendly tool was developed for building Cyclus analysis models, featuring a drag-and-drop interface and automatic input form generation for novel archetypes. Cycic allows users to design fuel cycles from arbitrary collections of facilities for the rst time, with mechanisms that contribute to consistency within that fuel cycle. Interacting with some of the metadata capabilities introduced in the above-mentioned tools to support archetype development, Cycic also automates the generation of user input forms for novel archetypes with little to no special knowledge required by the archetype developers. Translation of the fundamental metrics of Cyclus into more interesting quantities is accomplished in the Cymetric python package. This package is speci cally designed to support the introduction of new metrics by building upon existing metrics. This concept allows for multiple dependencies and encourages building complex metrics out of incremental transformations to those prior metrics. New archetype developers can contribute their own archetype-speci c metric using the same capability. A simple demonstration of this capability focused on generating time-dependent cash ows for reactor deployment that could then be analyzed in di erent ways. Cyclist, a dedicated application for exploration of Cyclus results, was developed. It's primary capabilities at this stage are best-suited to experienced fuel cycle analysts, but it provides a basic platform for simpler visualizations for other audiences. An important part of its interface is the ability to uidly examine di erent slices of what is fundamentally a ve-dimensional sparse data set. A drag-and-drop interface simpli es the process of selecting which data is displayed in the plot as well as which dimensions are being used for

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

2017 NE-4 Nuclear Technologies Research and Development (NTRD) Achievements Report

Fiscal year (FY) 2017 initiated new and reestablished presidential and departmental nuclear energy priorities for the U.S. Department of Energy (DOE), Office of Nuclear Energy (DOE-NE) that will: • Support the Administration’s priorities to achieve U.S. energy dominance and economic prosperity through U.S. technology leadership • Support DOE-NE mission priorities and goals for the existing nuclear fleet, advanced reactor pipeline and national fuel cycle infrastructure • Focus on early stage research, and effective cooperation with industry, academia, and other government agencies • Propose investments to maintain and improve capabilities and infrastructure to conduct leading-edge science, research, and technology development. DOE-NE’s mission priorities will focus on the existing nuclear fleet, advanced reactor pipeline, and fuel cycle infrastructure. Therefore, the DOE Nuclear Technology Research and Development (NE-4) mission aligned to (1) support the research and development (R&D) of innovative reactor technologies that may offer improved safety, functionality, and affordability and (2) conduct research to reduce long-term technical barriers for advanced nuclear energy systems, including space fission systems. Key activities to execute this mission include: • To achieve the NE-4 mission priorities, two major programs with eight R&D campaigns are engaged in impactful research, development, demonstration, and deployment: Fuel Cycle Technologies (FCT) Program • Fuel Cycle Options Campaign evaluates complex fuel cycle options and provides performance metrics on various systems and scenarios to improve the knowledge of interdependencies between technologies and different systems. • Advanced Fuels Campaign performs science-based R&D on accident tolerant fuels in addition to advanced light-water reactor (LWR) fuel and transmutation fuel. • Joint Fuel Cycle Studies (JFCS) is a collaboration with the Republic of Korea to assess the feasibility and nonproliferation of electrochemical recycling to manage used fuel. • Material Recovery and Waste Form Development (MRWFD) Campaign researches advanced fuel cycle material recovery and waste management capabilities to improve fuel cycle performance with less processing and waste generation. • Material Protection, Control, and Accountability Technologies (MPACT) Program develops tools and capabilities to secure the next generation nuclear materials management and safeguards for nuclear fuel cycles. Advanced Reactor Technologies (ART) Program • Fast Reactors Campaign targets benefits in either resource utilization or waste management and possesses favorable features for small reactor applications and plutonium management. • Gas-Cooled Reactors Campaign seeks to raise the technological readiness of high temperature gas-cooled reactors (HTGRs) and other reactor concepts utilizing coated particle fuel, graphite, or helium coolant by performing high risk, enabling research and development that commercial developers are unable or unwilling to undertake in the current energy market. • ART Energy Conversion (EC) Project provides solutions to convert heat from an advanced reactor to useful products that support commercial application of the reactor designs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Rapid Development of Hybrid Perovskites and Novel Tandem Architectures

Multijunction solar cells based on epitaxially grown III-V materials hold the record for solar energy power conversion efficiency (PCE). However, due to the high cost of fabricating these devices, they are typically only used for concentrator cells and space applications. The overarching goal of this project was to develop low-cost printable hybrid perovskite (HP) materials appropriate and optimized for tandem solar cells with high power conversion efficiency under “1 Sun” illumination. Key results and findings over the course of the project we: Developed higher-performance high-bandgap (1.75 eV) perovskite materials and devices. In particular, we explored tens-of-thousands of compositions for high bandgap perovskites, achieving quasi-Fermi level splitting of 1.35 eV for a 1.75 eV bandgap material. We achieved World-record open circuit voltages from single junction p-i-n devices, 1.24 V from 1.75 eV bandgap material, which is what is preferable for tandems with a PCE of 14.3% using a guanidinium/formanadinium/ cesium alloyed lead iodobromide. We also developed a series of World-record efficiency devices at higher band-gaps based on 2D/3D perovskites using PEA. Developed higher-performance low-bandgap (1.35 eV) perovskite materials and devices. In particular, we developed a 1.35 eV bandgap perovskite of composition MAPb0.5Sn0.5(I0.8Br0.2)3 and showed its superiority to MAPb0.75Sn0.25I3. High efficiency solar cells were fabricated using PEDOT:PSS and doped-ICBA as HTL and ETL, respectively. Short circuit currents of 25.7 mA/cm2 and PCEs of 17.1% were obtained. Developed mechanically stacked 4-terminal CIGS-Perovskite tandems with PCE of 18.8% and monolithic 2-terminal CIGS-Perovskite tandems with PCE of 8.5%. The low efficiency of the monolithic device is a result of the high surface roughness of the solution processed CIGS bottom cells. This is not an intrinsic problem for CIGS-perovskite tandems, but does mean that smooth evaporated or sputtered CIGS films likely need to be used, unless a polishing step is employed. Developed monolithic 2-terminal Perovskite-Perovskite tandems with a stabilized PCE of 18.5%. This was the World-record perovskite-perovskite monolithic tandems for over a year in 2017-2018. Revealed that light is not an essential component of the so-called “light-induced” phase segregation. By using charge injection in the dark and electroluminescence, we showed that the presence of electrons in the conduction band and hole in the valence band is sufficient to drive the nearly ubiquitously observed phase segregation in high bandgap perovskites. Developed a new method to simultaneously measure absolute intensity photoluminescence and photoconductivity and use them to obtain simultaneous in-situ measurement of quasi-Fermi level splitting and diffusion length. This is important since it provides a proxy for device Voc and device Jsc. In addition, 67 papers were published with support from this award that detail many more advances in the field, including numerous publications in high impact journals such as Nature Photonics, Advanced Materials, ACS Energy Letters, and Energy and Environmental Science.

14 SOLAR ENERGY↗

Developing a Macro-scale SiC-cladding Behavior Model Based on Localized Mechanical and Thermal Property Evaluation on Pre- and Post-Irradiation SiC-SiC Composites (Final Report)

Silicon carbide is being investigated for accident tolerant fuel cladding applications due to its good neutronic performance, high temperature strength, exceptional stability under irradiation, and reduced oxidation compared to Zircaloy under accident conditions. The development and investigation of these materials is particularly important in the light of the Fukushima event and subsequent emphasis in DOE on accident tolerant fuel (ATF) concepts. In this work, we propose to develop and improve upon existing small-scale mechanical and thermal characterization methods, including micro-cantilever bend tests and fiber push-out tests, and time-domain thermo-reflectance measurements. These techniques will be applied to evaluate micro-scale properties of SiC-SiC composite constituents (matrix, fibers, interphase). The results will be coupled with meso-scale fiber and void structural information and be used as input to develop a comprehensive, finite element-based model based on constituent properties. The goal of this multi-scale model is to be used to predict anisotropic mechanical and thermal cladding behaviors. The model will be benchmarked against measurements of bulk properties and validated for radiation-damaged materials by utilizing irradiated SiC-SiC composites available from General Atomics. The characterization approach developed under this program will have particular application in the property prediction of reactor irradiated materials, as only small volumes need to be tested, minimizing associated hazards and costs. The micro-scale test methods developed here will be used along with meso-scale structural data to inform a finite element model of the full SiC-based cladding system. This model will capture fabrication and irradiation effects and importantly include for the first-time separate material data for each system component. The incorporation of these micro-scale effects will lead to a more accurate model of SiC-SiC composite behavior, enabling further advancements in the development and design of SiC-based materials for improved fuel cladding performance. The aim of this work is to develop advanced localized material characterization techniques to directly measure mechanical and thermal properties of the individual constituents of SiC-based claddings at the relevant micro-scale. SiC-SiC composites will be evaluated before and after irradiation and these results will be coupled with macro-scale properties and microstructural information in order to provide the input parameters for a comprehensive finite element model, which will be developed in this program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development and Validation of a Conjugate Heat Transfer Model for the Two-Phase CFD Code NEK-2P

A project is underway to develop, verify and validate an advanced two-phase flow modeling capability for the highly-scalable, high-performance CFD code NEK5000. The goal of the project is to develop a new two-phase version of the NEK5000 code, named NEK-2P, to simulate the two-phase flow and heat transfer phenomena that occur in a Boiling Water Reactor (BWR) fuel bundle under various operating conditions. The NEK-2P two-phase flow models follow the approach used for the Extended Boiling Framework (EBF) [2-3] previously developed at Argonne, but include more fundamental physical models of boiling phenomena and advanced numerical algorithms for improved computational accuracy, robustness, and computational speed. The development of the NEK-2P two-phase solver and the implementation of the Extended Boiling Framework two-phase models were initially supported by Argonne National Laboratory (Argonne) through a Laboratory Directed Research and Development (LDRD) project during FY2014-2016. The development and validation of the two-phase models through analyses of selected two-phase boiling flow experiments was supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY2017-2019. This report focuses on the FY2019 development and validation of the Conjugate Heat Transfer (CHT) model for the NEK-2P Two-Phase, Computational Fluid Dynamics (CFD) code. The NEK-2P CHT model calculates the coupled behavior of the fluid and solid domains. In the fluid domain NEK-2P calculates the vapor and liquid phase temperatures, velocities and mass fractions. In the solid domain only the temperatures are calculated. The fluid and solid domains are coupled with a heat flux boundary condition at the fluid-solid interface. The heat flux and the wall temperatures at the fluid-solid interface are updated using the NEK-2P wall heat-flux partitioning model. A wall heat flux boundary condition is also applied to the exterior surface of the solid domain. The CHT model validation was illustrated through the analysis of three of the Becker Critical Heat Flux (CHF) tests. Reasonably good agreement with measured data was obtained in predicting the CHF location and post CHF wall temperature behavior illustrating the ability of the NEK-2P CHT model to simulate the CHF phenomena for a wide range of thermal-hydraulic conditions. Apart from the CHT model development and validation, initial simulations were performed for the Virginia Tech. (VT) 3x3 bare rod bundle experiments including both cold and boiling flow simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

US-India Consortium for Development of Sustainable Advanced Lignocellulosic Biofuel Systems

This multi-institutional project had as it main objectives to develop a fully integrated platform for the production of advanced biofuels, specifically butanol, from sustainably produced switchgrass and biomass sorghum and to develop economic models that could guide the establishment of a crop to fuel value chain. The project was organized into three work packages: (1) WP1 Feedstock Development and Supply. Activities in this WP resulted in the development of improved biomass sorghum cultivars and biomass hybrids that generate high yields of biomass with limited inputs of water, fertilizer and agri-chemicals and that display less recalcitrance to enzymatic saccharification at the biorefinery; the identification of physiological responses and genes associated with sorghum’s tolerance to water logging as the basis for the development of biomass sorghums that can be cultivated on land prone to flooding; the identification of water-logging tolerant switchgrass genotypes among existing germplasm; the identification of management practices that maximize switchgrass biomass yield (fertilizer applications, harvest regimens) on commercial farms on different types of soil in Missouri. (2) WP2 Biorefinery Technologies. This WP included the development of a recombinant E. coli strain able to convert fermentable sugars derived from biomass sorghum and switchgrass to butyrate as a precursor for the advanced biofuel butanol. Butanol is toxic to most microbes, so that yields tend to be low. In contrast, butyrate can be produced in high titer and high yield by several naturally occurring bacteria, but these species are strictly anaerobic, which complicates commercial production. Our strategy involved developing a recombinant strain of E. coli able to produce high yields and high titers of butyrate. The butyrate can then be reduced to butanol via chemical conversion. In addition, a techno-economic analysis of converting sorghum and switchgrass biomass to ethanol was conducted based on data obtained at a pilot biorefinery. These data combined with small-scale butanol production data were used as the basis for a techno-economic analysis of biomass-to-butanol conversion. Furthermore, the biorefinery stillage was evaluated as a source of fertilizer or soil amendment. In contrast to the use of biochar as a soil amendment, stillage resulted in enhanced microbial activity in the soil and release of CO2. Stillage was determined to be a suitable feedstock for biogas production in an anaerobic digester. Biorefinery lignin can be blended with polymers to create novel UV-resistant materials promising for application in outer space, and as a source of organic acids for use in plastics. These applications offer opportunities to create value from the biorefinery residues. (3) WP3. This WP focused on development of economic models that can help define the most successful strategy for implementing biofuel production from bioenergy crops. Southeastern Missouri was determined to be the best location for a bio-butanol facility that processes biomass crops, due to the abundance of feedstock within a small radius of the facility. The most effective transportation method is by rail car. Feedstock availability was considered a more important driver for commercial success than the availability of a butanol market. The average cost of producing switchgrass biomass was calculated to be $65/ton assuming a biomass yield of 8 tons per hectare (the upper end of the yield in the commercial trials in WP2). Lower yields drive up costs, but improved genotypes will conversely reduce costs. Based on farmer surveys, conducting university extension activities was determined to positively influence farmers’ willingness to consider switchgrass. Other factors included experience with pasture land and forest land, and the availability of policies that provide a safety net to the farmers in case of instability in the biofuels market. This instability can be mitigated in part by ensuring adequate biomass supplies through diversification. The project supported the training of 20 graduate students and resulted in 57 peer-reviewed journal articles (with eight additional in review or in progress), eight book chapters and five patents.

09 BIOMASS FUELS↗

Resource for the Development of Biomedical Accelerator Mass Spectrometry (AMS) Final Report

The NIH Research Resource for Biomedical AMS was originally funded at Lawrence Livermore National Laboratory in 1999 to develop and apply the technology of accelerator mass spectrometry (AMS) in broad- based biomedical research. The Resource’s niche is to fill needs for ultra high sensitivity quantitation when isotope-labeled agents are used. The Research Resource’s Technology Research and Development (TR&D) efforts will focus on the needs of the biomedical research community in the context of seven Driving Biomedical Projects (DBPs) that will drive the Center’s technical capabilities through three core TR&Ds. We will expand our present capabilities by developing a fully integrated HPLC AMS to increase our capabilities for metabolic measurements, we will develop methods to understand cellular processes and we will develop and validate methods for the application of AMS in human studies, which is a growing area of demand by collaborators and service users. In addition, we will continue to support new and ongoing collaborative and service projects that require the capabilities of the Resource. The Center will continue to train researchers in the use of the AMS capabilities being developed, and the results of all efforts will be widely disseminated to advance progress in biomedical research. Towards these goals, our specific aims are to:1.) Increase the value and information content of AMS measurements by combining molecular speciation with quantitation of defined macromolecular isolates. Specifically, develop and validate methods for macromolecule labeling, characterization and quantitation.2.) Develop and validate methods and strategies to enable AMS to become more broadly used in human studies. Specifically, demonstrate robust methods for conducting pharmacokinetic/pharmacodynamics studies in humans and model systems.3.) Increase the accessibility of AMS to the Biomedical research community and the throughput of AMS through direct coupling to separatory instruments.4.) Provide high throughput 14C BioAMS analysis for collaborative and service clients.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of Integrated Thermal Fluids Modeling Capability for MSRs

The DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad class of light-water and advanced reactor concepts. The research and development approach under thermal fluids technical area synergistically combines three length and time scales in a hierarchal multi-scale approach. To demonstrate the feasibility and capabilities of a multi-scale thermal fluids capability using these codes, a key joint effort has been pursued to develop an integrated system-and engineering-scale thermal fluids analysis capability with the MOOSE-based codes, through integration of SAM and Pronghorn, both based on the MOOSE framework. This report summarizes the progress in developing an integrated system- and engineering-scale thermal fluids analysis capability based on SAM and Pronghorn for molten salt reactors (MSRs), which gained significant interest in recently years. Two coupling approaches were studied, i.e. separate domain or domain-segregated coupling approach and the domain-overlapping approach. A series of coupled multi-physics models have been developed for a common reference molten salt fast reactor (MSFR) concept, ranging from standalone SAM system model to integrated SAM-Pronghorn-Griffin models. Both the steady state and the transient simulations are performed to the state-of-the-art simulation capabilities of NEAMS software suite in MSFR system applications. This report also covers further development and testing of the gas transport model in SAM for MSR modeling support. The presence of noncondensable gas in MSR systems would have strong impacts on fission gas removal and transport of noble metals throughout the system. Fission products removed through the off-gas system can also impact reactivity and can act as an additional point of heat removal. To ensure that the gas transport model is adequately tested, the supported modeling capabilities and features of SAM were identified, and a suite of tests were developed to test the model for each identified feature. Validation and UQ testing were also performed for the model and demonstrated that the buoyancy term, which was originally developed using non-salt/helium gas experimental data, can capture the experimental gas bubble velocity and diameter to within experimental and code uncertainty. An existing MSRE model was also modified in this work to include the gas transport model and to demonstrate the gas model behavior for realistic conditions of interest.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗