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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↗

Development of a Microchannel High Temperature Recuperator for Fuel Cell Systems

This report summarizes the progress made in development of microchannel recuperators for high temperature fuel cell/turbine hybrid systems for generation of clean power at very high efficiencies. Both Solid Oxide Fuel Cell/Turbine (SOFC/T) and Direct FuelCell/Turbine (DFC/T) systems employ an indirectly heated Turbine Generator to supplement fuel cell generated power. The concept extends the high efficiency of the fuel cell by utilizing the fuel cell’s byproduct heat in a Brayton cycle. Features of the SOFC/T and DFC/T systems include: electrical efficiencies of up to 65% on natural gas, minimal emissions, reduced carbon dioxide release to the environment, simplicity in design, and potential cost competitiveness with existing combined cycle power plants. Project work consisted of candidate material selection from FuelCell Energy (FCE) and Pacific Northwest National Laboratory (PNNL) institutional databases as well as from industrial and academic literature. Candidate materials were then downselected and actual samples were tested under representative environmental conditions resulting in further downselection. A microchannel thermal-mechanical model was developed to calculate overall device cost to be later used in developing a final Tier 1 material candidate list. Specifications and operating conditions were developed for both SOFC/T and DFC/T systems. This development included system conceptualization and progression to process flow diagrams (PFD’s) including all major equipment. Material and energy balances were then developed for the two types of systems which were then used for extensive sensitivity studies that used high temperature recuperator (HTR) design parameters (e.g., operating temperature) as inputs and calculated overall system parameters (e.g., system efficiency). The results of the sensitivity studies determined the final HTR design temperatures, pressure drops, and gas compositions. The results also established operating conditions and specifications for all equipment in the SOFC/T and DFC/T systems. Capital cost and Cost of Electricity (COE) sensitivity analyses have been completed for MW-scale SOFC/T and DFC/T systems. Environmental testing consisted of 1000-hour and 2000-hour dry air oxidation testing on leading candidate materials, used to rank order and, in part, develop a final Tier 1 material candidate list. A thermal-mechanical model was subsequently used to provide material and manufacturing cost estimations for microchannel HTR’s to further refine the Tier 1 candidates. A capital cost and 20-year levelized cost of electricity (COE) was developed for a MW-scale version of the SOFC/T system concept as well as for a MW-scale version of the DFC/T system concept. Test frameworks were established for subsequent long-term materials stability testing, including oxidation resistance and mechanical strength. Mechanical strength testing was then carried out by a third-party test laboratory. Technology demonstration vehicles (TDV’s) were designed and fabricated. Several iterations of TDV’s were fabricated, each improved over the previous build as far as fabrication techniques. Two of three fabricated TDV’s were integrated with the TDV Test Facility for hot-testing at simulated operating conditions. The second of these two was successfully hot-tested for over 1000 hours at simulated temperature and pressure. Post-test leakdown assessment showed negligible leakage at benchtop conditions of 30 psig, a considerable improvement over the previous TDV’s.

30 DIRECT ENERGY CONVERSION↗

USU Alternative and Unconventional Energy Research and Development

The purpose and rationale of this project has been to develop enduring research capabilities at Utah State University (USU) and the Utah State University Research Foundation (USURF) in a number of energy efficient and renewable energy areas including primarily a) algae energy systems, b) solar lighting, c) intuitive buildings, d) electric transportation, 3) unconventional energy environmental monitoring and beneficial reuse technologies (water and CO 2 ), f) wind energy profiling, and g) land use impacts. The long-term goal of this initiative has been to create high-wage jobs in Utah and a platform for sustained faculty and student engagement in energy research. The program’s objective has been to provide a balanced portfolio of R&D conducted by faculty, students, and permanent staff. This objective has been met. While some of the project’s tasks met with more success than others, as with any research project of this scope, overall the research has contributed valuable technical insight and broader understanding in key energy related areas. The algae energy systems research resulted in a highly productive workforce development enterprise as it graduated a large number of well prepared students entering alternative energy development fields and scholarship. Moreover, research in this area has demonstrated both the technological and economic limitations and tremendous potential of algae feedstock-based energy and co-products. Research conducted in electric transportation, specifically in both stationary and dynamic wireless inductive coupling charging technologies, has resulted in impactful advances. The project initiated the annual Conference on Electric Roads and Vehicles (http://www.cervconference.org/), which is growing and attracts more than 100 industry experts and scholars. As a direct result of the research, the USU/USURF spin-out startup, WAVE (Wireless Advanced Vehicle Electrification), continues work in wirelessly charged bus transit systems and is poised to quickly become a multi-million dollar company with clients around the globe. Moreover, USU students and researchers alike are now on the leading edge of the electrified transportation workforce. Finally, the legacy of this DOE investment in electric transportation is continuing at USU with the formation in progress of an industry sponsored research center built around the Electric Roadway and Vehicle (EVR) research facility and test track (http://evr.usu.edu). The research conducted in unconventional energy environmental monitoring and beneficial reuse technologies experienced broad success developing experimental and modeling tools and implementing those tools to better understand environmental impacts of industrial processes used in unconventional energy development in the Utah’s Uintah Basin. Before this project began the USU Uintah Basin branch campus had minimal capability to perform this regionally critical environmental research. This research investment enabled monitoring and modeling equipment and expertise to assess impacts of energy development to all aspects of environmental quality. Laboratory capability for environmental analysis has been developed and engaged along with field testing at multiple locations. Successful campaigns to measure greenhouse gas and hydrocarbon emissions from produced water surface impoundments and leakage from subsurface oil and gas infrastructure were executed. A computer model of meteorological conditions during winter inversion episodes was created, and commercialization efforts are underway for those models. Finally, in the past 24 months, nearly $2 million in non- DOE external funding from state, local, federal and private entities has been awarded to USU Uintah Basin to continue and add to work and capability established by this task. The preceding examples represent a few highlights resulting from the USU Alternative and Unconventional Energy Research and Development project. The following report provides further detail.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of III-Sb Quantum Dot Systems for High Efficiency Intermediate Band Solar Cells

This project aimed to develop solar cells that can help reduce cost per watt. This work focused on developing solar cells that utilize quantum dot (QD) nanomaterials to provide multijunction solar cell efficiency at the cost of single junction solar cell. We focused on a novel concept known as intermediate band solar cells (IBSC) where an additional energy band is inserted in a single solar cell to accommodate sub-bandgap photons absorption which otherwise are lost through transmission. The additional energy band can be achieved by growing QDs within a solar cell p-n junction. Though numerous studies have been conducted to develop such QD systems, very small improvements in solar energy conversion efficiency have been reported. This is mainly due to non-optimal material parameters such as band gap, band offset etc. In this work, we identified and developed a novel QD material system that meets the requirements of IBSC more closely than the current state-of-the-art technology. To achieve these goals, we focused on three important areas of solar cell design: band structure calculations of new materials, efficient device design for high efficiency, and development of new semiconductor materials. In this project, we focused on III-Sb materials as they possess a wide range of energy bandgaps from 0.2 eV to 2eV. Despite the difficulty involved in realizing these materials, we were successfully developed these materials through a systematic approach. Materials studied in this work are AlAsSb (Aluminum Arsenide Antimonide), InAlAs (Indium Aluminum Arsenide) and InAs (Indium Arsenide). InAs was used to develop QD layers within AlAsSb and InAlAs p-n junctions. As the QDs have very small volume, up to 30 QD layers been inserted into the p-n junction to enhance light absorption. These QD multi-stack devices helped in understanding the challenges associated with the development of quantum dot solar cells. The results from this work show that the quantum dot solar cells indeed improve the efficiency via sub-bandgap photon absorption but much lower than the expected theoretical efficiencies. Yet, these devices serve as a proof of concept and the results provide vital information for future IBSC work. With further understanding of the operation of intermediate band solar cells and the identification of less expensive materials can substantially improve the solar cell efficiency and drastically cut the cell cost thereby reducing the dollar/watt cost.

14 SOLAR ENERGY↗

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↗

Non-Technical Barriers to Geothermal Development in California and Nevada [Slides]

This presentation presents the findings of our study, including an analysis of federal, state, and local geothermal regulatory and permitting processes, case studies analyzing site-specific attributes that may impact project development at four selected geothermal project sites, an analysis of cost and timeline implications for geothermal project development, and the results of a qualitative study focused on inter-agency coordination and collaboration efforts between federal, state, and/or local agencies for geothermal projects located in California and Nevada. Our analysis found that development timelines may be impacted by multiple federal and state environmental review processes and duplicative permitting requirements as well as coordination efforts between numerous federal, state, and local agencies involved in issuing authorizations and permits necessary for project development. In addition, projects in California and Nevada may face site-specific environmental challenges due to the presence of sensitive resources (e.g., biological species and species habitat, cultural resources) that may result in project construction delays. Our study results also indicate that protracted geothermal development timelines caused by delays in acquiring necessary permits and environmental reviews may result in loss of generated electricity revenue and additional financing costs, which may increase economic uncertainty associated with project development. Through our qualitative analysis, we found that utilization of best practices, including tiering to existing environmental review documents and developing memoranda of understanding, which clearly delineate agency roles and responsibilities may reduce overall project timelines, costs, and uncertainties associated with geothermal project development in California and Nevada.

15 GEOTHERMAL ENERGY↗

The Impacts of Developing a Port Network for Floating Offshore Wind Energy on the West Coast of the United States

Floating offshore wind is a pre-commercial industry with the potential for significant market growth on the U.S. West Coast in the near future; however, significant investment in port infrastructure will be required to enable the industry to progress from demonstration projects to efficient and cost effective commercial deployment. Developing a system of ports that can enable commercial-scale floating wind development on the West Coast of the United States will require significant levels of funding and coordination between governments, industry, ports, and local communities. A critical first step to strategically planning these resources is understanding the number of ports (and associated investment) that would be required to support different phases of offshore wind projects, including manufacturing, installation, and operation. But simply tallying up these costs is not sufficient to understand how a robust network of ports could impact local communities, the environment, workforce development, the offshore wind industry, and the West Coast region as a whole. In this report, the authors present analyses and perspectives related to port development in California, Oregon, and Washington. We describe the requirements for floating offshore wind ports that conduct manufacturing, installation, and/or service activities, and estimate the investment and time frames required to construct these ports at suitable locations in West Coast states. We develop indicators for the vulnerability and workforce accessibility of coastal communities and consider the potential risks and benefits associated with port development in these locations. We model how the proximity of an offshore wind project to installation and operations ports can impact the levelized cost of energy of the project, and then consider how these costs could be affected by local or foreign supply chains. We build upon these analyses to develop scenarios with increasing levels of offshore wind deployment and port assets on the West Coast and show how these ports could enable deployment goals to be achieved. Finally, we draw upon outreach with key floating wind stakeholders to summarize five key challenges that will need to be overcome to develop a comprehensive port network, and present potential approaches that could help to address these obstacles.

17 WIND ENERGY↗

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Secure Power Systems Professional Phase III Final Report: Recruiting, Selecting and Developing Secure Power Systems Professionals

With significant numbers of power system experts retiring and a continuing trend of increasing complexity in modern power systems, there is a need throughout the power industry for cybersecurity awareness and competence in tasks that previously had no cyber components. To address these challenges, the U.S. Department of Energy established the Secure Power Systems Professional (SPSP) project to develop resources for job definition and competency analysis along with tools to guide assessment and curriculum design and to help identify and develop required knowledge, skills, and abilities in technical and operational power systems cybersecurity. The major accomplishments in Phase III of the project, which were built upon foundations laid in the first two phases, were (a) development and fielding of a Recruitment Guide for Human Resources and Hiring Managers and a Guide to Developing SPSPs; (b) development of psychometrically validated job profiles for identified SPSP job roles; (c) development of behavioral interview guidelines that list competencies necessary to perform each job role; and (d) development of guidelines that aid in evaluating individual and team performance and that inform strategic planning for organizations in selection, development and retention of SPSP professionals. The outcomes of the project can be immediately applied by human resources professionals, recruiters and hiring managers to assist in the recruitment, selection, and training of SPSPs, as well as to identify needed skills to grow existing employees into SPSPs.

97 MATHEMATICS AND COMPUTING↗

Development of Low-Cost, High-Performance, Easy-To-Apply, Non-Flammable, Inorganic Phase Change Material (PCM) Technology (Project Final Report)

This report describes a 45-months long research program focused on the development of novel, easy-to-apply, non-flammable, and high-performance inorganic phase change materials (PCMs) for building and industrial applications. The University of Massachusetts Lowell (UML) formed a world-class team consisting of researchers form InsolCorp (only N. American manufacturer of inorganic PCM systems for building applications), and a group of industrial advisors, to develop a universal/multipurpose, simple-to-manufacture and cost-effective PCM technology. The project team expects that the results of this work will spur in the future the adoption of thermal storage materials – a key building energy saving technology as identified by DOE BTO – for a variety of building envelope applications. The main goal of this project was to demonstrate a suite of low-cost, multipurpose, and durable inorganic PCM formulations with phase transition temperatures encompassing typical building applications (between +5 o C and +55 o C). The first objective was to design, fabricate, and experimentally validate a performance of inexpensive, durable, highly efficient, non-flammable, and easy to manufacture PCMs. To allow a variety of building applications, the project team focused on formulations that exhibit repeatable phase transitions between +5 o C and +55 o C. To follow the DOE BTO cost efficiency target without compromising thermal performance, our work was based on inorganic compounds (mostly salt hydrates) and their blends, which represent a fraction of the cost of most of organic PCMs with about twice as high density as well as significantly higher thermal conductivity and phase change enthalpy. The second objective was to develop easy-to-manufacture and -install packaging/encapsulation designs that are 1) a superior barrier to current state-of-the-art macro-packaging, which significantly reduces the risk of loss of hydration water and PCM leak, and 2) optimal in enhancing the heat exchange rates with the surroundings and within the PCM core to ensure complete charging/discharging of the entire PCM within the product. Finally, the project’s intend was to scale-up the fabrication process to demonstrate installation on system-scale applications, and to validate the performance under field conditions. This work aimed at developing low-cost, high-energy storage, and reliable latent heat storage technology for building applications. This development was realized by formulating and integrating the following two technology components: 1) inorganic salt hydrate based PCMs that have high latent enthalpies and are low-cost and durable, and 2) PCM encapsulation (packaging) technology that maximizes PCM concentration and enhances heat transport characteristics in the product and with the external environment/materials. High thermal storage capacity, low cost and fire resistance are key to the building market entry for PCM technology. Therefore, the project’s focus was on salt-hydrate-based formulations which satisfy all these criteria. Packaging and/or encapsulation of PCM is a key processing step. The project team recognized that a low-cost and simple-to-manufacture salt hydrate-based PCM technology holds the best chance to be successful in the building construction market, a market which is traditionally extremely sensitive to cost and where commodity thermal insulations are the benchmark for envelope-related energy saving measures. That is why, in this project, the main intention was to minimize the production cost and maximize the product energy storage density without sacrificing the PCM performance. It was achieved through: 1. Minimizing the non-PCM components (plastics, additives, packaging/encapsulation materials, etc.) because they are significantly more expensive than salt hydrates, 2. Using highly thermally conductive and lightweight PCM carrier (packaging material) to facilitate more complete phase cycling, and 3. Optimizing the thickness and minimizing air spaces in product design (such as in pouched PCM). For this purpose, our approach was to enable an easy system design, including selection of the PCM operating temperatures, optimizing the necessary heat storage capacity (by stacking together several layers of PCM products), and if needed, a synchronized usage of PCM products of different temperatures. A specially designed, robust, highly thermally conducting and highly impermeable packaging (to retain salt hydrate water during phase transition cycles) was designed and tested to increase the overall system thermal performance and durability. All PCM products developed during this project were tested in both lab scale and in full scale field conditions. It is expected that, after further developments and commercialization, the developed PCM technologies may be also applied in space conditioning, energy storage technologies, and heat transfer applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗