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DOE OSTI2022

Emissions mitigation technology for advanced water-lean solvent-based CO 2 capture processes

This technical final report submitted to DOE/NETL presents all the research activities performed during the entirety of DE-FE0031660 project-Emissions Mitigation Technology for Advanced Water-Lean Solvent-Based CO 2 Capture Processes which spans from October 2018 through March 2022. RTI International has been conducting studies from fundamental and operational aspects to reduce the overall amine emissions from the advanced Water-Lean Solvent (WLS) systems, specifically RTI’s Non-Aqueous Solvent (NAS). This technical final report will highlight the key findings from project which align closely to the project objectives which are: Identify the contribution of vapor loss, entrainment, and aerosols to the overall emissions of water-lean systems; Determine the significance of CO 2 capture system operating parameters to the amine emissions; Develop an emissions model based on critical operating parameters; Evaluate the effectiveness of emissions mitigation devices to reduce the amine emissions to <1 ppm under flue coal-fired flue gas; and, Determine the contribution of the ECTs to the overall CO 2 capture cost. The following are the key findings based on numerous tests using both lab-scale setups and parametric testing performed at RTI’s Bench-scale Gas Absorption System (BsGAS). During the BP1, the aerosol generation system and monitoring equipment were installed at BsGAS to produce and determine the aerosol characteristics during the NAS CO 2 capture process. The aerosol produced by this setup produced aerosols with the peak diameter and concentration of 50 micron and 1.2E10 7 cm -3 , respectively. These particle sizes and concentrations are matched to those observed in the actual coal-fired power plant flue gases and expected to be found at the absorber inlet of the CO 2 capture system. Over 1,300 hours of parametric testing have been conducted to evaluate the impact of the aerosols and operating conditions during the CO 2 capture with NAS on the overall amine emissions in the treated flue gas. At the worse condition tested, the presence of the aerosols in the flue gas could increase the overall emissions by 10X compared to the baseline emissions from NAS’s vapor pressure. CO 2 capture rate was found to be a main factor impacting the overall emissions as well as aerosol size and concentrations in the absorber off-gas. The higher CO 2 capture rate, the higher amine emissions in the treated gas. The temperature difference between the temperature bulge seen in the absorber and the water wash temperature also impacts the particle growth where the larger the temperature difference, the more amine emissions from aerosols in the treated gas. The majority of the aerosols did not grow substantially in the system, and the particle concentrations remained nearly constant between the absorber inlet and wash outlet. Only a small portion of the particles were found to grow significantly. The high efficiency demister with mesh size of 5-10 micron can be installed to remove a portion of the aerosols from the gas stream leaving the water wash. Overall, these results from parametric testing have established the emission baseline and validate our assumption on the need of emission control technologies (ECT) in order to minimize the emissions from the baseline NAS CO 2 capture process. Over 2,000 of BsGAS operating hours was used to investigate a handful of process improvements which led to a selection of the vital few changes that effectively control the amine emissions. These process improvements are lime-coated-filters for absorber gas inlet, advanced demister at the top of the absorber, a second water wash with amine recovery unit were designed, installed, and tested at BsGAS at the end of BP1. The result showed that the NAS CO 2 capture process with these additional emission control devices could lower the amine emission in the treated gas to about 1 ppm using a simulated coal-fire flue gas stream. The main contributor in lowering the amine emission came from the second water wash with amine recovery unit where the amine concentration in the scrubbing water was kept below 2 wt% through a continuous amine removal via an adsorbent bed, resulting in a low amine vapor pressure. The adsorbent bed was regenerated via a direct steam regeneration and the recover amine was returned to the absorber to minimize wastewater and makeup amine. A flue gas generation system was designed and installed during the first half of BP2 to support the emission testing using a real coal-derived flue gas. The system is capable of generating both coal- and natural gas- derived flue gases with the composition of the gaseous species highly resemble to that of the power plant flue gases. The particulates detected in the coal-derived flue gas showed the mean diameter of 1 micron. The CO 2 capture operating was then proceed using the real coal-derived flue gas where the amine emission was controlled to be about 0-3 ppm for the total run time of about 200 hours. Similar testing was conducted with natural gas-derived flue gas and the result showed a highly amine emission of 30 ppm under the total run time of 200 hours. The Principal Component Analysis (PCA) and the Partial Least Squares Projection to Latent Structures (PLS) techniques were applied to the parametric testing data to derive a multivariate statistical model. The model was validated and trained with half of the data collected, and the predictive ability of the model was evaluated using the remaining half of the data. The resulting empirical model was capable of predicting the overall emissions from the NAS process without the ECTs with ±15% accuracy (average absolute deviation, AAD) in BP1. As more emission data were obtained under the real coal-flue gas in the BP2, the model incorporated these new set of data to reflect the final process configuration, operating parameters, and amine emission. This results in the updated empirical model predicting the amine emission from the NAS CO 2 capture process with 84% goodness-of-fit (R 2 ), 85% predictability (Q 2 ), and 15% AAD. The study evaluates the use of RTI’s Non-Aqueous Solvent technology for 90% CO 2 capture from a net 650 MWe pulverized coal power plant, downstream of the flue-gas desulfurization unit. The captured CO 2 has a purity of > 95% CO 2 , and is dried, compressed to 15.3 MPa (2,215 psia), ready for sequestration. The analysis uses Case B12B from the DOE Baseline study on Bituminous Coal, Revision 4 where the Cansolv CO 2 capture plant is replaced by the RTI CO 2 Capture plant. The CO 2 capture plant has been sized to capture >90% CO 2 from flue gas derived from a net 650 MWe supercritical pulverized coal power plant. The CO 2 capture plant is equipped with emission control technologies that limits the amine emissions to < 1 ppm. Two different cases were evaluated for the technoeconomic study. The key difference between the two cases is the regenerator pressure. In Case 1, the regenerator operates at 0.195 MPa (28.3 psia), whereas in Case 2, the regenerator pressure is 0.44 MPa (64 psia) thus removing the need for the first stage of compression of the eight-stage compression train. Results from the TEA are compared against the DOE reference cases for SCPC plant with and without CO 2 Capture (Case B12A and Case B12B of the DOE Baseline study, respectively). Case 2 with CO 2 regeneration at higher pressure results in the lower cost of CO 2 capture. The total capital cost of the capture process has been estimated using 2018 dollars in Aspen Process Economic Analyzer and was estimated to be $579 MM. The capture plant operation leads to a total parasitic power loss rate of 96 MWe, resulting in a decrease in pulverized coal power plant efficiency of 7.8% points. The resulting cost of electric power increases from 64.4 mills/kWh, for no capture, to 97.5 mills/kWh, with 90% capture, an increase of 51% in the COE. The cost of capturing 90% CO 2 was estimated to be $38.2/tonne-CO 2 , and meets the DOE target of $40/t-CO 2 . Emission control technologies (ECT) investigated in this project includes a second water wash with use of activated carbon beds for removal of amine from the wash water prior to recirculation in the water wash. These ECT allow operation of the CO 2 capture plant with < 1 ppm amine emissions with the treated flue gas and contributes to $2.4/t-CO 2 captured. Amine emissions derived from thermal and oxidative degradations were investigated under this project along with the emissions derived from aerosols for the NAS system. The thermally degraded of the lean NAS showed less than 4% decreased of the original total amine content in the NAS at 150 °C while the result obtained at 120 °C showed no drop in total amine content, suggesting that thermal degradation of the NAS is minimal. These results also suggested that the thermally degraded species are not likely formed and contributed to the emissions due to the low regeneration temperature of the NAS at 90-105 °C. The oxidative degradation, on the other hand, could become problematic as some of these oxidative degraded species were observed during the NAS-5 testing at National Carbon Capture Center (NCCC) and SINTEF in our previous project. The rapid screening of selected inhibitors suggested that oxidative degradation of NAS can be suppressed using thiol containing compounds in amounts of at least 1 mol%. The detailed mechanistic degradation pathway was conceived for a specific amine used in NAS formulation during BP2. he reduction of the nitrosamines caused by the NO x present in the flue gas was also examined. The study suggested that the thermo-chemical treatment of the NAS solvent would be a more effective and economically viable compared to removing NO x at the DCC.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Design-Space Data: Informing Common Design Decisions with Pre-Simulated Data

Design Space Exploration (DSE) analysis techniques represent a data-centric approach to integrating performance analysis in early design phases when there is the greatest potential to cheaply improve the energy efficiency of a building. We focus on a novel extension of DSE called Universal Design Space Exploration (UDSE), which leverages massive databases of pre-simulated analysis that represent all possible outcomes of common analysis workflows. These databases, called Design Spaces, become “universal” when a single pre-simulated design space can be re-applied to future unknown projects. Unlike current simulation methods, which require a design to exist before it can be analyzed and often take minutes or hours to simulate, UDSE leverages pre-simulation to deliver rapid and relevant insight as new designs are conceptualized. The data underpinning UDSE enables advanced statistical and Artificial Intelligence methods, allowing UDSE to deliver a greater understanding of the larger problem being explored, rather than simply delivering analysis of several pre-conceived design options. We believe that UDSE can provide instantaneous, relevant analysis for all building design projects at negligible cost. This paper has two main goals, to develop a relevant Universal Design Space that showcases the potential of UDSE and to release this data freely to industry and academia; thereby lowering the barrier to entry to digital literacy in statistics, ML and AI within the architecture, engineering, construction (AEC) industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

NUBOW-3D Demonstration on LFR: Final CRADA Report

The NUBOW-3D software was developed to assist in designing a core restraint system for sodium-cooled fast spectrum reactors. Originally conceived during the FFTF design activities, the United States has been a proponent of limited free bow reactor design ever since to improve safety performance. In fast spectrum reactors, successful safety performance during reactor transients requires favorable reactivity feedback that leads to safe power stabilization or even natural system shutdown. In fast spectrum reactors, one key mechanism that designers use to improve the performance is to make thermal expansion inject negative feedback into the reactor system. While most fast reactor systems generally have a negative reactivity response to geometric expansion, the NUBOW-3D software allows the designers to better explore the impact on reactivity and optimize the system to maximize its impact.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

The Dual-Axis Radiographic Hydrodynamic Test Facility Capability Expansion (DCX) Strategy

The Dual-Axis Radiographic Hydrodynamic Test (DARHT) facility is a vital and important part of the Nation’s nuclear security enterprise. With more than two decades of operations, DARHT has a storied history. Conceived in the 1970s, constructed in the 1990s, and operational since 2000, DARHT has advanced from open-air hydrodynamic experiments (hydros) to foam-confined hydros, to vessel-confined hydros, and in 2022, the 75th hydro was successfully completed. Radiography has advanced from a single-axis, single-pulse system to a dual-axis, multi-pulse capability to variable fields of view (VFV) on both accelerators. The culmination of these experiences, accomplishments, and advancements has brought us to a very important question: What do the next two decades at DARHT look like? The world is not the same place it was in the 1990s when construction at DARHT was in progress. Evolving threats, an expanding mission, and technology changes necessitate adaptation. To adapt, the aging facility, accelerators, vessels, and detector systems require improvements to ensure DARHT remains the Nation’s hydrodynamic data foundation for stockpile certification, safety, surety, and global security threats.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2020

FETS-VFFA Cell using Contour-Based Magnets

A pure-conductor winding arrangement has been found that approximates the optics of the design given in (Figure 1). The tunes are not the same but are reasonably flat and exist through the entire 3–12 MeV energy range, so could conceivably be fine-tuned using the vertical winding density function in the next section. The lattice consists of two magnets: a reverse bending Bd magnet followed by a normal bending Bf magnet. These magnets are both sectors whose midpoints are displaced with respect to the midpoints of the sides of a 20-sided polygon with side length 1.25 m. The ring is said to have 10 cells (2 polygon sides per cell) that are 2.5 m long. The displacements are 17 cm inwards for Bd and 17 cm outwards for Bf.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

The Dual-Axis Radiographic Hydrodynamic Test Facility Capability eXpansion (DCX) Strategy

The Dual-Axis Radiographic Hydrodynamic Test (DARHT) facility is a vital and important part of the Nation’s nuclear security enterprise. The Department of Energy/National Nuclear Security Administration (DOE/ NNSA) Stockpile Stewardship Management Plan (SSMP) identifies DARHT as a weapons mission critical facility along with the need to modernize DARHT to support weapons modernization efforts. With more than two decades of operations, DARHT has a storied history. Conceived in the 1970s, constructed in the 1990s, and operational since 2000, DARHT has advanced from open-air hydrodynamic experiments (hydros) to foam-confined hydros, to vessel-confined hydros, and in 2022, the 75 th hydro was successfully completed. Radiography has advanced from a single-axis, single-pulse system to a dual-axis, multi-pulse capability to variable fields of view (VFV) on both accelerators. The culmination of these experiences, accomplishments, and advancements has brought us to a very important question: What do the next two decades at DARHT look like? The world is not the same place it was in the 1990s when construction at DARHT was in progress. Evolving threats, an expanding mission, and technology changes necessitate adaptation. The 2018 Nuclear Posture Review (NPR) states that the nuclear weapons infrastructure has suffered the effects of age and underfunding with no margin for further delay in recapitalizing the physical infrastructure. To adapt, the aging facility, accelerators, vessels, and detector systems require improvements to ensure DARHT remains the Nation’s hydrodynamic data foundation for stockpile certification, safety, surety, and global security threats.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2022

Near-Term Reliability and Resilience (NTRR) (Final Report)

The Near-Term Reliability and Resiliency (NTRR) was awarded in December 2020 as an inter-lab project to examine the reliability and resilience of the electricity grid and natural gas transportation availability. The project builds on studies conducted by The North American Electric Reliability Corporation (NERC), the U.S. Department of Energy (DOE), and other non-governmental research and operational focused on reliability and resilience analyses challenges. The research was conceived to address near-term scenarios (within 10 years), when many local and regional policy transitions could begin to impact grid reliability, resilience, and supporting infrastructure availability. To integrate the natural gas interdependency, the team began with the generating capacity and demand projections from the 2020 NERC Long-Term Reliability Assessment and the Bulk Electric System (BES) transmission topologies defined in the Western Electricity Coordinating Council (WECC) Anchor Data Set, Eastern Interconnection Reliability Assessment Group Multi-Regional Modeling Working Group (ERAG/MMWG) Data Set, the team calculated baseline regional power sector gas demands from present electricity delivery year through the end of delivery year 2030/31 by applying security constrained economic dispatch. This demand was compiled along with demand projections for regional residential, commercial, and industrial natural gas demands from the most recent Energy Information Administration (EIA) Annual Energy Outlook Reference Case into Deloitte’s MarketBuilder® North American Gas Model. Through the application of these demands, MarketBuilder® was projected the topology of natural gas flows in the natural gas pipeline network across the interconnected North American system along with regional natural gas prices that may be seen by market participants in future years Additionally, contingencies and sensitivities focused on the built models of the Eastern Interconnection (EI) and Western Interconnection (WI). They address challenges from the following with the outcomes being an identification of performance under the extreme conditions and an identification of potential grid weaknesses that should be addressed to mitigate the reduced performance and improve the resilience and reliability of the specific regions as well as the National Grid: • Weather events including extreme heat, extreme cold, high wind, no wind, wind and solar forecasting errors, and wildfires. • Gas availability, factoring in supply disruption (contractual and physical), seasonal availability constraints, and infrastructure limitations; and • Transmission availability and congestion.

03 NATURAL GAS↗
DOE OSTI2023

AGR-5/6/7 Irradiation Disassembly and Metrology First Look

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program was established to perform research and development on tristructural isotropic (TRISO)-coated particle fuel to support deployment of high-temperature gas-cooled reactors (HTGRs), which are graphite-moderated nuclear reactors cooled with helium. This work continues as part of the Advanced Reactor Technologies (ART) TRISO Fuel Program. The overarching program goal is to provide a baseline fuel qualification data set to support licensing, deployment, and operation of HTGRs in the United States. To achieve these goals, the program includes fuel fabrication, irradiations of TRISO fuels and high-temperature materials (e.g., graphite), safety testing and post-irradiation examination (PIE), fuel performance modeling, and fission product transport and source term determination. The ART AGR program has conducted four distinct fuel irradiation experiments in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The first of these irradiation tests, designated AGR-1, began in ATR in December of 2006 and ended in November 2009. This experiment was primarily to act as a shakedown test of the multi-capsule test train design and to provide early data on fuel performance that would be used in fuel fabrication process development. AGR-1 fuel kernels were produced on an engineering scale, but the TRISO coatings and cylindrical fuel compacts were fabricated on a laboratory scale. The AGR-1 PIE was completed and the final report was published in 2015. The second irradiation test, AGR-2, started in ATR in June 2010 and ended in October 2013. The AGR-2 irradiation test was designed to provide fuel performance data for coated particles fabricated on an engineering-scale pilot line using a coater with an internal chamber diameter of 150 mm (6 in.). The final PIE report was published in 2021. AGR-3/4, a single irradiation that combined what were originally conceived as the third and fourth tests, was to support the refinement of fission product transport models and to assess the effects of sweep gas impurities on fuel performance and fission product transport. PIE of the AGR-3/4 experiment is still in progress as of this writing. The subject of this report is AGR-5/6/7, the final qualification test of AGR TRISO fuel made entirely at the engineering scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Nuclear Criticality Experiments Research Center Futures: A Report of a Workshop held September 6-9, 2022, Los Alamos, NM, November, 2022

Experiments and training with critical assemblies and fissionable material (at or near the critical state) that explore reactivity phenomena are central to a number of national security challenges. From fission energy to nuclear weapons to a broad suite of scientific challenges, it is clear that additional capacity and capability are needed. The National Criticality Experiments Research Center (NCERC) marked 10 years of operations in 2021. This anniversary was an opportune time to celebrate our successes and progress, and to evaluate the remaining and emergent challenges. Against this backdrop, a workshop of approximately 140 national and international leaders in nuclear research was convened in Los Alamos, New Mexico to explore “NCERC Futures.” Therefore, the present workshop focused specifically on needed capabilities and tools to meet the research challenges in eight topical mission areas served by NCERC. As each Topical Group summarized their discussions in the out brief, it was recognized that key challenges could be met through enabling infrastructure investments and new critical assemblies. Enabling infrastructure includes staffing, additional space/buildings, developing an agile bounding safety basis, the ability to keep pace with technological advances in detectors and data acquisition systems (allowing use of those with Bluetooth™ and similar technologies), an expanded set of materials options (especially plutonium), a “Plug and Play” design and implementation mindset, and a facility that enabled free-field measurements. The new critical assemblies that were identified as having the most impact were a bare plutonium (Pu) Critical Assembly, a Horizontal Split Table (HST), a Super Comet, and a Uranium Solution Burst Assembly. NECRC is a unique, one-of-a-kind facility in the United States. If all the improvements were to be made, NCERC would enable the United States and its partners to address many important research questions related to criticality. These include but are not limited to: (1) Covering the entire neutron energy spectrum for both highly enriched uranium (HEU) and Pu in configurations for virtually all conceivable applications; (2) Performing multi-physics solution experiments and irradiations with a Uranium Solution Burst Assembly, which more closely resembles actual criticality accidents; (3) Conducting free-field experiments to make basic fission physics measurements and much cleaner benchmarks with various experimental observables; and (4) Providing more training classes and more experiments annually at greater cost efficiency enabled by additional buildings and machines and an agile, bounding, risk-balanced Safety Basis. In the end, workshop attendees enthusiastically concluded that NCERC Futures are bright and the workshop helped to identify a roadmap of capability gaps that need to be addressed. This report documents the results of those efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Next-Generation Modular Flexible Low-Cost SiC-based High-Frequency-Link Transformer (Final Technical Report)

This project, led by the small business NextWatt LLC, led to the design and development of a novel high-frequency-link (HFL) transformer that yields reduce number of semiconductor devices compared to conventional solid-state transformers (SSTs). The HFL transformer is based on SiC device technology and nanocrystalline-core-based magnetics techniology. The control actuation of the SiC devices are algorithmically implemented in digital signal processor (DSP) platform. The overall HFL transformer technology is conceived and developed using a modular approach. During the course of the project the novel technology and its experimental performances at the module, multi-phase, and cascaded multi-phase levels have been demonstrated to the sponsor U.S. Department of Energy (DOE).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Development and implementation of an in situ high-resolution isotopic microscope for measuring metabolic interactions in soil mesocosms (Final Report)

Many of our planet’s ecosystems rely on the activities of soil microbial communities. These microbes have significant and wide-ranging effects: they metabolize carbon and other nutrients, interact with plants and fungi, and perform other processes important to soil health. However, our ability to directly observe the enzymatic and metabolic activities of microbes within soil is currently limited, not only by the complexity of soil microbial communities themselves, but also by the lack of experimental tools to study them and their molecular interactions in situ. These challenges hinder our understanding of the life-sustaining processes of biomass decomposition and the manner in which it contributes to the movement of freed carbon within soil ecosystems. Here we aimed to develop a novel ultrahigh-resolution isotopic microscope that combines complementary imaging modalities to gain insights into metabolic cycling in soil. This final report covers both the portion of this work that was initially completed at the University of North Carolina at Chapel Hill from 2018 to 2019 (as award DE-SC0019012) and then from 2020 to 2022 (2023 in NCE) at the University of Massachusetts Chan Medical School. This goal was to build an integrated platform consisting of fluorescence microscopy, Raman microspectroscopy, and nanospray desorption electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (nanoDESI-FTICR-MS) to directly investigate microbial activities and molecular transformations occurring in soil by exploiting the use of both fluorescent labels and stable isotope probing. Specifically, our instrument was conceived as integrating: (A) fluorescence detection to localize soil microbes, identify bacteria taking up polysaccharides, and monitor gene expression of enzymes involved in decomposition; (B) Raman microspectroscopy to determine which microbes incorporate decomposition products into their biomass, as well as which decomposers are metabolically active; and (C) nanoDESI-FTICR-MS imaging to spatially probe, in real-time, the metabolites in the surrounding area, which we expect will reveal the distributions of the products of the enzymatic breakdown of polysaccharides, as well as specialized metabolites acting as cell-cell signals between decomposers. To enable these measurements, we exploited fluorescence-based probes to map the microbes that are enzymatically active (per A) and utilized stable isotope-labeled substrates to visualize both the microbial and molecular fate of decomposed biomass (B and C, respectively). To accomplish our goal, we combined the expertise of a multidisciplinary group of scientists to pursue the construction of this microscope and to investigate scientific questions that would be facilitated by such a capability. We aimed to employ this spatially informative, high-resolution isotopic microscope to visualize the critical steps of biomass degradation and the molecular fate of other environmentally relevant substrates within soil mesocosms. Accordingly, this technology will enhance our understanding of the microbial and metabolic interactions occurring within soil communities that are relevant to carbon degradation and other soil processes. The instrument has been developed and housed at EMSL, where it will be available to the entire EMSL User Base, enabling a variety of related DOE-relevant systems to be interrogated in the future by diverse scientific research groups.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats

The LDRD ER “Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats” was conceived to address a need for rapid, scalable, evaluation of computationally designed therapeutic or prophylactic antibodies and vaccine antigens, two important classes of protein medical countermeasure (MCM). This was done in complement to a computationally driven LDRD 20ERD032 “Active Learning for Rapid Design of Vaccines and Antibodies.” Natural antibodies and antigens are often insufficiently broad or robust across different pathogens and their variants. Leveraging a collaboration of simulation driven machine learning, structural expertise, and high-throughput characterization of candidate antibodies, we successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro. Our antibody design work reached its most important stage in rapid response to the emergence of the Omicron variant of concern (VOC) in late 2021. In a matter of weeks, we computationally designed derivative antibodies of COV2-2130, one of two antibodies from Vanderbilt that form the basis of the AstraZeneca Evusheld prophylactic drug product. This drug product suffers a serious loss of efficacy against Omicron BA.1 and BA.1.1, the first Omicron strains. Our designs were successful, including a pair of designs which provide potent neutralization of not only Omicron BA.1 and BA.1.1, but also the earlier Delta variant, and subsequent Omicron strains including BA.2, BA.4, BA.5, and BA.2.75, demonstrating that our multi-target design process can, by its nature, produce robust antibody designs that strictly improve over the parental antibody. These results, recognized by a 2022 Director’s Science and Technology award, have enabled the follow-on GUIDE program, to commence in FY23.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

ESnet Requirements Review Program Through the IRI Lens: A Meta-Analysis of Workflow Patterns Across DOE Office of Science Programs (Final Report)

The Department of Energy (DOE) ensures America’s security and prosperity by addressing its energy, environmental, and nuclear challenges through transformative science and technology solutions. The DOE’s Office of Science (SC) delivers groundbreaking scientific discoveries and major scientific tools that transform our understanding of nature and advance the energy, economic, and national security of the United States. The SC’s programs advance DOE mission science across a wide range of disciplines and have developed the research infrastructure needed to remain at the forefront of scientific discovery. The DOE SC’s world-class research infrastructure — exemplified by the 28 SC scientific user facilities — provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. A hallmark of many facilities is the large population of students, postdoctoral researchers, and early-career scientists who contribute as full-fledged users. These facility staff and users collaborate over years to devise new approaches to utilizing the user facility’s core capabilities. The history of the SC user facilities has many examples of wildly inventive researchers challenging operational orthodoxy to pioneer new vistas of discovery; for example, the use of the synchrotron X-ray light sources for study of proteins and other large biological molecules. This continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high performance data, networking, and computing solutions. The DOE SC’s three HPC user facilities and the Energy Sciences Network (ESnet) high-performance research network serve all of the SC’s programs as well as the global research community. Argonne Leadership Computing Facility (ALCF), the National Energy Research Scientific Computing Center (NERSC), and Oak Ridge Leadership Computing Facility (OLCF) conceive, build, and provide access to a range of supercomputing, advanced computing, and large-scale data-infrastructure platforms, while ESnet interconnects DOE SC research infrastructure and enables seamless exchange of scientific data. All four facilities operate testbeds to expand the frontiers of computing and networking research. Together, the ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements reviews (RRs) methodology. In recent years, the research communities around the SC user facilities have begun experimenting with and demanding solutions integrated with HPC and data infrastructure. This rise of integrated-science approaches is documented in many community and high-level government reports. At the dawn of the era of exascale science and the acceleration of artificial intelligence (AI) innovation, there is a broad need for integrated computational, data, and networking solutions. In response to these drivers, DOE has developed a vision for an Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation.

42 ENGINEERING↗
DOE OSTI2023

Digitalization Guiding Principles and Method for Nuclear Industry Work Processes

The commercial U.S. light-water reactor fleet has been operating at historical efficiency, reliability, and safety over the last decade. Nuclear power has the highest capacity factor of any other power generation technology while also serving as the largest baseload source for carbon-free energy. Despite this remarkable achievement, continued operations for many plants are threatened due to fierce electricity market competition and rising operations and maintenance costs of which continued maintenance of obsolete analog equipment is a contributor. The digital age and associated technologies are where the future lies in process control, and nuclear has yet to take full advantage of the capabilities offered therein. The Light Water Reactor Sustainability Program (LWRS) at Idaho National Laboratory (INL), sponsored by the Department of Energy, has a mission to help the light-water reactor fleet manage its foundational capabilities to continue providing safe and reliable carbon-free power. LWRS helps support that mission by providing scientific, technology-based solutions for advanced concepts of operations with a more viable business model that will allow the fleet to continue to operate at peak levels through extended plant operation. The LWRS Digitalization Project at INL seeks to leverage digital technologies to synthesize and transform work processes. We provide a state-of-the-art analysis of digitalized work processes in nuclear power and investigate ways in which researchers at INL and the nuclear industry can work together to identify what data to access, how to access it, what to do with the data, and most importantly, how to use the insights for decision-making across all levels within the business. Borne from these considerations, we present four guiding principles for digitalization: develop a coherent digitalization plan, apply human factors engineering, establish data governance, and anticipate unintended consequences. Together, these principles form a method that plants can use to effectively to digitalize nuclear industry work processes. Our guiding principles are informed by multiple knowledge sources. First, we document activities from the Work Digitalization Initiative, which was conceived as a means for nuclear organizations to help define and standardize the industry’s approach to digitalizing work. Second, we detail primary research conducted with industry professionals regarding drivers and barriers to digitalization adoption. We present survey results that demonstrate what the industry hopes to get out of digitalization and the ways that INL can continue to support the industry’s digital transformation. Third, we present a digitalization use case with industry partners NextAxiom Technology and Xcel Energy. The project objective was to transform the current condition report work process from paper to digital, incorporating digitalized principles. We report the development of the application and lessons learned. The accomplishments achieved by this research and development serve to identify critical needs for plant guidance in support of digitalization implementation and contribute to the knowledge and strategies available for utilities considering or undertaking digitalization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

ETOP 503689: Pre-optimized cell free lysates for rapid prototyping of genes and pathways

This ETOP project aimed to re-conceive how we engineer complex biological systems by linking pathway design, prospecting, and validation into an integrated framework. Specifically, our vision seeks to advance and interweave high-throughput cell-based systems and rapid cell-free technologies in a way suitable for automation and microdroplet manipulation in a DOE JGI user facility setting. The key technology to be investigated toward this vision is a cell-free platform for combinatorial assembly of pathways by mixing-and-matching crude cell lysates derived from a suite of flux-enhanced background strains, each enriched with pathway enzymes. Through this work, we have established rewired E. coli and S. cerevisiae cells suitable to generated rewired lysates. We have demonstrated that lysates derived from rewired cells can generate higher fluxes of products and can enable a more robust discovery method going from gene to function annotations. Finally, we demonstrate that these rewired lysates can be stored for up to a year and still retain function. Collectively, these technologies enable a more rapid screening approach for enzyme and pathway variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Beams of polarized hadrons at EIC: Action plan to address acute challenges

In the recent years, more and more groups in the field of polarization instrumentation and technology have disappeared, taking their expertise in the experimental technologies with them. When the RHIC was conceived, there were numerous experimental and theoretical groups around the world from which experts could be recruited to build new instruments, powerful sources, specialized detector systems, investigate new approaches and concepts, and much more. We should recognize that we presently are in a critical situation regarding the availability of skilled individuals to provide and service the required instruments to make the EIC a success. We need to rejuvenate the field of polarization technology, especially for hadrons, and significantly expand education and training efforts. The document highlights a number of key areas that require attention. Three scientists/engineers/postdocs and at least one or two PhD students should be sought immediately to start building a group capable of tackling the future tasks and challenges in hadron polarimetry at the EIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Wind Turbine Design Guideline DG03: Yaw and Pitch Bearings

This design guideline describes the design criteria, calculation methods, and applicable standards recommended for use in performance and life analyses of ball and roller (rolling) bearings for yaw and pitch motion support in wind turbine applications. The formulae presented here for rolling bearing analytical methods and bearing-life ratings are consistent with methods currently used by wind turbine designers and rolling bearing manufacturers. The original yaw and pitch bearing design guideline was first drafted in 1999 by industry members and finally published in 2009 by the National Renewable Energy Laboratory. It was conceived as the third in a series of design guidelines, but it was the only one actually published by NREL and since has been known by the name "DG03." Other design guidelines were started, but instead of being published by NREL, they eventually became some of the International Electrotechnical Commission wind turbine standards in use today. This updated design guideline includes advances in research and field experiences made between 2009 and 2023. A better understanding of the operating conditions and damage mechanisms, advances in computational design, and publicly available test results facilitate more reliable yaw and pitch bearing designs.

17 WIND ENERGY↗
DOE OSTI2024

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗