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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation

Atomically precise nanoclusters (NCs) are promising building blocks for designing materials and interfaces with unique properties. By incorporating heteroatoms into the core, the electronic and magnetic properties of NCs can be precisely tuned. To accurately predict these properties, density functional theory (DFT) is often employed, making the rigorous benchmarking of DFT results particularly important. In this study, we present a benchmarking approach based on metal chalcogenide NCs as a model system. We synthesized a series of bimetallic, iron-cobalt chalcogenide NCs [Co 6-x Fe x S 8 (PEt 3 ) 6 ] + (x = 0-6) (PEt = triethyl phosphine) and investigated the effect of heteroatoms in the octahedral metal chalcogenide core on their size and electronic properties. Using ion mobility-mass spectrometry (IM-MS), we observed a gradual increase in the collision cross section (CCS) with an increase in the number of Fe atoms in the core. DFT calculations combined with trajectory method CCS simulations successfully reproduced this trend, revealing that the increase in cluster size is primarily due to changes in metal-ligand bond lengths, while the electronic properties of the core remain largely unchanged. Moreover, this method allowed us to exclude certain multiplicity states of the NCs, as their CCS values were significantly different from those predicted for the lowest-energy structures. Here, this study demonstrates that gas-phase IM-MS is a powerful technique for detecting subtle size differences in atomically precise NCs, which are often challenging to observe using conventional NC characterization methods. Accurate CCS measurements are established as a benchmark for comparison with theoretical calculations. The excellent correspondence between experimental data and theoretical predictions establishes a robust foundation for investigating structural changes of transition metal NCs of interest to a broad range of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the Nature of f-Element Soft Donor Interactions Using Electronically Tunable Azolate Ionic Liquids

This project was undertaken to advance the understanding of how f-elements interact with moderately soft donors, a heavily investigated yet open question which is of prime importance in spent nuclear fuel processing and fundamental inorganic chemistry. During the course of the project, based on exciting results, a stretch goal was developed to study the hydrolysis products of transuranic actinide metals, a somewhat understudied field even with its significance in nuclear fuel cycle and impacts in environmental chemistry. The stretch goal was to take our serendipitous discovery of an easy route to isolation of crystalline multinuclear ƒ-element hydrolysis products, and apply it to gaining a mechanistic understanding of Pu(III/IV) colloid formation. The simplicity of our techniques should lend themselves to the remote handling required for study of many transuranic elements. We developed several methodologies using azolium azolate chemistry to overcome ƒ-element hydrolysis problems that prohibit the isolation of ƒ-element soft donor complexes and to build a crystallographic library of ƒ-element N-donor complexes as a means to understand the fundamental differences between actinide and lanthanide interactions with moderately soft donor ligands. Our next major endeavor will be to transfer this chemistry from 4ƒ elements to transuranic elements, particularly in the study of hydrolysis of Pu(III/IV). While our work is fundamental in nature, applications of the knowledge we are generating should be felt in such diverse fields as catalysis, separations in general, nuclear waste remediation specifically, and many other applications in f-element magnetic and luminescent properties. The potential ramifications of the consistent and robust formation of hydrolysis controlled hexanuclear lanthanide structures are enormous, with future uses being catalyst formation, higher-nuclearity structure synthesis using our hexanuclear motif as a fundamental building block, Pu waste remediation, separations, and many other potential applications resulting from characteristic magnetic and luminescent properties of lanthanide polynuclear structures. Three synthetic methodologies (direct mixing with variable stoichiometries, use of volatile solvent, metathesis) were developed starting with 7 acidic and 6 basic azoles to obtain ionic liquids suitable for f-element coordination. Proton transfer by acidic/basic azole combination led to suitable low melting salts and two cocrystals. Acid/base reaction of azoles with soft-donor permanent cations of ([X 4444 ][OH] (where [X 4444 ] + = tetrabutylammonium [N 4444 ] + or tetrabutylphosphonium [P 4444 ] + ) with weakly acidic azoles including imidazole, 1,2,3-triazole, 1,2,4-triazole, 5-aminotetrazole, 4,5-dicyanoimidazole, and 2-amino-4,5-dicyanoimidazole) revealed several suitable low-melting salts. Metathesis reactions of Na(azolate) were conducted by first using weakly acidic azoles including 4,5-dicyanoimidazole, 2-amino-4,5-dicyanoimidazole, 5-aminotetrazole, and 1,2,4-triazole to form sodium or lithium salts using group(I) hydroxides in methanolic solutions. The best results were obtained by reacting the basic and acidic azoles directly in 1:1 or 3:1 ratios at elevated temperatures. Twenty-two azole mixtures were identified which are either low melting solids or room temperature liquids. Each of the low melting solids was confirmed to be a new solid phase, each of which is being further characterized. The liquids and solids are anticipated to be ILs, eutectics, or partially ionized systems, all of which will be suitable for the dissolution of f-element salts. Five new synthetic methodologies were developed to finding suitable crystallization conditions for f-element complexation with the goal of finding simple one pot reaction syntheses and crystallization strategies that could be used under the demanding conditions of transuranic chemistries. These synthetic methods yield many new crystalline phases which were studied by single crystal X-ray diffraction.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Automatic building energy model development and debugging using large language models agentic workflow

Building energy modeling (BEM) is a complex process that demands significant time and expertise, limiting its broader application in building design and operations. While Large Language Models (LLMs) agentic workflow have facilitated complex engineering processes, their application in BEM has not been specifically explored. This paper investigates the feasibility of automating BEM using LLM agentic workflow. Here, we developed a generic LLM-planning-based workflow that takes a building description as input and generates an error-free EnergyPlus building energy model. Our robust workflow includes four core agents: 1) Building Description Pre-Processing, 2) IDF Object Information Extraction, 3) Single IDF Object Generator Suite, and 4) IDF Debugging Agent. These agents divide the complex tasks into manageable sub-steps, enabling LLMs to generate accurate and reliable results at each stage. The case study demonstrates the successful translation of a building description into an error-free EnergyPlus model for the iUnit modular building at the National Renewable Energy Laboratory. The effectiveness of our workflow surpasses: 1) naive prompt engineering, 2) other LLM-based workflows, and 3) manual modeling, in terms of accuracy, reliability, and time efficiency. The paper concludes with a discussion on the interplay between foundational models and LLM agent planning design, advocating for the use of fine-tuned, specialized models to advance this field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Challenges of open data in aquatic sciences: issues faced by data users and data providers

Free use and redistribution of data (i.e., Open Data) increases the reproducibility, transparency, and pace of aquatic sciences research. However, barriers to both data users and data providers may limit the adoption of Open Data practices. Here, we describe common Open Data challenges faced by data users and data providers within the aquatic sciences community (i.e., oceanography, limnology, hydrology, and others). These challenges were synthesized from literature, authors’ experiences, and a broad survey of 174 data users and data providers across academia, government agencies, industry, and other sectors. Through this work, we identified seven main challenges: 1) metadata shortcomings, 2) variable data quality and reusability, 3) open data inaccessibility, 4) lack of standardization, 5) authorship and acknowledgement issues 6) lack of funding, and 7) unequal barriers around the globe. Our key recommendation is to improve resources to advance Open Data practices. This includes dedicated funds for capacity building, hiring and maintaining of skilled personnel, and robust digital infrastructures for preparation, storage, and long-term maintenance of Open Data. Further, to incentivize data sharing we reinforce the need for standardized best practices to handle data acknowledgement and citations for both data users and data providers. We also highlight and discuss regional disparities in resources and research practices within a global perspective.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Development of a molecularly informed biogeochemical framework for reactive transport modeling of subsurface carbon inventories, transformations and fluxes (Final Report)

The overall objective of the project was to combine new molecular-level characterization strategies with soil carbon flux measurements to develop and evaluate model representations of subsurface carbon cycling. We expanded on existing studies in the East River watershed, Colorado, in collaboration with the Berkeley Lab Watershed Function Scientific Focus Area (SFA), SLAC Groundwater Quality SFA, and Rocky Mountain Biological Laboratory (RMBL) to develop an elevation and vegetation gradient that is now the subject of long-term monitoring by the USGS. To achieve the overall objective, we combined field studies of soil respiration with laboratory analyses, ranging from spectroscopy to incubation studies. This combination of techniques enabled us to develop a new understanding of the drivers of high-elevation soil respiration. In the process, we developed three new modeling approaches that improve our ability to conceptualize and ultimately to represent soil respiration in numerical models. The first approach is a plot-scale transient inverse model that can be used to determine in situ CO 2 production rates from measured concentration profiles and surface fluxes. Application of this method revealed the importance of plant phenology and deep CO 2 production in moderating CO 2 fluxes to the atmosphere. The second modeling approach is a molecular-scale tool that enables spectroscopic and elemental data for carbon speciation to be transformed into functional group abundances, or the ‘SOC-fga model’. This method uniquely enables carbon speciation to be tracked within a reactive transport framework to partition carbon among different pathways and storage zones within the soil. The third modeling tool builds strongly on the previous approaches and captures the microbial processes driving heterotrophic respiration. This ‘dormancy model’ allows the native soil microbial population to respond transiently to the presence or absence of water in order to catalyze carbon respiration. This approach was also compared to the simpler and more widely used first-order model using two experimental datasets with different temporal and spatial resolutions. Our results illustrate that the simpler first order model provides a robust and efficient representation of deep (>1 meter) soil respiration, but that shallow soils, where most respiration occurs, require explicit representation of moisture-dependent activation and dormancy rates. By assessing soil organic carbon turnover at multiple scales, we see a complex array of controls emerge. Atte scale of a hillslope, spatial heterogeneity in soil respiration rates dominates and is uncorrelated with instantaneous soil moisture and plant community. At the profile scale, the balance between plant inputs and water availability is the dominant control. At the microbial to molecular scale, physiological processes associated with carbon use and carbon speciation are important controls. These scale-dependent controls emphasize the need for new modeling approaches that examine their interactions and hierarchies.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2023

Importance of Internal Variability for Climate Model Assessment

Benchmarking climate model simulations against observations of the climate is core to the process of building realistic climate models and developing accurate future projections. However, in many cases, models do not match historical observations, particularly on regional scales. If there is a mismatch between modeled and observed climate features, should we necessarily conclude that our models are deficient? Using several illustrative examples, we emphasize that internal variability can easily lead to marked differences between the basic features of the model and observed climate, even when decades of model and observed data are available. This can appear as an apparent failure of models to capture regional trends or changes in global teleconnections, or simulation of extreme events. Despite a large body of literature on the impact of internal variability on climate, this acknowledgment has not yet penetrated many model evaluation activities, particularly for regional climate. We emphasize that using a single or small ensemble of simulations to conclude that a climate model is in error can lead to premature conclusions on model fidelity. A large ensemble of multidecadal simulations is therefore needed to properly sample internal climate variability in order to robustly identify model deficiencies and convincingly demonstrate progress between generations of climate models.

Climate and Earth system modelling↗
NASA NTRS2014

NASA's Space Launch System: A New Capability for Science and Exploration

NASA's Marshall Space Flight Center (MSFC) is directing efforts to build the Space Launch System (SLS), a heavy-lift rocket that will launch the Orion Multi-Purpose Crew Vehicle (MPCV) and other high-priority payloads into deep space. Its evolvable architecture will allow NASA to begin with human missions beyond the Moon and then go on to transport astronauts or robots to distant places such as asteroids and Mars. Developed with the goals of safety, affordability, and sustainability in mind, SLS will start with 10 percent more thrust than the Saturn V rocket that launched astronauts to the Moon 40 years ago. From there it will evolve into the most powerful launch vehicle ever flown, via an upgrade approach that will provide building blocks for future space exploration. This paper will explain how NASA will execute this development within flat budgetary guidelines by using existing engines assets and heritage technology, from the initial 70 metric ton (t) lift capability through a block upgrade approach to an evolved 130-t capability, and will detail the progress that has already been made toward a first launch in 2017. This paper will also explore the requirements needed for human missions to deep-space destinations and for game-changing robotic science missions, and the capability of SLS to meet those requirements and enable those missions, along with the evolution strategy that will increase that capability. The International Space Exploration Coordination Group, representing 12 of the world's space agencies, has worked together to create the Global Exploration Roadmap, which outlines paths towards a human landing on Mars, beginning with capability-demonstrating missions to the Moon or an asteroid. The Roadmap and corresponding NASA research outline the requirements for reference missions for all three destinations. The SLS will offer a robust way to transport international crews and the air, water, food, and equipment they would need for extended trips to asteroids, the Moon, and Mars. SLS also offers substantial capability to support robotic science missions, offering benefits such as improved mass margins and radiation mitigation, and reduced mission durations. The SLS rocket, using significantly higher C3 energies, can more quickly and effectively take the mission directly to its destination, reducing trip time and cost. As this paper will explain, the SLS is making measurable progress toward becoming a global infrastructure asset for robotic and human scouts of all nations by providing the robust space launch capability to deliver sustainable solutions for advanced exploration.

Robinson, Kimberly F.↗
NASA NTRS2014

NASA's Space Launch System: A New Capability for Science and Exploration

The National Aeronautics and Space Administration's (NASA's) Marshall Space Flight Center (MSFC) is directing efforts to build the Space Launch System (SLS), a heavy-lift rocket that will launch the Orion Multi-Purpose Crew Vehicle (MPCV) and other high-priority payloads into deep space. Its evolvable architecture will allow NASA to begin with human missions beyond the Moon and then go on to transport astronauts or robots to distant places such as asteroids and Mars. Developed with the goals of safety, affordability, and sustainability in mind, SLS will start with 10 percent more thrust than the Saturn V rocket that launched astronauts to the Moon 40 years ago. From there it will evolve into the most powerful launch vehicle ever flown, via an upgrade approach that will provide building blocks for future space exploration. This paper will explain how NASA will execute this development within flat budgetary guidelines by using existing engines assets and heritage technology, from the initial 70 metric ton (t) lift capability through a block upgrade approach to an evolved 130-t capability, and will detail the progress that has already been made toward a first launch in 2017. This paper will also explore the requirements needed for human missions to deep-space destinations and for game-changing robotic science missions, and the capability of SLS to meet those requirements and enable those missions, along with the evolution strategy that will increase that capability. The International Space Exploration Coordination Group, representing 12 of the world's space agencies, has worked together to create the Global Exploration Roadmap, which outlines paths towards a human landing on Mars, beginning with capability-demonstrating missions to the Moon or an asteroid. The Roadmap and corresponding NASA research outline the requirements for reference missions for all three destinations. The SLS will offer a robust way to transport international crews and the air, water, food, and equipment they would need for extended trips to asteroids, the Moon, and Mars. SLS also offers substantial capability to support robotic science missions, offering benefits such as improved mass margins and radiation mitigation, and reduced mission durations. The SLS rocket, using significantly higher characteristic energy (C3), can more quickly and effectively take the mission directly to its destination, reducing trip time and cost. As this paper will explain, the SLS is making measurable progress toward becoming a global infrastructure asset for robotic and human scouts of all nations by providing the robust space launch capability to deliver sustainable solutions for advanced exploration.

Crumbly, Christopher M.↗
DOE OSTI2025

Voucher Opportunity 5-15: Independent Assessment of Monitoring, Reporting, and Verification (MRV) Technologies and Practices for Enhanced Rock Weathering (CRADA 718) Abstract

Development of robust, transparent, and precise monitoring, reporting, and verification (MRV) technologies and practices is critical for carbon dioxide removal (CDR) project developers to comply with regulatory and permitting requirements, voluntary carbon market (VCM) protocols, and to ensure safety while reducing environmental impacts. Enhanced rock weathering (ERW)-based CDR technologies focus on removing atmospheric carbon through conversion into thermodynamically stable solid or aqueous carbonate forms for permanent storage (i.e., mineralization). This highly durable form of CDR enhances naturally occurring silicate rock weathering cycles by optimizing application of finely-ground silicate rock particles (i.e., from basalt) on terrestrial agricultural lands to accelerate natural silicate rock weathering and mineralization. Enhanced rock weathering may also provide improved crop yields and enhance soil health. A critical aspect for commercialization of these technologies is the development of MRV to quantify the net removal and durable storage of atmospheric CO 2 . For ERW systems, it is essential to accurately characterize the mineral feedstock selected for application to establish the baseline geochemical composition, mineral dissolution rates, and carbon removal potential of the feedstocks to estimate overall net removal. Given the difficulty with conducting MRV for ERW in diverse soil/environment types, over large application areas, and due to complex chemical reaction networks, this project will accelerate understanding towards consensus on best practices for MRV. The overall objectives of the proposed voucher project are to: 1) Characterize and analyze feedstock(s) intended for ERW field application by Lithos Carbon (“Voucher Recipient”/ “CRADA Participant”) to determine overall mineralization potential; 2) Facilitate knowledge transfer and documentation of experimental protocols, instrumentation, and other relevant best practices; and 3) Support the Voucher Recipient’s broader technology commercialization and ERW Research Facility development plans. This work will align with the Voucher Recipient’s MRV plans for field sites and build upon complementary efforts conducted by PNNL on mineralization MRV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Thermal Reservoir Networks for Modularly Expandable Thermal Microgrids

The Department of Defense (DoD) faces the substantial challenge of cost-effectively retrofitting one to two installations per month, each comprising approximately 1,000 buildings, to improve resilience, reduce energy consumption, and enhance energy supply security. Achieving these objectives requires optimal system selection and effective risk mitigation during system integration. To address this need, we introduce Platform-Based Design (PBD), a structured, hierarchical methodology adapted from other industrial sectors to the domain of energy system retrofits. We demonstrate the effectiveness of PBD through a techno-economic feasibility study comparing geothermal-coupled thermal energy networks (TENs) with conventional energy systems for heating, cooling, and powering 17 buildings at Joint Base Andrews (JBA) in Maryland. Our analysis illustrates that the PBD approach enables rigorous, data-driven, sequential decision making, resulting in a family of Pareto-optimal systems, among which the TEN emerged as the most promising solution. The selected TEN design integrates geothermal borefields, heat recovery heat pumps, photovoltaic (PV) arrays, and battery storage. Compared to the baseline system – gas heating combined with air-source chillers – the proposed TEN reduces annual imported energy by 74% and peak electricity demand by 45%, achieves a levelized cost of energy of $\$0.210$/kWh, and substantially enhances resilience. Life-cycle costs increase by approximately 6%, and initial investment costs are about 2.5 times higher than the baseline. However, if central plant infrastructure, district loops, and utility-scale PV and battery systems are privately funded and operated, the initial investment would fall below the baseline system cost. Critical to achieving these significant performance improvements were detailed nonlinear dynamic simulations coupling geothermal heat transfer, energy system operation, and realistic feedback control logic. These simulations identified essential design modifications and control strategy refinements that substantially reduced energy use, peak demand, and compressor shortcycling, thereby improving durability and reliability—issues that would have been significantly more expensive to resolve during operation. Additionally, the verification step highlighted sensitivities to key design parameters that could reduce initial investment by approximately $\$2$ million and reduce annual life-cycle costs more than $\$300,000$. We recommend adopting the PBD methodology for future feasibility studies and TEN pilot projects to gain valuable operational experience. Furthermore, we recommend that DoD invest in transferring and scaling the PBD methodology to other installations. This entails developing standardized computational frameworks and component libraries as well as training industry in conducting PBD. Such investments would enable rapid, robust, reliable, and cost-effective retrofits, supporting DoD’s ambitious energy system modernization goals.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2010

Experimental Creep Life Assessment for the Advanced Stirling Convertor Heater Head

The United States Department of Energy is planning to develop the Advanced Stirling Radioisotope Generator (ASRG) for the National Aeronautics and Space Administration (NASA) for potential use on future space missions. The ASRG provides substantial efficiency and specific power improvements over radioisotope power systems of heritage designs. The ASRG would use General Purpose Heat Source modules as energy sources and the free-piston Advanced Stirling Convertor (ASC) to convert heat into electrical energy. Lockheed Martin Corporation of Valley Forge, Pennsylvania, is integrating the ASRG systems, and Sunpower, Inc., of Athens, Ohio, is designing and building the ASC. NASA Glenn Research Center of Cleveland, Ohio, manages the Sunpower contract and provides technology development in several areas for the ASC. One area is reliability assessment for the ASC heater head, a critical pressure vessel within which heat is converted into mechanical oscillation of a displacer piston. For high system efficiency, the ASC heater head operates at very high temperature (850 C) and therefore is fabricated from an advanced heat-resistant nickel-based superalloy Microcast MarM-247. Since use of MarM-247 in a thin-walled pressure vessel is atypical, much effort is required to assure that the system will operate reliably for its design life of 17 years. One life-limiting structural response for this application is creep; creep deformation is the accumulation of time-dependent inelastic strain under sustained loading over time. If allowed to progress, the deformation eventually results in creep rupture. Since creep material properties are not available in the open literature, a detailed creep life assessment of the ASC heater head effort is underway. This paper presents an overview of that creep life assessment approach, including the reliability-based creep criteria developed from coupon testing, and the associated heater head deterministic and probabilistic analyses. The approach also includes direct benchmark experimental creep assessment. This element provides high-fidelity creep testing of prototypical heater head test articles to investigate the relevant material issues and multiaxial stress state. Benchmark testing provides required data to evaluate the complex life assessment methodology and to validate that analysis. Results from current benchmark heater head tests and newly developed experimental methods are presented. In the concluding remarks, the test results are shown to compare favorably with the creep strain predictions and are the first experimental evidence for a robust ASC heater head creep life.

Krause, David L.↗
DOE OSTI2023

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

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs, especially where protective candidates can be rapidly identified or developed for emerging biothreats and escape variants. Current cutting-edge technologies for this purpose still rely on pathogen-exposed convalescent volunteers and a large screening effort to find a proverbial needle in a haystack. Computational design of protective antibodies based on pre-existing templates skips those requirements and allows for greater control over the breadth and target epitope, while also co-optimizing for potency and developability or other biophysical characteristics. We approached this problem by building and expanding an in vitro experimental rapid antibody production and characterization pipeline to support development of an autonomous, closed loop, active learning software system based on structural simulation and ground truth experimental data to design and evaluate antibody antigen interactions. Starting from early in the pandemic, we targeted SARS-CoV-2, the causative agent of COVID-19, by re-purposing neutralizing antibodies against SARS-CoV-1 that had been identified in the wake of that outbreak in the early 2000’s. We successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro, where the antibodies were generated externally and tested through conventional binding and neutralization assays internally or with collaborators. As antibodies were identified from the blood of humans infected with SARS-CoV-2, we shifted to collaborate with academic partners to develop improved versions of their human-derived antibodies. This 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, enabled by on demand innovation to our screening pipeline, we computationally designed and experimentally characterized 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. Due to tight integration of computational design and experimental evaluation, we were able to identify a pair of designs with potent neutralization of the main targets 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. While earlier design campaigns were substantially outsourced, we have engineered better and faster processes internally to better compliment, calibrate, and speed computational designs. As part of the follow-on GUIDE program, we will stand up a rapid and high-throughput antibody production and characterization facility staffed with the expertise and capabilities to foster our current collaboration across PLS and ENG as well as other partnerships toward computational design of biologics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Landing Pad System for Multicopy Gene Integration in Issatchenkia orientalis

The robust nature of the non-conventional yeast Issatchenkia orientalis allows it to grow under highly acidic conditions and therefore, has gained increasing interest in producing organic acids using a variety of carbon sources. Recently, the development of a genetic toolbox for I. orientalis, including an episomal plasmid, characterization of multiple promoters and terminators, and CRISPR-Cas9 tools, has eased the metabolic engineering efforts in I. orientalis. However, multiplex engineering is still hampered by the lack of efficient multicopy integration tools. To facilitate the construction of large, complex metabolic pathways by multiplex CRISPR-Cas9-mediated genome editing, we developed a bioinformatics pipeline to identify and prioritize genome-wide intergenic loci and characterized 47 gRNAs located in 21 intergenic regions. These loci are screened for guide RNA cutting efficiency, integration efficiency of a gene cassette, the resulting cellular fitness, and GFP expression level. We further developed a landing pad system using components from these well-characterized loci, which can aid in the integration of multiple genes using single guide RNA and multiple repair templates of the user’s choice. We have demonstrated the use of the landing pad for simultaneous integrations of 2, 3, 4, or 5 genes to the target loci with efficiencies greater than 80%. As a proof of concept, we showed how the production of 5-aminolevulinic acid can be improved by integrating five copies of genes at multiple sites in one step. We have further demonstrated the efficiency of this tool by constructing a metabolic pathway for succinic acid production by integrating five gene expression cassettes using a single guide RNA along with five different repair templates, leading to the production of 9 g/L of succinic acid in batch fermentations. This study demonstrates the effectiveness of a single gRNA-mediated CRISPR platform to build complex metabolic pathways in a non-conventional yeast. This landing pad system will be a valuable tool for the metabolic engineering of I. orientalis.

Fatma, Zia↗
DOE OSTI2023

A landing pad system for multicopy gene integration in Issatchenkia orientalis

The robust nature of the non-conventional yeast Issatchenkia orientalis allows it to grow under highly acidic conditions and therefore, has gained increasing interest in producing organic acids using a variety of carbon sources. Recently, the development of a genetic toolbox for I. orientalis, including an episomal plasmid, characterization of multiple promoters and terminators, and CRISPR-Cas9 tools, has eased the metabolic engineering efforts in I. orientalis. However, multiplex engineering is still hampered by the lack of efficient multicopy integration tools. To facilitate the construction of large, complex metabolic pathways by multiplex CRISPR-Cas9-mediated genome editing, we developed a bioinformatics pipeline to identify and prioritize genome-wide intergenic loci and characterized 47 gRNAs located in 21 intergenic regions. These loci are screened for guide RNA cutting efficiency, integration efficiency of a gene cassette, the resulting cellular fitness, and GFP expression level. We further developed a landing pad system using components from these well-characterized loci, which can aid in the integration of multiple genes using single guide RNA and multiple repair templates of the user’s choice. We have demonstrated the use of the landing pad for simultaneous integrations of 2, 3, 4, or 5 genes to the target loci with efficiencies greater than 80%. As a proof of concept, we showed how the production of 5-aminolevulinic acid can be improved by integrating five copies of genes at multiple sites in one step. We have further demonstrated the efficiency of this tool by constructing a metabolic pathway for succinic acid production by integrating five gene expression cassettes using a single guide RNA along with five different repair templates, leading to the production of 9 g/L of succinic acid in batch fermentations. Furthermore, this study demonstrates the effectiveness of a single gRNA-mediated CRISPR platform to build complex metabolic pathways in a non-conventional yeast. This landing pad system will be a valuable tool for the metabolic engineering of I. orientalis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Classification and Localization of Fracture-Hit Events in Low-Frequency Distributed Acoustic Sensing Strain Rate with Convolutional Neural Networks

Summary Distributed acoustic sensing (DAS) has been used in the oil and gas industry as an advanced technology for surveillance and diagnostics. Operators use DAS to monitor hydraulic fracturing activities, examine well stimulation efficacy, and estimate complex fracture system geometries. Particularly, low-frequency DAS can detect geomechanical events such as fracture hits because hydraulic fractures propagate and create strain rate variations in the rock. Analysis of DAS data today is mostly done post-job and subject to interpretation methods. However, the continuous and dense data stream generated live by DAS poses the opportunity for more efficient and accurate real-time data-driven analysis. The objective of this study is to develop a machine learning-based workflow that can identify and locate fracture-hit events in simulated strain rate responses correlated with low-frequency DAS data. In this paper, “fracture hit” refers to a hydraulic fracture originating from a stimulated well intersecting an offset well. We start with building a single fracture propagation model to produce strain rate patterns observed at a hypothetical monitoring well. This model is used to generate two sets of strain rate responses with one set containing fracture-hit events. The labeled synthetic data are then used to train a custom convolutional neural network (CNN) model for identifying the presence of fracture-hit events. The same model is trained again for locating the event with the output layer of the model replaced with linear units. We achieved near-perfect predictions for both event classification and localization. These promising results prove the feasibility of using CNN for real-time event detection from fiber-optic sensing data. Additionally, we use edge detection techniques to recognize fracture-hit event patterns in strain rate images. The fracture-hit location can be identified using recognized pixels in the image. The accuracy of edge detection-based location identification is also plausible, but edge detection is dependent on the assumption of pattern shape and image quality, hence it is less robust compared to CNN models. This comparison further supports the need for CNN applications in image-based real-time fiber-optic sensing event detection.

Engineering↗
NASA NTRSDate not supplied

22 N HPGP Thruster Life Testing

In the ever-changing paradigm of efficient and capable spacecraft design, scientific missions continue pushing the envelope enabling spacecraft subsystems to deliver effective solutions to meet challenging new mission/spacecraft needs. From an in-space storable liquid chemical propulsion perspective, monopropellant hydrazine has been, and continues to be, a dependable propellant with considerable flight heritage, a variety of engine thrust classes available from multiple vendors, with repeatable and reliable performance. Additionally, the space propulsion industry has learned to successfully handle hydrazine, its regulations, the safety protocols, the personnel protective equipment, and the unique training standards–all requisite for loading spacecraft propulsion systems with toxic hypergolic hydrazine. The question now arises as to “what is next for in-space chemical propulsion?” Further, with the evolution and concrete advancements in innovative in-space green propellant technologies, capable of providing realizable benefits to scientific missions, concern over the reliability and availability of this higher performing and safer to handle class of propellants is waning. As science missions move forward with the potential flight in fusion of High Performance Green Propulsion (HPGP), NASA and its industry partners are working to address any gaps in system reliability, performance, or unique operational considerations. Propellant technology that offers both higher performance and significant reduction in personnel hazards compared to hydrazine presents an attractive propulsion subsystem design opportunity. Increased propulsion subsystem performance can result in lower spacecraft launch mass, larger scientific payloads, or extended on-orbit lifetimes. Mission trades using green propulsion technologies have been documented on multiple NASA Goddard Space Flight Center (GSFC) mission classes, examining various parameters and requirements to support mission architectures in Low Earth Orbit (LEO), High Earth Orbit (HEO), geostationary, lunar, planetary, and Quasi-halo orbit around Sun-Earth Lagrange point (L2). The results of these trade studies show promising, attainable benefits. The perceived programmatic risk of flying a newer propulsion technology has, unfortunately, not outweighed the benefits to date. To take advantage of the improved performance and mitigate programmatic risk, HPGP engines must demonstrate life testing at higher propellant throughputs than have currently been demonstrated. In an effort to proactively address the challenges with technology infusion into a risk-averse community, NASA and the Swedish National Space Agency (SNSA) outlined a collaborative Implementing Arrangement (IA) for the respective agencies to pursue increased HPGP technology maturation. This initial IA effort began in 2013, fresh off the heels of the successful PRISMA HPGP technology demonstration mission. The IA targeted objective is to reduce risk to potential future HPGP missions and fully characterize the LMP-103S propellant and associated engine performance. Over the past eight years, HPGP has flown in propulsion systems on twenty-five(25) spacecraft from seven(7) different Launch Ranges around the globe and on seven (7) different Launch Vehicles. Six(6) of these launches involved multiple loading operations for multiple spacecraft. For U.S. Range operations, nine (9) HPGP systems have been processed at Vandenberg Space Force Base(VSFB):six(6) in 2017, and three (3) in 2018. Six (6) more have been processed at Cape Canaveral Air Force Station (CCAFS)in May 2020, with three (3) systems launched in June 2020 and the remaining three (3) system were left loaded and ready until their launch in August of 2020. Three (3) more systems have been processed at Wallops Flight Facility(WFF)and launched in June 2021. In addition, these propulsion subsystems employed heritage propulsion subsystem component such as valves, filters, and pressure transducers, and have further demonstrated nominal functionality in both diaphragm and Propellant Management Device (PDM) propellant tanks. Based on these successes, HPGP technology continues to be considered for NASA Science Mission Directorate missions at GSFC. The work presented herein represents many years of development and collaborative efforts to successfully align higher performance, low toxicity hydrazine alternatives into scientific missions. NASA GSFC Propulsion Engineering, in collaboration with Bradford ECAPS, has developed mission specific thruster design and testing requirements to establish GSFC’s desired test conditions and firing sequences.In2017, the first flight-like 22N HPGP thruster Engineering Qualification Model (EQM-1)was designed and built by Bradford ECAPS to prove out the thruster design, materials, build process, and test campaign with respect to NASA GSFC critical component and mission requirements. This test program was developed to comprehensively test the thruster, the technology, and ultimately increase the 22N HPGP Technology Readiness Level(TRL). EQM-1was tested to environmental qualification levels prior to hot fire performance testing to represent the relevant end-to-end environment (launch to on-orbit operation)with required margin. This thruster demonstrated steady-state and pulse mode operational capability with propellant thruster throughput up to~53kg.At this throughput level, the EQM-1 engine began to present off-nominal performance and the test campaign was halted to allow for non-destructive testing and identify the root cause for the an omalous performance. Capitalizing on the successful elements of the EQM-1 campaign, an upgraded 22N HPGP EQM-2 has been manufactured by Bradford ECAPS to meet the complete GSFC requirements. The EQM-2 thruster’s test campaign has further demonstrated the robustness of the HPGP propulsion technology and increased the Technology Readiness Level (TRL) by undergoing a full acceptance test program, then proceeding into qualification, including environmental testing (vibration and shock to qualification levels),as well as hot-fire life testing, operating at steady-state and pulse modes with increased propellant thruster throughput to~150kg. The HPGP thruster performance testing enables effective HPGP thruster readiness evaluation to meet NASA candidate mission requirements in the future.

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NASA NTRSDate not supplied

The NASA Space Radiation Laboratory

The Space Radiation Element (SRE) of the Human Research Program (HRP) aims to establish a robust biospecimen and tissue sharing collection (BTSC) to improve sample collection, tracking, access, distribution, and usability to maximize scientific return with intention. Future missions to the Moon, Mars, and beyond will require the appropriate characterization and mitigation of the many of the health risks associated with cosmic radiation exposure. An ongoing partnership between the National Aeronautics and Space Agency (NASA) and the Office of Science for the U.S. Department of Energy (DOE) has established the NASA Space Radiation Laboratory (NSRL) at the DOE Brookhaven National Laboratory (BNL) to create a space radiation ground-analog. NSRL provides the capability to use simulated space radiation with high energy ion beams for assessment of biological outcomes relevant space radiation risks as well as electronics testing for avionics safety. Current NSRL irradiation capabilities include a variety of exposure variables available for experimental needs: - Up to approximately 10 Gy/min dose-rates with a 20 × 20 cm 2 beam area. - Down to several hundred particles within a 60 × 60 cm 2 beam area. - Dose fractionation across multiple days is also possible. - For most radiobiology experiments the exposure structure, referred to as “spills”, has a 4 second repetition time where ions are extracted uniformly during a 0.3-0.4 second spill, followed by a ~3.6 second recovery time when the beam is off. - Both single or mixed-beam field irradiations are possible including a full 33-beam GCRSim and 6-beam SimGCRSim. Biological experiment capabilities: Two labs for Cell/tissue culture procedures can be conducted in two lab spaces with a separate lab available for sample processing that contains two chemical fume hoods. Sixteen fully equipped cell culture laboratories are available in the NSRL’s Long Term Support area in the Medical Building. The current vivarium configuration can support approximately 8,000 rodents/year for animal-based experiments. The NSRL area animal husbandry system includes five caging racks with 48 spaces in each coupled to a ventilation/filtration system in largest room, and two smaller rooms with conventional caging systems. Schedule: The NSRL is nominally open for experiment scheduling during three runs per year; Spring (March – May), Summer (May - June), and Fall (Sept – Nov). NASA funding is not required for biological and electronic testing experiments at the NSRL.

Jason M Weeks↗
DOE OSTI2022

Coastal Acoustic Buoy for Offshore Wind: Project Synthesis

The population of North Atlantic right whales is critically endangered and their habitat overlaps with offshore windfarm leases. It is therefore imperative that effective mitigation strategies be used to avoid impacts on right whales during the construction of offshore windfarms. The Department of Energy issued FOA Number DE-FOA-0001924 to encourage the development of technology that could monitor large exclusion zones for right whales in order to mitigate potential impact of construction noise on right whales. This report summarizes the past two years of the development and evaluation of the Coastal Acoustic Buoy for Offshore Wind (CABOW) project which aimed to develop technology to monitor large exclusion zones for North Atlantic right whales. Over the course of the project SMRU Consulting have implemented a rigorous design process including comparison of different approaches (e.g., single sensor vs multiple sensors), as well as consideration of placement and timing of acoustic monitoring. We have evaluated critical components of the CABOW system including, reliability, detection range, and bearing accuracy in areas adjacent to offshore windfarm leases in Maryland by conducting 3,536 playbacks of simulated right whale upcalls. The maximum call detection range was 7.5 km when noise was 99 dB re 1µPa rms (50-225 Hz), but this reduced to < 1 km when ambient noise levels were high. Our detection probability in the field was measured as a function of range as well as the source-to-noise level ratio allowing us to build a model to predict the probability of detection under various scenarios (sample size: 3,536 calls x 5 buoys = 17,680). The median bearing error was -0.25° but this is likely an underestimate of error due to experimental design. Using the published recall and precision of the two detectors we implemented in the CABOW system, we estimate that at a recall of 80%, our precision was > 80%, within the range of what we were aiming for in this project. To estimate our exclusion zone false negative and false positive rates, we built a simulation model using the empirical data from our field trial. We modelled three to nine CABOW units placed on the 10 km exclusion zone and estimated our false negative rate to be 1% or less (which was our project goal) and our false positive rate to be between seven and nine percent, slightly above our goal of 5%. However, we also modelled an equivalent PAM system that does not have bearing capabilities and found the false positive rates for that system to be six to eight times higher than the CABOW rate. This higher false positive rate of PAM systems with low spatial information could have significant cost repercussions for offshore wind developers by adding work shutdowns or delays without providing additional protection for right whales. The model we built allows us to explore the placement of PAM systems under various scenarios and will thus help facilitate planning of PAM mitigation systems to meet NOAA Incidental Harassment Authorizations for specific windfarms. We achieved an average system uptime of 98.3%, just below our goal of 99%. The issues that caused these short losses of data have been identified and fixed. Right whale detections and audio clips were typically transferred via radio from the buoys to the base station in two to four seconds. We therefore believe we have developed a highly robust real-time PAM system. Based on the above, we feel we have achieved the stated funding goal of developing a cost-effective and robust real-time PAM system that enables the monitoring of large exclusion zones for right whales during the constructions of offshore windfarms. This should lead to decreased costs and risks for the offshore wind sector while providing robust mitigation for right whales. It is important to state that PAM mitigation will need to be implemented with other mitigation strategies (e.g., visual observers) to provide a complete mitigation strategy to ensure that any effects on right whales from offshore windfarm construction is minimized.

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