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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Beyond sequence similarity: toward function-based screening of nucleic acid synthesis

Synthetic nucleic acids are a key input to modern biotechnology, yet they represent dual-use materials that require robust screening to mitigate biosecurity risks. The prevailing screening paradigm, which identifies sequences of concern (SoCs) through sequence similarity to controlled pathogens and toxins, may not fully capture risks posed by AI tools that can decouple biomolecular function from reliance on known sequences. Rapidly advancing biodesign capabilities enable the generation of genes and proteins that might evade sequence-based detection. We highlight the critical need for function-based screening approaches that can detect sequences capable of hazardous biological functions, regardless of similarity to known SoCs. We examine the feasibility of function-based screening with an initial focus on proteins, arguing that, while protein sequence space is vast, biologically functional proteins are significantly constrained by biophysical and biochemical requirements that can be learned and modeled. We propose a concrete implementation framework organized along a continuum of complexity, starting with toxins as the most tractable targets before expanding to more complex pathogenic functions. We then discuss open challenges and describe a research and development strategy to address them.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

$CP$ violation from $τ, t$ and $b$ dimension-6 Yukawa couplings — interplay of baryogenesis, EDM and Higgs physics

We explore the implications of the Standard Model effective field theory (SMEFT) with dimension-six terms involving the Higgs boson and third-generation fermion fields on the rate of Higgs boson production and decay into fermions, on the electric dipole moments (EDMs) of the electron, and on the baryon asymmetry of the Universe. We study the consequences of allowing these additional terms for each flavor separately and for combinations of two flavors. We find that a complex $\tau$ Yukawa coupling can account for the observed baryon asymmetry $Y_B^{\rm obs}$ within current LHC and EDM bounds. A complex $b$ ($t$) Yukawa coupling can account for $4\%$ ($2\%$) of $Y_B^{\rm obs}$, whereas a combination of the two can reach $12\%$. Combining $\tau$ with either $t$ or $b$ enlarges the viable parameter space owing to cancellations in the EDM and in either Higgs production times decay or the total Higgs width, respectively. Interestingly, in such a scenario there exists a region in parameter space where the SMEFT contributions to the electron EDM cancel and collider signal strengths are precisely SM-like, while producing sufficient baryon asymmetry. Measuring $CP$ violation in Higgs decays to $\tau$ leptons is the smoking gun for this scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Flight and Direct to Earth/Space Relay Communication System Architecture for GSFC CubeSat Missions

The CubeSat platform is finding increasing use in space science applications due to its low cost and comparative ease of launch. It is becoming a key scientific discovery tool in low Earth orbit (LEO) and beyond, including geosynchronous equatorial orbit (GEO), the Lagrange Points, Lunar missions, and more. The increasing complexity of these missions and their scientific goals must be supported by equal advancements in communications technology. Higher data rates and greater reliability are required every year. However, the reduced Size, Weight, and Power (SWaP) constraints of CubeSat platforms introduce unique challenges in the area of satellite communications. There is currently a lack of communication equipment tailored specifically to the CubeSat platform. This lack of standardized, tested equipment extends development time and reduces mission confidence. Furthermore, missions utilizing the CubeSat platform are often subject to more difficult design constraints. Antenna placement, size, and pointing are often subordinate to the requirements of the payload instruments and mission goals. Traditional link margin estimation techniques are insufficient in these cases, as they emphasize worst case scenarios. In reality the actual link parameters may vary widely even during a single pass. This presents new challenges in predicting communications performance and scheduling ground station contacts, but also new opportunities for improving efficiency. This paper presents the integration, testing, and validation process for a new software defined radio (SDR) designed for the CubeSat platform in conjunction with Vulcan Wireless, Inc. The SDR is planned for use on 5 upcoming CubeSat missions at NASAs Goddard Space Flight Center (GSFC) including a Geosynchronous Transfer Orbit (GTO) mission and it may also serve as a standard and well-tested option for future missions by enabling a standardized, rapid and low cost CubeSat communication system network integration process. Detailed simulations have been developed to estimate the communication performance of these missions, taking the unique antenna placements and attitude behavior of each satellite into account. These simulations allow a much more accurate analysis of the expected link margin, which varies considerably during each pass for the NASA Space Relay (SR) and Direct to Earth (DTE) network. The modelling procedures are outlined, and the results are used to predict communications performance of the missions.

Space Networks↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2026

A critical review on additive manufacturing of refractory alloys from a data analytics perspective- beyond nickel-based superalloys

Refractory alloys (RAs) are promising materials due to their exceptional physicochemical properties, but most research remains at the laboratory scale. For broader adoption, advancements in manufacturing are essential. Because their high stability makes conventional methods like machining and casting difficult, additive manufacturing (AM) is emerging as an effective approach for fabricating refractory alloy components. However, AM's repeated non-equilibrium thermal cycles introduce undesired features (e.g. defects, anisotropic microstructures, and residual stresses), which are magnified due to RAs’ unique properties. This paper comprehensively reviews the state-of-the-art methods of AM for refractory alloys. It explores data analytics techniques to establish design rules based on multi-fidelity experimental and computational methods. Furthermore, it investigates integrated, collaborative efforts to harmonise standalone databases, information, knowledge, and predictive models at multi-physics, multi-stage, and multi-scale. Unlike the existing literature that focuses primarily on material systems or process fundamentals, this work provides an integrated perspective on AM of refractory alloys from a data analytics standpoint, highlighting the roles of integrated computational materials engineering (ICME), verification, validation, and uncertainty quantification (VV&UQ), and digital twin-driven qualification in overcoming data scarcity and accelerating rapid qualification.

Additive manufacturing↗
NASA NTRS2000

Test Cases for a Rectangular Supercritical Wing Undergoing Pitching Oscillations

Steady and unsteady measured pressures for a Rectangular Supercritical Wing (RSW) undergoing pitching oscillations have been presented. From the several hundred compiled data points, 27 static and 36 pitching oscillation cases have been proposed for computational Test Cases to illustrate the trends with Mach number, reduced frequency, and angle of attack. The wing was designed to be a simple configuration for Computational Fluid Dynamics (CFD) comparisons. The wing had an unswept rectangular planform plus a tip of revolution, a panel aspect ratio of 2.0, a twelve per cent thick supercritical airfoil section, and no twist. The model was tested over a wide range of Mach numbers, from 0.27 to 0.90, corresponding to low subsonic flows up to strong transonic flows. The higher Mach numbers are well beyond the design Mach number such as might be required for flutter verification beyond cruise conditions. The pitching oscillations covered a broad range of reduced frequencies. Some early calculations for this wing are given for lifting pressure as calculated from a linear lifting surface program and from a transonic small perturbation program. The unsteady results were given primarily for a mild transonic condition at M = 0.70. For these cases the agreement with the data was only fair, possibly resulting from the omission of viscous effects. Supercritical airfoil sections are known to be sensitive to viscous effects (for example, one case cited). Calculations using a higher level code with the full potential equations have been presented for one of the same cases, and with the Euler equations. The agreement around the leading edge was improved, but overall the agreement was not completely satisfactory. Typically for low-aspect-ratio rectangular wings, transonic shock waves on the wing tend to sweep forward from root to tip such that there are strong three-dimensional effects. It might also be noted that for most of the test, the model was tested with free transition, but a few points were taken with an added transition strip for comparison. Some unpublished results of a rigid wing of the same airfoil and planform that was tested on the pitch and plunge apparatus mount system (PAPA) showed effects of the lower surface transition Strip on flutter at the lower subsonic Mach numbers. Significant effects of a transition strip were also obtained on a wing with a thicker supercritical section on the PAPA mount system. Both of these flutter tests on the PAPA resulted in very low reduced frequencies that may be a factor in this influence of the transition strip. However, these results indicate that correlation studies for RSW may require some attention to the estimation of transition location to accurately treat viscous effects. In this report several Test Cases are selected to illustrate trends for a variety of different conditions with emphasis on transonic flow effects. An overview of the model and tests is given and the standard formulary for these data is listed. Sample data points are presented in both tabular and graphical form. A complete tabulation and plotting of all the Test Cases is given. Only the static pressures and the real and imaginary parts of the first harmonic of the unsteady pressures are available. All the data for the test are available in electronic file form. The Test Cases are also available as separate electronic files.

Bennett, Robert M.↗
DOE OSTI2024

The role of ion-scale micro-turbulence in pedestal width of the DIII-D wide-pedestal QH mode

The low-edge rotation, intrinsically ELM-free, and improved confinement wide-pedestal quiescent H-mode (QH-mode), discovered in DIII-D tokamak, has pedestal widths exceeding the EPED-kinetic-ballooning mode (KBM) model scaling typically by at least 25%. Ion-scale ($k_yp_s$ < 1) microturbulence and its role in setting the pedestal structure is investigated using the radially local δ$f$ gyrokinetic code CGYRO. The electromagnetic trapped electron mode (TEM) is unstable at the pedestal top, while plasma beta (β$_e$) is ∼60% below the KBM onset threshold and the electron temperature gradient mode is found to be unstable in the peak gradient region. Nonlinear simulation reveals that the ion-scale turbulence could produce electron energy flux consistent with the flux inferred from power balance at the pedestal top, with a reasonable variation of the local shearing rate; and the local neoclassical transport from NEO is dominant over the simulated turbulent transport in the ion energy flux channel. The simulated ion-scale turbulence produces much lower electron energy flux than inferred from experiment in the pedestal peak gradient region. A correction to the EPED-KBM pedestal width scaling is obtained based on the two-dimensional scan of pedestal top plasma beta (β$_e$) and normalized electron density and temperature scale lengths,${a}$/${L_n}_e$, ${a}$/${L_T}_n$using CGYRO linear simulations. Mode transitions among TEM, micro-tearing mode, ion-temperature gradient mode and KBM, are observed in the 2D scan at the pedestal top. A fixed normalized growth rate for these drift-type modes is taken to determine the pedestal width scaling, which shows good consistency with the QH experimental database on pedestal heights and widths. The onset of KBM instabilities and the local E × B shear suppression criterion set the lower and upper limit for the pedestal width of standard QH-mode, wide-pedestal QH-mode and type-I ELMy H mode. A potentially higher and wider pedestal is expected from the new scaling of pedestal width. This work presents an improved understanding of the ion-scale micro-turbulence of wide-pedestal QH-mode and sheds light on a promising scenario for future reactors, including ITER and beyond.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2008

Determining Exercise Strength Requirements for Astronaut Critical Mission Tasks: Reaching Under G-Load

The critical mission tasks assessments effort seeks to determine the physical performance requirements that astronauts must meet in order to safely and successfully accomplish lunar exploration missions. These assessments will determine astronaut preflight strength, fitness, and flexibility requirements, and the extent to which exercise and other countermeasures must prevent the physical deconditioning associated with prolonged weightlessness. The purpose is to determine the flexibility and strength that crewmembers must possess in order to reach Crew Exploration Vehicle controls during maneuvers that result in sustained acceleration levels ranging from 3.7G to 7.8G. An industry standard multibody dynamics application was used to create human models representing a 5th percentile female, a 50th percentile male, and a 95th percentile male. The additional mass of a space suit sleeve was added to the reaching arm to account for the influence of the suit mass on the reaching effort. The human model was merged with computer models of a pilot seat and control panel for the Crew Exploration Vehicle. Three dimensional paths were created that guided the human models hand from a starting position alongside its thigh to three control targets: a joystick, a keyboard, and an overhead switch panel. The reaching motion to each target was repeated under four vehicle acceleration conditions: nominal ascent (3.7G), two ascent aborts (5.5G and 7.8G) and lunar reentry (4.6G). Elbow and shoulder joint angular excursions were analyzed to assess range of motion requirements. Mean and peak elbow and shoulder joint torques were determined and converted to equivalent resistive exercise loads to assess strength requirements. Angular excursions for the 50th and 95th percentile male models remained within joint range of motion limits. For the 5th percentile female, both the elbow and the shoulder exceeded range of motion limits during the overhead reach. Elbow joint torques ranged from 10 N-m (nominal ascent) to 60 N-m (ascent abort). Shoulder joint torques ranged from 65 N-m (nominal ascent) to 280 N-m (ascent abort). Maximal equivalent exercise loads reached 30 lb in tricep extension, 9 lb in bicep curl, 110 lb in unilateral pullover and unilateral bench press for nominal conditions (lunar reentry), and 188 lb in unilateral pullover and unilateral bench press. The location of the pilot seat was found to be inadequately located to allow a 5th percentile female to reach the switches on the overhead panel. Elbow strength requirements were found to be well within population norms. Shoulder strength was found to be a limiting factor. Reaching under nominal ascent and lunar reentry conditions was found to require near maximal shoulder strength. Reaching under ascent abort conditions requires shoulder strength well beyond population norms. Pilot seats must adjust to accomodate a 5th percentile female. Exercise countermeasures must maintain maximal pullover and bench press strength to allow pilots to reach and operate controls during lunar reentry. Reaching will not be possible during ascent abort conditions. Flight controls should be built into armrests or flight control must be accomplished by autonomous systems during acceleration exceeding 4.6G.

Schaffner, Grant↗
NASA NTRSDate not supplied

Beyond Fair: Engagement, Data Usability, and Open Community Productivity through the NASA Open Science Data Repository

The FAIR principle (findable, accessible, interoperable, and reusable) governs the storage and sharing of NASA space biology and health data[1]. These guiding principles maximize reuse of data and the reproducibility of scientific findings. The NASA Open Science Data Repository (OSDR; an expansion of NASA GeneLab) was built on the FAIR principles and houses over 500 studies and close to 1000 datasets from decades of space life sciences experiments. OSDR embodies the FAIR principles through data governance that includes mediated, embargoed, and fully open access data. The FAIR data governance principles were recently proposed to be expanded to encompass a FAIREST framework for assessing research data repositories (FAIR + Engagement, Social connections, and Trust)[2]. FAIREST emphasizes the importance of data repositories engaging with the scientific community and gaining the trust of researchers regarding data quality. Trust also refers to the TRUST principles developed for assessment of digital repositories: Transparency, Responsibility, User Focus, Sustainability, Technology[3]. We present the “Open Science for Life in Space” Analysis Working Groups (AWGs) as evidence regarding the power of engagement, social connections, and trust which has enhanced OSDR’s capabilities and productivity. AWG members engage in two main activities. One, members provide feedback on OSDR scientific standards for data ingestion, curation, and reuse (study, subject and assay metadata; processing pipelines; dataset formats and uniformed structures for machine-readability). Two, AWG members collaborate to mine-reuse OSDR data to conduct scientific analysis. With nearly 800 active members, the AWGs have resulted in 32 publications re-using OSDR data and contributed many papers in two major special issues in Cell (2020) and Nature (2024). AWGs also serve as networking groups, facilitate social connections between researchers at all levels of experience, and also have a social online ‘Forum’ used to keep members informed on projects and opportunities. This community-centric, productive, and trustworthy data culture has resulted in a broader effect with international space agencies, academics, and the commercial space sector wanting to submit their data to OSDR. Ten studies of Inspiration 4 data were recently publicly released by OSDR, as were some JAXA human data. Coming up soon in OSDR are data submissions from the European Space Agency, Virgin Galactic PIs, and SpaceX Polaris Dawn. A major benefit of OSDR is the array of standardized and uniformly formatted data (which was developed through AWG member consensus), from which visualization tools, analysis tools, and machine learning models can be built or trained. This talk will cover the Multi-Study Visualization Tool, the Environmental Data Application, RadLab, and a UCSF-NSF funded knowledge graph biomedical health discovery tool ‘SPOKE’ currently being integrated with OSDR. OSDR also provides training programs in bioinformatics and machine learning to improve the scientific community’s awareness of data availability and to boost their ability to perform data analysis. The increasing engagement of the scientific community and the public with technologies powered by artificial intelligence (AI) heightens the need for data analysis to be transparent. The AI for Life in Space initiative leverages the data products provided in OSDR to train AI models, with an emphasis on explainable and trustworthy AI, which would not be possible without FAIR data and metadata. Overall, here we will demonstrate the importance for NASA life sciences data repositories to adhere to the FAIREST framework, by providing examples and success stories from different aspects of OSDR.

data↗
NASA NTRS2014

Large Meteoroid Impact on the Moon on 17 March 2013

Since early 2006, NASA's Marshall Space Flight Center has observed over 300 impact flashes on the Moon, produced by meteoroids striking the lunar surface. On 17 March 2013 at 03:50:54.312 UTC, the brightest flash of an 8-year routine observing campaign was observed in two 0.35 m telescopes outfitted with Watec 902H2 Ultimate monochrome CCD cameras recording interleaved 30 fps video. Standard CCD photometric techniques, described in [1], were applied to the video after saturation correction, yielding a peak R magnitude of 3.0 +/- 0.4 in a 1/30 second video exposure. This corresponds to a luminous energy of 7.1 × 10(exp 6) J. Geographic Information System (GIS) tools were used to georeference the lunar impact imagery and yielded a crater location at 20.60 +/- 0.17deg N, 23.92 +/- 0.30deg W. The camera onboard the Lunar Reconnaissance Orbiter (LRO), a NASA spacecraft mapping the Moon from lunar orbit, discovered the fresh crater associated with this impact by comparing post-impact images from 28 July 2013 to pre-impact images on 12 Feb 2012. The images show fresh, bright ejecta around an 18 m diameter circular crater, with a 15 m inner diameter measured from the level of pre-existing terrain, at 20.7135deg N, 24.3302deg W. An asymmetrical ray pattern with both high and low reflectance ejecta zones extends 1-2 km beyond the crater, and a series of mostly low reflectance splotches can be seen within 30 km of the crater - likely due to secondary impacts [2]. The meteoroid impactor responsible for this event may have been part of a stream of large particles encountered by the Earth/Moon associated with the Virginid Meteor Complex, as evidenced by a cluster of 5 fireballs seen in Earth's atmosphere on the same night by the NASA All Sky Fireball Network [3] and the Southern Ontario Meteor Network [4]. Assuming a velocity-dependent luminous efficiency (ratio of luminous energy to kinetic energy) from [5] and an impact velocity of 25.6 km/s derived from fireball measurements, the impactor kinetic energy was 5.4 × 10(exp 9) J and the impactor mass was 16 kg. Assuming an impact angle of 56deg from horizontal (based on fireball orbit measurements), a regolith density of 1500 kg/m(exp 3), and impactor density between 1800 and 3000 kg/m(exp 3), the impact crater diameter was estimated to be 8-18 m at the pre-impact surface and 10-23 m rim-to-rim using the Holsapple [6] and Gault [7] models, a result consistent with the observed crater.

Moser, Danielle E.↗
DOE OSTI2026

Long-term socioeconomic trends and climate variability as drivers of virtual water scarcity in China

Water scarcity can have far-reaching sectoral impacts beyond its physical location through the propagation of virtual water flows. Socioeconomic and hydroclimatic changes affect local and virtual water scarcity by altering availability and demand. Yet most studies of this phenomenon focus on volumetric footprints, and the few on water scarcity risk have not examined hydroclimatic variability beyond long-term trends. In this study, we ask how gross domestic product (GDP) and population changes, long-term meteorological trends, sea surface temperature (SST) patterns, and interannual meteorological variability affect water scarcity in China, both locally (through the local water scarcity risk index, LWSR) and remotely (through the virtual water scarcity risk index, VWSR). Counterfactual scenarios were compared in a regression-and-simulation framework, with the socioeconomic and meteorological drivers varying over 1923–2019 and the multi-regional input–output structure staying fixed at 2017. Relative to a 5 year baseline centered on 2017, GDP and population changes have induced a cumulative 17%–50% increase in LWSR and 13%–21% increase in VWSR, outweighing the effect of long-term meteorological trends. phase change in one of two examined SST patterns induce 4%–13% differences in LWSR and 1%–4% differences in VWSR. Interannual meteorological variability induces 10%–20% standard deviations in LWSR and 3%–7% in VWSR. The findings highlight the importance of using longer time series to accurately assess local and virtual water scarcity situations. Water scarcity management should prioritize socioeconomic factors when planning at century-long timescales and prioritize hydroclimatic factors at multidecadal or shorter timescales. water managers should consider interannual variabilities in LWSR and VWSR and plan for potential occurrences of extreme conditions.

climate variability↗
NASA NTRS2005

Mechanical and Structural Behavior of Granular Material Packed Beds for Space Life Support System Applications

Long-term human mission to space, such as living in International Space Station (ISS), Lunar, and Martian bases, and travel to Mars, must m ake use of Advanced Life Support Systems (ALSS) to generate and recycle critical life supporting elements like oxygen and water. Oxygen Gen eration Assembly (OGA) and Water Processor Assembly (WPA), critical c omponents of ALSS, make use of series of granular material packed beds for generation and recycling of oxygen and water. Several granular m aterials can be used for generation, recycling, processing and recovery of oxygen and water. For example, they may include soft bed media, e.g. ion exchange resins for oxygen generation assembly and hard bed media such as, activated alumina, magchem (Magnesium oxide) and activa ted carbon to remove organic species like ethanol, methanol, and urea from wastewater in Water recovery/processing assembly. These beds are generally packed using a plate-spring mechanism to provide sufficien t compaction to the bed media throughout the course of operation. This paper presents results from an experimental study of a full-scale, 3 8.1 cm (15 inches) long and 3.7 cm (1.44 inches) diameter. activated alumina bed enclosed in a cylinder determining its force-displacement behavior, friction mobilizing force, and axial normal stress distribu tion under various axially applied loads and at different levels of packing. It is observed that force-displacement behavior is non-linear for low compaction level and becomes linear with increase in compaction of the bed media. Axial normal stress distribution along the length of the bed media decreased non-linearly with increase in depth from the loading end of the granular media. This paper also presents experimental results on the amount of particulates generated corresponding to various compaction levels. Particulates generated from each of the tests were measured using standard US sieves. It was found that the p articulates and the overall displacement of the bed media increased with decrease in initial compaction of the bed media. This effect could be attributed to the greater tendency for inter-particle sliding/rub bing due to smaller internal friction angles, as seen from the shear tests, at lesser initial compacted levels. Upon unloading, it was obse rved that there was no change in displacement (especially rebounding) in the bed media. This effect could be attributed to the fact that th e porous activated alumina particles fracture/break upon increase in applied load (during loading phase) and occupy void spaces in between the material grains; thereby leading to settling of the media. The lo ad-displacement curve becomes more linear with increase in initial compaction of the bed media. It is concluded that compaction considerabl y affects the load-displacement behavior of the bed media. A series of tests were also conducted on the packed bed media to determine the f orce required to mobilize the friction between the bed media and the housing cylinder. The results from these tests showed the existence of significant friction between the bed media and the encasing stainles s steel cylinder. Further, it was found that friction effects were more pronounced for media with higher initial compaction. Internal frict ion of the granular media was measured using direct shear apparatus. It was observed that the internal friction increased with increase in initial compaction of the bed media. In this study, a computational m odel (CM) is also developed using finite element software ANSYS to verify experimental results obtained for the distribution of the axial n ormal stress and axial displacement along the length of the full-scal e activated alumina bed media. In the computational model, the granular material is considered to have appropriate failure and frictional c ontact exists between the wall and the granular media. It is observed that the model predicts results closely with the experimental method. The compational results show that the axial normal stress distribution along the length of the activated alumina media decreases non-linea rly from the loading end and is negligible beyond a certain depth. Th is can be attributed to the existence of friction between the walls and the media and that the friction takes up most of the applied load.

Malla, Ramesh B.↗
DOE OSTI2022

Assessing the New Home Market Opportunity: Case Study and Cost Modeling for Solar and Storage in 2030

Residential solar and storage markets are growing in the United States. With approximately 1 million new homes constructed every year, this represents a significant opportunity for solar and storage installations. Some homebuilders have begun to build new homes with solar and storage included as a standard offering. It is not clear how solar and storage is incorporated into the new construction process and at what cost. Further, it is unclear what barriers or opportunities exist to scale this model nationwide. To fill this gap in the literature, this research conducts a case study of Mandalay Homes' new solar and storage community in Arizona to gather lessons learned. From this foundation, we further generate a set of pathways to reduce install costs and expand solar and storage market penetration in this sector. To model existing and 2030 solar and storage costs, we use the National Renewable Energy Laboratory's (NREL's) bottom-up cost model. This modeling is further informed by 12 interviews conducted with new home builders, solar contractors, and other subject matter expert organizations. Our case study analysis generated three key considerations for other homebuilders including: 1. Educating local permitting, inspection, and in some cases utility officials on solar and storage products, designs, and code compliant building practices may be required. The need for education may decline as more local governments and utilities review and approve solar and storage projects. 2. Incorporating solar and storage systems into the homebuilding process can add complexity and related coordination challenges. This does not need to result in home construction delays, but can result in costly contractor "dry runs" to construction sites. 3. Deploying solar and storage at the time of new construction has significant economies of scale, which can improve the value proposition of the systems. The case study, extant literature, and interviews were used to model both existing and future solar and storage installation costs at time of new construction. Here, we find three key cost reduction opportunities relating to solar and battery storage hardware, customer acquisition, and overhead. If future contractors can maximize the cost reduction opportunities outlined here, residential new construction costs could decline by 8 - 25% by 2030, depending on the modeled scenario. Though we expect costs to decline through 2030, it is unclear which of these scenarios may ultimately appear. Interviewees further identified a variety of barriers across each cost category that could temper the savings shown here. At the same time, interviewees described several pathways to scale the new construction solar and storage market, beyond installation cost savings. Interviewees confirmed that changes in finance, rate design, resilience policies, deployment mandates, and DER aggregation could all support more market adoption than seen today. These findings suggest that there are significant opportunities to expand new construction markets and this research can serve as a baseline to assess progress in this segment through 2030.

14 SOLAR ENERGY↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Composition dependence of atomic order in strain-relaxed, metastable GeSn alloys

Extended x-ray absorption fine structure (EXAFS) measurements of single-crystal Ge/GeSn radial heterostructure nanowires are used to examine the effects of composition on both short-range order (SRO) and longer-range disorder in GeSn alloys. GeSn has prompted significant interest because it can achieve a direct band gap for sufficient Sn concentrations beyond the equilibrium solid solubility limit in an all-group IV system. Short-range order in this material is particularly interesting as it has been predicted to affect the band gap independent of average composition or strain effects. By independently controlling the Sn composition and GeSn thickness during chemical vapor deposition of misfitting GeSn shells around ultrathin, elastically compliant, Ge core nanowires, the elastic misfit strain in the GeSn is minimized for Sn compositions over the studied range ≈Ge 0.96 Sn 0.04 to Ge 0.88 Sn 0.12 . The degree of SRO was found to decrease with increasing Sn composition. Additionally, damping of the EXAFS signal was observed as the Sn content increased, particularly for increasingly distant atomic shells about the absorbing atom, even for scattering paths not involving Sn atoms. This result is quantified as an increase in the mean-squared relative displacement parameters of the shells. These measurements reveal the accommodation of local strain due to the presence of the highly size-mismatched Sn atoms in the Ge diamond cubic lattice (≈14%), which may have effects on the band structure of the material in addition to the influence of short-range atomic order. Comparison among the nanowire samples allows for calculation of the topological rigidity parameter, a ∗∗ , for the first-neighbor bond lengths. Furthermore, these exhibit chemically distinct values for Ge-Ge, Ge-Sn, and Sn-Sn, and they are consistent with the value a ∗∗ = 0.75 ± 0.07 confirming the general applicability of the model to alloys with both large amounts of natural misfit strain and the potential for short-range order.

Crystal structure Semiconductors Transmission elec↗
DOE OSTI2020

Fleet-wide Electrification Impacts Assessment for the Valley Transportation Authority

This report explores the long-term electrification opportunities for the Valley Transit Authority’s (VTA) transit bus fleet. The potential for transit bus electrification at VTA as well as the economic impacts of partial and complete electrification are explored. We use the Revenue Operation and Device Optimization model to determine the optimal charging, operation and lowest capital and operating cost solution to achieve different levels of electrification to meet their existing routes. This study finds that, relying on only depot charging, around 70% of the daily trips by VTA’s transit bus fleet can be replaced with battery electric buses (BEBs) today. The benefits and drawbacks of five methods for improving the electrification potential beyond that achievable with only depot charging are discussed including (1) increase charger power, (2) purchase of larger vehicle batteries, (3) en-route charging, (4) purchasing additional buses and swapping them to enable the existing routes/blocks1 to be met, and (5) route/block redesign. A strategy is developed to enable full fleet electrification by increasing charger power or allowing intraday charging as a proxy for the options mentioned above. This method allows us to develop an understanding of the impacts and trade-offs of full fleet electrification. Two charging strategies are examined. Immediate charging, when the bus is charged as soon as it arrives at a depot or en-route charging station, and smart charging, which uses a controller to determine the best times to charge to achieve the lowest charging cost, while maintaining the same trip schedules. Smart charging is effective at reducing the peak power consumption, which can be reduced by between 31% and 65% compared to immediate charging. This translates directly to lower electricity demand charges and lower costs for possible distribution system upgrades. The total lifetime net present value (NPV) costs for different scenarios are presented in Figure ES-1. Scenarios are separated into three sections. The first stacked bar on the left is the base case (business-as-usual) where all buses are diesel hybrids, the next four bars include partial and full fleet electrification utilizing only immediate charging, and the last four bars include partial and full fleet electrification utilizing smart charging. The results show that smart charging scenarios are within ±4% of the lifetime NPV cost of the diesel-hybrid only (business-as-usual) scenario. The scenarios with full fleet electrification (i.e., including intraday charging) are 4% lower cost and those with partial fleet electrification (i.e., without intraday charging) are 2%–3% higher. However, it is important to note that the intraday charging scenarios do not include any additional costs for the equipment necessary to achieve intraday charging (e.g., additional chargers, larger batteries, new route design). Additionally, it is worth noting that the Low Carbon Fuel Standard (LCFS) credit received for implementing electric buses is essential to achieving these results.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Effect of Anoxic Iron Corrosion on WIPP Brine Geochemistry FY23 Final Report (U)

A 280-day study was completed to evaluate the effect of zero-valent iron (Fe 0 ) on the Waste Isolation Pilot Plant (WIPP) brine geochemistry under anticipated reducing conditions. Hydrogen (H 2 ) gas is expected to be present in the repository after closure due to the anoxic corrosion of a vast quantity of iron contained in the waste forms disposed at WIPP; therefore, a background argon atmosphere containing H 2 was chosen for this study. WIPP groundwater brine pH and E h will impact the mobility and fate of plutonium within the repository. Modeling and laboratory results for Castile WIPP brine indicate that equilibrium fa values relative to the standard hydrogen electrode (SHE) are 40 mV more reducing (i.e., more negative) than those for Salado WIPP brine (-480 mV vs. -440 mV, respectively) because of the higher pH of the Castile brine (pH 9 .3 for Castile vs. pH 8.8 for Salado). The E h and pH data were corrected for the effects of high ionic strength. The experimental results for both brines are consistent with thermodynamic predictions using OLI Systems' Mixed Solvent Electrolyte chemical equilibrium model. The measured and corrected pH and E h data from this study are provided in Table ES-I and Table ES-2, respectively. The experimental study, with four test conditions in triplicate, was performed in a dual glovebox with a nominally 3 vol.% H 2 in argon atmosphere (target H 2 range: 3 ± I vol.%). Simulants containing MgO only ( experimental control) and MgO+Fe 0 (WIPP base case) were prepared for both the Salado and Castile brines. MgO was included in all simulants to account for the use of bulk magnesium oxide in the WIPP repository. Fe 0 was included in some simulants to incorporate the effects of the anoxic corrosion of iron and in-situ hydrogen generation in the study. The brine compositions were developed by Sandia National Laboratory (SNL; Xiong, 2008) and have been used in previous WIPP evaluations. The test method (agitation, etc.) is partially based on ASTM D3987-12. Twelve rounds of periodic measurements of pH and E h were performed over the course of the study. Chemical analysis results for liquids and solids (ICP-MS, ICP-ES, IC Anion, TIC, SEM-EDX) are consistent with the pH, E h , and thermodynamic modeling results. This study included the following conditions that deviate from anticipated post-closure conditions following brine intrusion, but were selected to facilitate bench-scale testing to validate modeling of pH and E h for the post-closure WIP P repository: an anoxic glove box atmosphere containing ≤ 4 vol. % H 2 vs. substantially higher H 2 gas concentrations assumed in the WIPP Performance Assessment (PA); a significantly higher liquid-to-solid test ratio compared to the much lower phase ratio anticipated in the WIP P repository; agitation of the simulant bottles to maximize mass transfer; and finally the use of Fe 0 reagents having a much greater surface area than expected in the WIP P repository. Non-representative conditions were chosen for various reasons such as: to provide bounding conservative results, to provide a margin of safety for testing, or to facilitate simulant sub-sampling and analysis. In a parallel effort, aqueous electrolyte thermodynamic models were developed for the synthetic Salado and Castile brines to inform the experimental design, facilitate laboratory data interpretation, and allow extension of evaluations beyond the parameters tested. Thermodynamic modeling simulations including the MgO and Fe 0 additives that are directly relevant to the experimental measurements (e.g., pH calibration curve, ORP corrections) are included in this report. The measured fa of the simulants was close to the OLI model predictions for both brines and was largely controlled by the background H 2 partial pressure in the vapor phase as well as H 2 generated in situ in the aqueous phase by the Fe 0 corrosion. The H 2 gas-phase concentration tested and thermodynamically evaluated was much lower than is assumed in the WIPP PA; however, H 2 (g) concentrations significantly below this level are still predicted to result in very reducing conditions. In conclusion: • The experimental results are consistent with thermodynamic model predictions for fa, pH, and the effects of high ionic strength. • Evidence to date suggests that the H2 concentration in the glovebox atmosphere ultimately determined the final E h values of the simulants and resulted in highly reducing conditions. As a result, little difference was observed between the control simulants containing only MgO and the WIPP base-case simulants that contained MgO and Fe 0 . • This test methodology is recommended for future studies evaluating WIPP repository conditions. The methodology includes: (1) background H 2 in argon with agitation ( or could alternatively include in-situ-generated H 2 in sealed bottles); (2) carefully measured and corrected ORP data ( with much effort focused on allowing the probes to fully stabilize); and (3) ionic-strength-corrected pH data. Other best practices, such as simulant sparging/handling, ORP probe replacement, etc., should also be considered. • The coupling of experimental studies and thermodynamic modeling is also highly recommended because these methods inform and direct one another leading to greater confidence in and understanding of the results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

The Uniform Methods Project: Smart Thermostat Evaluation Protocol

A smart thermostat is an internet-connected device that controls home heating, ventilation, and air-conditioning (HVAC) equipment and can automatically adjust temperature set points to optimize performance and achieve energy savings. Smart thermostat features often include two way communication, occupancy detection (such as geofencing and occupancy sensors), schedule learning, and seasonal optimization algorithms. Smart thermostats can control most conventional HVAC systems, including central air conditioners, heat pumps, and forced air furnaces. Several types of residential utility programs offer smart thermostats as replacements measures. Working with smart thermostat vendors, utilities can offer separate optimization programs to produce energy savings beyond those achieved by installing a smart thermostat. From an evaluation perspective, smart thermostat programs have several noteworthy features. First, the energy savings from a smart thermostat may change over the life of the device. As a smart thermostat is connected to the internet, original equipment manufacturers can update the thermostat software to improve the thermostat's energy efficiency. Likewise, users can adjust the thermostat settings and schedules over time in response to changes in weather, thermal comfort, energy prices, or preferences for energy efficiency. Additionally, many thermostat manufacturers offer seasonal optimization programs that recommend changes or make minor, automated adjustments to the thermostat settings to improve energy efficiency. These opt-in programs are now standard offerings for many smart thermostat manufacturers and provided at no additional cost to users. The potential for software updates and continuous optimization and the evolving nature of user interactions mean future energy savings may differ from first-year savings and the energy savings of smart thermostats may need to be evaluated more than once. Second, smart thermostats often have small unit energy savings relative to a home's total energy consumption, especially in comparison to whole- home retrofit programs. This can make it difficult to detect the smart thermostat savings in billing or advanced metering infrastructure (AMI) meter consumption data. For example, as cooling loads in many regions average about 20% of annual electricity consumption, smart thermostat savings of 10% of cooling energy use would equate to a 2% reduction in home electricity consumption. Evaluators should use regression analysis of whole-home billing consumption or advanced metering infrastructure (AMI) meter consumption data to evaluate smart thermostat savings because, as explained at greater length below , these data are usually available to evaluators and regression can control for the impacts of weather and other potentially confounding factors on a home's energy consumption. Finally, as with other energy efficiency programs, participation in smart thermostat programs is self-selective. As discussed at greater length below , smart thermostat participants tend to be, among other things, younger, higher-income, and more likely to adopt electric vehicles (EVs) and internet connected devices than nonparticipants. These differences are often unobservable to the evaluator and correlated with a home's energy consumption, creating the potential for bias in estimating savings. Due to the small unit savings of thermostats, errors and biases from self-selection that may not be very consequential when evaluating a whole- home retrofits (e.g., ±2% of home electricity consumption) can have a major impact when evaluating the savings and cost-effectiveness of smart thermostat programs. A percentage point change in the estimated savings could affect the cost-effectiveness of a program. This means it is important for evaluators to assess and to minimize the potential for error from selection bias in estimating smart thermostat program savings. The Uniform Methods Project provides model protocols for determining energy savings and demand reductions that result from specific energy efficiency measures implemented through state and utility programs. In most cases, the measure protocols are based on a particular option identified by the International Performance Verification and Measurement Protocol ; however, this work provides a more detailed approach to implementing that option. Each chapter is written by technical experts in collaboration with their peers, reviewed by industry experts, and subject to public review and comment. The UMP protocols can be used by utilities, program administrators, public utility commissions, evaluators, and other stakeholders for both program planning and evaluation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗