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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Age Relationships of Large-Scale Troughs and Impact Basins on Vesta

The Dawn mission at asteroid 4 Vesta revealed two sets of enormous troughs with one set spanning around two-thirds of the equator and the other set located in the northern hemisphere. It has been shown that the equatorial and northern troughs are concentric around the Rheasilvia and Veneneia impact basins, respectively. This spatial relationship is the main argument for the two sets of troughs to be formed directly by, and simultaneously with the basin-forming impacts. However, the temporal relationships of the troughs and how they compare to the impact basins have never been documented.

Hiu Ching Jupiter Cheng↗
NASA NTRSDate not supplied

Perceived Similarity Predicts Viable Relationships and Team Performance

Conditions expected for future space exploration require an expanded understanding of interpersonal compatibility. Limited research has examined interpersonal perception at the dyadic level and how these perceptions shape relationships and team performance over time. We investigated the extent to which a novel approach for assessing interpersonal compatibility - focused on interpersonal perception and perceived similarity between dyads - predicts the viability of relationships and team performance over time in simulated space crews.

Jessica Chackoria↗
NASA NTRS2021

Thermoelectric System Economics - The Apex: New Paradigms in Manufacturing and Interface Performance Relationships Driving System Cost Optimizations

Thermoelectric energy recovery systems require cost-optimized designs with high thermal and thermoelectric (TE) performance to surmount common commercialization barriers controlling the acceptance of thermoelectric generator (TEG) systems. Recent work has addressed this requirement with new analytic tools and paradigms that allow integrated TEG cost-performance analysis and optimization. New work herein has identified the existence of optimized TE element design (i.e., TE element length) for minimizing TEG cost and provides design guidelines associated with critical thermal and electrical contact resistance effects and TE manufacturing sensitivities. Once optimum hot-side heat flux criteria are satisfied, this work highlights the tradeoffs between interface resistance effects and manufacturing cost effects in determining optimum-cost TE element lengths, and then quantifies the increase in optimum-cost TE lengths as manufacturing costs become more sensitive to TE element lengths. Optimized TE element design criteria and key non-dimensional design parameters (i.e., [𝐶′′′LTE/𝐶′′], [TE/con], [con/(TE,aveLTE)]) driving the design are presented and explained showing the interdependencies between manufacturing cost parameters and thermal and electrical interface impacts on integrated TE cost-performance analysis and design. Comprehensive TEG system cost-performance relationships clearly demonstrate the two parameters that most greatly impact the TEG system cost are heat exchanger costs ($/(W/K)) and TE hot side heat flux. Reducing heat exhanger cost from $1/(W/K) to $0.5/(W/K) can decrease TEG system cost by $2/W to $4/W depending on TE hot side heat fluxes from 4-10 W/cm2. The impact of TE hot side heat flux on TEG system cost is larger; reducing TE system cost by factors of 2-4 as TE hot side heat flux increases from 4 W/cm2 to high levels around 18 W/cm2. The levels of thermal contact resistance and electrical contact resistance required to even approach the critical TEG system cost level of $1/W are characterized by con = 1.0 x 10-10 -m2 and r = 0.1, respectively. This not only lowers TEG costs, but it also makes the TEG system costs less sensitive to TE manufacturing dependences on TE element length. New design paradigms and relationships create holistic, integrated TE performance-cost models that enhance understanding of crucial interrelationships between component costs, TE design parameters and material properties, heat exchanger design parameters, interfacial heat flux, and now thermal and electrical interface effects in minimizing TEG system costs.

Hendricks, Terry J.↗
NASA NTRSDate not supplied

Assessing the Relationships Between Sensorimotor Biomarkers and Post-Landing Functional Task Performance

Spaceflight drives adaptive changes in healthy individuals appropriate for sensorimotor function in a microgravity environment. These changes are maladaptive for return to earth's gravity. The inter-individual variability of sensorimotor decrements is striking, although poorly understood. The goal of this study is to identify a set of behavioral, neuroimaging and genetic measures that can be used to predict early post-flight performance on a set of sensorimotor tasks. Astronauts are recruited who previously participated in sensorimotor field tests and/or posturography soon after long-duration spaceflight. Behavioral tests include assessments of sensory dependency and adaptability. Visual dependency involves treadmill walking while viewing a moving virtual visual scene. Vestibular thresholds are measured while seated during lateral translations. Proprioception dependency is measured during one-legged stance on a horizontal air-bearing surface. Ground assessment of adaptability is performed (1) during treadmill walking with a virtual linear hallway and a moving walking surface, and (2) during multiple trials of navigating an obstacle course while wearing reversing prisms. The neuroimaging tests will characterize individual differences in regional brain volumes (using Structural MRI) and white matter microstructure (using Diffusion Tensor Imaging) to serve as potential predictors of adaptive capacity. The genetic tests will utilize saliva samples to examine variations in four genes chosen because of their ability to differentiate sensorimotor adaptation ability in a normative population, including Catechol-O-methyltransferase (COMT), Dopamine Receptor D2 (DRD2), Brain-derived neurotrophic factor (BDNF) and the α2-adrenergic receptor. Twenty-one ISS crewmembers have been tested to date, including 6 from this past year after testing resumed post-COVID. This cohort includes 9 first-time fliers, 4F, and mission durations lasting 182 ± 32 days, mean ± std. We are utilizing a combination of three post-flight functional task outcomes: tandem walk, recovery from fall and dynamic posturography. There is considerable variability among the post-flight performance outcomes for the 21 participants to date. Based on a partial sample using an ordinal scale survey, 80% indicated their ability to perform functional tasks were more impacted postflight relative to inflight with 50% indicating they needed to restrict movements for a longer period postflight relative to inflight. While there is a strong association within tests obtained at different R+0 timepoints, by R+24 hr performance on one post-flight test does not necessarily correlate with performance on other post-flight tests. There are apparent relationships between individual measures and specific post-flight outcome measures; however, additional data is needed to draw conclusions. Preliminary statistical analysis indicates combining biomarkers will increase predictive power and this will be explored with future analyses. Our preliminary findings underscore the importance of a comprehensive post-flight test battery including different types of tasks with varying sensory feedback. We expect that understanding the relationships between these sensorimotor biomarkers and post-flight functional task performance will improve both our understanding of the individual variability and our strategy to optimize sensorimotor countermeasures.

S J Wood↗
NASA NTRS2022

An Analysis of Spatio-Temporal Relationship between Satellite-Based Land Surface Temperature and Station-Based Near-Surface Air Temperature over Brazil

A better understanding of the relationship between land surface temperature (Ts) and near-surface air temperature (Ta) is crucial for improving the simulation accuracy of climate models, developing retrieval schemes for soil and vegetation moisture, and estimating large-scale Ta from satellite-based Ts observations. In this study, we investigated the relationship between multiple satellite-based Ts products, derived from the Atmospheric Infrared Sounder (AIRS) and the Moderate Resolution Imaging Spectroradiometer (MODIS) onboard Aqua satellite, and Ta from 204 meteorological stations over Brazil during 2003–2016. Monthly satellite-based Ts products used in this study include: (1) AIRS Version 6 with 1° spatial resolution, (2) AIRS Version 7 with 1° spatial resolution, (3) MODIS Collection 6 with 0.05° spatial resolution, and (4) MODIS Collection 6 with 1° spatial resolution re-sampled from (3) for a direct comparison with AIRS products. We found that satellite-based Ts is lower than Ta over the forest area, but higher than Ta over the non-forest area. Nevertheless, the correlation coefficients (R) between monthly Ta and four Ts products during 2003–2016 are greater than 0.8 over most stations. The long-term trend analysis shows a general warming trend in temperatures, particularly over the central and eastern parts of Brazil. The satellite products could also observe the increasing Ts over the deforestation region. Furthermore, we examined the temperature anomalies during three drought events in the dry season of 2005, 2010, and 2015. All products show similar spatio-temporal patterns, with positive temperature anomalies expanding in areal coverage and magnitude from the 2005 to 2015 event. The above results show that satellite-based Ts is sensitive in reflecting environmental changes such as deforestation and extreme climatic events, and can be used as an alternative to Ta for climatological studies. Moreover, the observed differences between Ts and Ta may inform how thermal assumptions can be improved in satellite-based retrievals of soil and vegetation moisture or evapotranspiration.

land surface temperature↗
NASA NTRS2022

Idaho Wildfires II: Assessing the Relationship Between Drought Indicators and Wildfire Risk to Enhance Hazard Modeling and Inform Mitigation Planning

The western United States has experienced twenty years of increased and prolonged drought which have exacerbated wildfire hazards. These jeopardize population centers through increased risks to ecosystem services, local economies, and livelihoods. The Idaho Office of Emergency Management, Water Resources, and Department of Lands are seeking methods to dynamically monitor these conditions and update models that inform hazard mitigation planning and resource allocation. Towards this, these agencies partnered with NASA DEVELOP to produce drought-enhanced wildfire hazard models. Part of a two-term project, the two teams revised the state’s static wildfire hazard model with refined data layers and remotely-sensed data to reflect dynamic ecosystem responses to drought conditions and wildfire potential. Our team distinguished between rangeland and forestland ecosystems, and investigated relationships between drought metrics and vegetation condition using TerrSet Earth Trends Modeler. This analysis determined that total precipitation at a 5-month lag interval (r 2 = 0.72) along with the Evaporative Stress Index (r 2 = 0.69); and precipitation at a 5-month interval (r 2 = 0.42) were important drivers in rangeland and forestland, respectively. These driver variables were incorporated into a temporally dynamic wildfire hazard map. Our team used linear regression to correlate hazard ratings with wildfire frequency. For the year 2020, neither the enhanced hazard model (p < 0.10, r 2 = 0.01) nor the state’s static model (p < 0.05, r 2 = 0.03) were strongly correlated with actual wildfire frequency as they expressed an inverse relationship between wildfire hazard and frequency. This suggests wildfire occurrence is complex and not necessarily driven by the variables used.

Wildfire↗
NASA NTRSDate not supplied

Exploring the Relationship Between Science Funding and Science Productivity on Extended Missions

Introduction: The goal of this summer internship research project was to explore the relationship between the level of funding for science team research and science productivity for planetary spaceflight missions. The productivity and funding for the prime and extended missions were compared when possible. Determining the actual rather than anecdotal relationship between the level of science team funding and their productivity will help determine the adequacy of science team funding. Additionally, determining whether productivity increases or decreases over time (within missions, or within the years between different missions) provides insights into ongoing trends. This project was conducted using data from 11 extended missions within the Planetary Science Division. The main goals of this project were to 1) quantify the level of productivity of the science team during the extended portion of each mission, 2) compare the level of productivity between different types of missions, and 3) compare the level of productivity between the prime missions and extended missions. Methodology: The central metric enters around the “publication rate” of each mission. This rate is normalized in a variety of ways, including the number of publications per year, per Co-I, and per instruments. For the most part, this data was attainable through mission websites, team rosters, and data collected from previous projects. The publication data for this project utilized the SAO/NASA Astrophysics Data System, and it consisted of a search for any papers from the extended mission that had a co-investigator as an author. The time period for these searches also included an additional two years after the end of the extended mission to account for additional time it typically takes to finish data analysis and publish papers. Data from prime missions was collected from a previous project that measured similar metrics for the same missions. When comparing the different types of missions, three factors were used: mission size, dates of the prime and extended missions, and the type of the mission (rover, flyby, orbiter, or lander). To determine mission size, missions were compared by the number of Co-I’s on the mission, the number of instruments in the payload, and the mission class. Findings: On average, prime mission publication rates were generally higher than those of extended missions. Out of the nine missions used for this comparison, six had a higher prime mission publication rate and three had a higher extended mission publication rate. This distinction was interesting to observe, but it should be noted that the methodology for determing the number of published papers differed for the prime missions and the extended missions Discovery missions were found to be the most scientifically productive. Additionally, more recent extended missions tend to possess greater productivity. When comparing missions of different types, it was found that orbiters were much more productive than other types of missions. Future Work: There are a number of opportunities to extend and improve on this project in the future. Even though the metrics used were the same, the prime mission data could be recollected from the same sources as the extended mission data (Astrophysics Data System) to insure greater consistency. The impact level of the publications could also be accounted for, and financial data could be used to compare teams with different levels of funding. Additionally, more missions could be examined to increase the sample size of these comparisons, especially the comparison of different mission types which had an incredibly small sample size for some categories.

Cameron Maxwell Thompson↗
NASA NTRSDate not supplied

The Relationship Between Two Methods for Estimating Uncertainties in Data Assimilation

This note examines the relationship between two apparently unrelated methods for estimating error statistics or uncertainties of relevance to data assimilation. The first method is due to (Desroziers et al., 2005, Q. J. R. Meteorol. Soc., 131, 3385–3396; referred to as DBCP hereafter) and relies on residual statistics readily available from data assimilation applications. The second method, the three- cornered hat (3CH) developed by Gray and Allan (1974, IEEE 28th Annual Symp. Freq. Control, 243–246), only recently applied to atmospheric sciences, uses three data sets and can derive estimates of relevant error uncertainties as well. The usefulness of both methods lies in them not requiring knowledge of the true value of the quantities at play. DBCP derives its results by relying explicitly on the constraints as- sociated with the data assimilation minimization problem; 3CH is general and its estimates hold as long as errors in the three data sets of choice are uncorrelated. Establishing the relationship between the methods requires applying the 3CH approach to the same observation, background, and analysis data sets used by DBCP. In this case, the same assumptions of DBCP on residual errors allow for cancellation of error cross–covariance terms in 3CH such that two of its corners derive identical estimates for observation and background error covariances as those of DBCP. The error cross–covariance terms associated with the third corner are shown to add up to twice the analysis error covariance so that the 3CH estimate for the third corner recovers the negative of the analysis error covariance. Illustrations of these findings are provided by deriving uncertainties for radio occultation bending angles.

Ricardo Todling↗
NASA NTRS2023

Spatial and Temporal Characterization of Cyanobacteria Blooms in the Mississippi Sound and Their Relationship to the Bonnet Carré Spillway Openings

During the spring and summer of 2019, an unprecedented cyanobacterial harmful algal bloom (cyanoHAB) was responsible for beach advisories on 25 beaches along the Mississippi Sound for over 3 months. Due to the preceding heavy rainfall and flooding within the Mississippi River watershed, for the first time in history, the Bonnet Carré Spillway (BCS) opened twice in one year during 2019. The coastal cyanoHAB coincided with the second BCS opening. The main objectives of this study were: (1) to investigate the potential for using the National Aeronautics and Space Administration (NASA) ocean color standard Cyanobacteria Index (CIcyano) algorithm to characterize the spatial and temporal extent of the 2019 cyanoHAB; (2) to couple the CIcyano data with river discharge, salinity, and modeled-wind data to study the conditions leading to the cyanoHAB and factors aiding the advection and persistence of the bloom within the Mississippi Sound, including a possible relationship to the BCS; (3) to further investigate the relationship with the BCS by repeating the methods using data from 2018, which was a year when the BCS was opened but no evidence of cyanoHABs was reported along the Mississippi coast. Weekly means and monthly frequency CIcyano images, river discharge, salinity, and modeled-wind data from February to September of 2018 and 2019 were analyzed, which coincide with three BCS openings. In March 2018, a cyanobacteria bloom was observed within Lake Pontchartrain coinciding with the BCS opening; however, the month-long bloom was contained to the lake. Two distinct cyanoHABs were observed in 2019 and both blooms were advected into the Mississippi Sound, and likely contributed to the 3-month-long beach water advisories of 2019 along the Mississippi coastline. From March to mid-July 2019, salinity at stations within the Mississippi Sound was consistently near zero indicating high levels of freshwater. During that time, winds were predominantly northwestward, preventing the BCS waters from flushing into the Mississippi Shelf and resulting in BCS waters remaining longer within the estuarine lakes and Mississippi Sound. Although the BCS had an undeniable impact on the presence of the coastal cyanoHAB of 2019, other variables including wind direction, water flow, mixing, and persistence of freshwater within the Sound can determine the intensity and extent of the cyanoHABs. Coupling in situ phytoplankton information from freshwater water bodies to the marine continuum along with water flow, wind data, and satellite imagery could help identify cyanoHABs at early stages and forecast their trajectory and potential impacts on coastal areas.

Bonnet Carré Spillway↗
NASA NTRS2024

Assessing the Relationships Between Sensorimotor Biomarkers and Post-Landing Functional Task Performance

Spaceflight drives adaptive changes in healthy individuals appropriate for sensorimotor function in a microgravity environment. These changes are maladaptive for return to earth's gravity. The inter-individual variability of sensorimotor decrements is striking, although poorly understood. The goal of this study is to identify a set of behavioral, neuroimaging and genetic measures that can be used to predict early post-flight performance on a set of sensorimotor tasks. Astronauts are recruited who previously participated in sensorimotor field tests and/or posturography soon after long-duration spaceflight. Behavioral tests include assessments of sensory dependency and adaptability. Visual dependency involves treadmill walking while viewing a moving virtual visual scene. Vestibular perceptual thresholds are measured while seated during lateral translations. Proprioception dependency is measured during one-legged stance on a horizontal air-bearing surface. Ground assessment of adaptability is performed(1) during treadmill walking with a virtual linear hallway and a moving walking surface, and (2) during multiple trials of navigating an obstacle course while wearing reversing prisms(adaptive Functional Mobility Test, aFMT). The neuroimaging tests will characterize individual differences in regional brain volumes (using Structural MRI) and white matter microstructure(using Diffusion Tensor Imaging) to serve as potential predictors of adaptive capacity. The genetic tests will utilize saliva samples to examine variations in four genes chosen because of their ability to differentiate sensorimotor adaptation ability in a normative population, including Catechol-O-methyltransferase (COMT), Dopamine Receptor D2 (DRD2), Brain-derived neurotrophic factor (BDNF) and the α2-adrenergic receptor. Twenty-seven ISS crewmembers have been tested to date, including 6 from this past year. This cohort includes 10first-time fliers, 6F, and mission durations lasting 178.6 ± 30.5 days, mean ± std. We are utilizing a combination of three post-flight functional task outcomes: tandem walk, recovery from fall and dynamic posturography. There is considerable variability among the post-flight performance outcomes for the 27participants to date. Based on a partial sample using an ordinal scale survey, 70% indicated their ability to perform functional tasks were more impacted postflight relative to inflight with 50% indicating they needed to restrict movements for a longer period postflight relative to inflight. While there is a strong association within tests obtained at different R+0 timepoints, by R+24 hr performance on one post-flight test does not necessarily correlate with performance on other post-flight tests. There are apparent relationships between individual measures and specific post-flight outcome measures, e.g., the cumulative time to complete the aFMT is significantly correlated to pre-to-post-flight changes in tandem walk (rho= 0.64, p = 0.001). Preliminary statistical analysis indicates combining biomarkers will increase predictive power and this will be explored with future analyses. Our preliminary findings underscore the importance of a comprehensive post-flight test battery including different types of tasks with varying sensory feedback. We expect that understanding the relationships between these sensorimotor biomarkers and post-flight functional task performance will improve both our understanding of the individual variability and our strategy to optimize sensorimotor countermeasures

S J Wood↗
DOE OSTI2025

ClimGen: Learning the Forcing-Response Relationship in Climate System

Solar Radiation Management (SRM) is emerging as a potential geoengineering strategy to address the anthropogenic impact on climate, but its effective implementation requires an iterative and large ensemble of highly accurate and efficient climate projections. Traditional climate projections rely on executing computationally demanding and time-consuming numerical climate models. Recent advances in machine learning (ML) aim to enhance these approaches by emulating traditional methods. In this work, we propose a novel framework for directly learning the relationship between solar radiation flux at the top of the atmosphere and the corresponding surface temperature response. To evaluate the feasibility of this direct ML-based projection, we developed a dataset using an intermediate complexity model, incorporating a comprehensive suite of different forcing patterns and evaluation metrics to rigorously assess the ML model’s performance. We introduce a Conditional Denoising Diffusion Probabilistic Model (cDDPM) for this task, which demonstrates encouraging skill in representing climate statistics under previously unseen forcing patterns. This approach provides a promising pathway for direct climate projections by accurately learning the forcing-response relationship, with a wide range of applications in impact mitigation, emissions policy design, and SRM strategies.

Chen, Tse-Chun [BATTELLE (PACIFIC NW LAB)] (ORCID:↗
DOE OSTI2026

Best Practices for Regulatory Engagement and Relationship Building – 26129

In the initiation of a new project or facility, the management team should begin to engage with appropriate regulators, early and often. However, if this did not occur and new issues arise, new challenges develop, or regulatory impacts become a concern, the regulatory engagement process should be reconsidered and reevaluated. Regulators are key in the siting, construction, and continued operations of a new facility. Municipalities often seek to attract new initiatives, projects, or facilities that will have a significant positive impact on the community. Even though this is typically the goal, there are many hurdles along the path that may cause negative impacts leading to regulatory concerns and hurdles that may delay or stop work. Additionally, early and frequent engagement with regulators can have a significant positive impact on the successful siting, permitting, and construction of a facility, including meeting needed schedules that are important to economic viability. Further, it is essential for ongoing operations for regulators to be effectively and meaningfully engaged throughout the life of the project or facility due to the potential of changing factors during the construction and/or operation. Regular and consistent engagement builds relationships and helps ensure that potential topics of concern are addressed early before they become problems. In this paper, we will discuss best practices in engaging with regulators, how to initiate effective regulatory interactions, and building lasting relationships.

Jacobs, Stephanie [Savannah River National Laborat↗
DOE OSTI2023

Process-structure-property relationships for droplet-on-demand liquid-metal-jetted parts

Liquid metal jetting droplet-on-demand additive manufacturing is an attractive alternative to industry-standard, laser-based metal additive manufacturing techniques that use powder feedstocks and produce large heat affected zones. Liquid metal jetting provides a low feedstock footprint, minimal materials waste, less contamination and inclusions from feedstock, and is compatible with a large range of materials. However, little has been reported on the liquid metal jetting process-structure-property relationships that are crucial to understanding how to consistently print high quality metal parts. We investigate the effects of build plate temperature, infill pattern, and track raster rate on the macro- and microstructure, density, hardness, and tensile strength of metal parts created with our custom droplet-on-demand setup using pure tin feedstock as a surrogate for more relevant structural materials. We found that although the build plate temperature had the largest influence on the structure and properties, the infill pattern is an important factor for optimal structural integrity. It was observed that the track raster rate influenced track-to-track porosity and should be considered in toolpath development. Despite printing in ambient air, we could not identify oxide on the surface or in the bulk of the parts and saw no adverse effects on microstructure or tensile performance. The results and methods of this study will help guide future work in optimizing the liquid metal jetting process to reliably print parts using any liquid metal jetting system for a wide variety of metal feedstocks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Regional-scale soil carbon predictions can be enhanced by transferring global-scale soil–environment relationships

Accurate modelling and mapping soil organic carbon are crucial for supporting soil health restoration and climate change mitigation at both regional and global scales. However, regional soil predictions often suffer from data scarcity and high prediction uncertainty. Utilizing a pre-trained global-to-regional soil carbon predictive model can be a potential solution to address this challenge. Despite its promise, how to construct and apply the global-scale model to enhance regional-scale soil carbon mapping remains largely unexplored. Here, we propose the Global Soil Carbon Pre-trained Model (GSoilCPM), a deep-learning-based domain adaptative model, to enhance regional-scale soil carbon predictions. Based on large amount of environmental covariate data and 106,167 soil samples across the globe, we verify our hypothesis of the effectiveness of this 'global-to-regional' modelling strategy. The pre-trained model can be then transferred and fine-tuned to bridge the regional- and global-scale soil–environment relationships. We applied and validated this modelling strategy in four regional-scale study areas, three in the Northern Hemisphere and one in the Southern Hemisphere, each with distinct environmental background. Compared to traditional modelling approaches as a baseline, four case studies all demonstrated significant improvement in prediction accuracy across diverse environments and varying data availabilities. The average percentage improvement across all regions is 10.93% (absolute values decreased by 1.20 g kg−1 averagely) in MAE and 29.04% (absolute values increased by 0.10 averagely) in CCC. The applicability and future horizons of using GSoilCPM were further discussed. We further reveal that regions with fewer soil samples or lower baseline accuracy benefit more from the pre-trained global model. Our findings highlight the advantages of leveraging the generalized knowledge from global models to enhance specifically localized soil modelling, positioning a potential paradigm shift in digital soil mapping, and far-reaching implications for soil monitoring and land management.

Deep learning↗
DOE OSTI2020

Extend NdJ relationship with the size, multiple exchanges and Dzyaloshinskii-Moriya interaction for Néel skyrmions in hexagonal magnetic interfaces

For the integration with other parts of spintronic devices, it is desired to minimize the size of skyrmions to a nanometer scale. To provide a theoretical guidance for this endeavour, we established an extended NdJ relationship between the skyrmion size and fundamental magnetic properties of two-dimensional hexagonal ferromagnetic lattices, including multiple exchanges between different neighbors (J 1 -J 4 ), Dzyaloshinskii-Moriya interactions (d 1 and d 2 ) and on-site magnetic anisotropy energy. We demonstrated the applicability of this approach through density functional theory and spin spiral calculations for several interface, e.g., Co/Gra, Rh/Gra, Co/Pt 3 and MgO/Co/Pt 3 , and showed that the size of Néel skyrmions can be effectively reduced by either enhancing d or more conveniently reducing J through cancelation of J i s.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tutorial on In Situ and Operando (Scanning) Transmission Electron Microscopy for Analysis of Nanoscale Structure–Property Relationships

In situ and operando (scanning) transmission electron microscopy [(S)TEM] is a powerful characterization technique that uses imaging, diffraction, and spectroscopy to gain nano-to-atomic scale insights into the structure–property relationships in materials. This technique is both customizable and complex because many factors impact the ability to collect structural, compositional, and bonding information from a sample during environmental exposure or under application of an external stimulus. In the past two decades, in situ and operando (S)TEM methods have diversified and grown to encompass additional capabilities, higher degrees of precision, dynamic tracking abilities, enhanced reproducibility, and improved analytical tools. Much of this growth has been shared through the community and within commercialized products that enable rapid adoption and training in this approach. This tutorial aims to serve as a guide for students, collaborators, and nonspecialists to learn the important factors that impact the success of in situ and operando (S)TEM experiments and assess the value of the results obtained. As this is not a step-by-step guide, readers are encouraged to seek out the many comprehensive resources available for gaining a deeper understanding of in situ and operando (S)TEM methods, property measurements, data acquisition, reproducibility, and data analytics.

(S)TEM↗
DOE OSTI2025

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Elucidation of Marcus Relationships for Hydride Transfer Reactions Involving Transition Metal Hydrides

The rate of hydride transfer from three Ir hydride complexes of the type Cp*Ir( R bpy)H + (Cp* = C 5 Me 5 ; R bpy = 4,4′-R-2,2′-bipyridine, R = OMe, H, CO 2 Me) to six N-methylacridinium ( R Acr + ) acceptors with electronically different substituents in the 2- or 2,7-positions were measured. Using the thermodynamic hydricity of the donors and the hydride affinity of the acceptors the thermodynamic driving forces for hydride transfer were determined. Brønsted plots, which correlate kinetic and thermodynamic hydricity, demonstrate distinct linear free energy relationships for each complex, with different Brønsted α values. Thus, at the same driving force hydride transfer from Cp*Ir( OMe bpy)H + is faster than for Cp*Ir(bpy)H + or Cp*Ir( CO2Me bpy)H + . Experimental and computational analyses are consistent with a concerted hydride transfer mechanism for all Ir complexes. As the thermodynamic driving force increases an earlier transition state is observed and all transition states also include π-stacking interactions between the donor and acceptor, which likely contribute to the different α values. The experimental data fits well to the Marcus model, enabling the determination of reorganization energies (λ) that range from 58 to 69 kcal mol -1 . These are lower than λ values for hydride transfer reactions involving organic donors and acceptors. This work provides a rare example of the correlation of kinetic and thermodynamic hydricity using only experimental data and shows that hydride transfer reactions involving metal hydrides can follow Marcus theory. Furthermore, the findings offer insight into controlling metal-catalyzed hydride transfer reactions, which is valuable for designing improved systems for a range of transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗