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

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Turbulent Concentration of MM-Size Particles in the Protoplanetary Nebula: Scaled-Dependent Multiplier Functions

The initial accretion of primitive bodies (asteroids and TNOs) from freely-floating nebula particles remains problematic. Here we focus on the asteroids where constituent particle (read "chondrule") sizes are observationally known; similar arguments will hold for TNOs, but the constituent particles in those regions will be smaller, or will be fluffy aggregates, and are unobserved. Traditional growth-bysticking models encounter a formidable "meter-size barrier" [1] (or even a mm-cm-size barrier [2]) in turbulent nebulae, while nonturbulent nebulae form large asteroids too quickly to explain long spreads in formation times, or the dearth of melted asteroids [3]. Even if growth by sticking could somehow breach the meter size barrier, other obstacles are encountered through the 1-10km size range [4]. Another clue regarding planetesimal formation is an apparent 100km diameter peak in the pre-depletion, pre-erosion mass distribution of asteroids [5]; scenarios leading directly from independent nebula particulates to this size, which avoid the problematic m-km size range, could be called "leapfrog" scenarios [6-8]. The leapfrog scenario we have studied in detail involves formation of dense clumps of aerodynamically selected, typically mm-size particles in turbulence, which can under certain conditions shrink inexorably on 100-1000 orbit timescales and form 10-100km diameter sandpile planetesimals. The typical sizes of planetesimals and the rate of their formation [7,8] are determined by a statistical model with properties inferred from large numerical simulations of turbulence [9]. Nebula turbulence can be described by its Reynolds number Re = L/eta sup(4/3), where L = ETA alpha sup (1/2) the largest eddy scale, H is the nebula gas vertical scale height, and α the nebula turbulent viscosity parameter, and η is the Kolmogorov or smallest scale in turbulence (typically about 1km), with eddy turnover time tη. In the nebula, Re is far larger than any numerical simulation can handle, so some physical model is needed to extend the results of numerical simulations to nebula conditions.

protoplanetary nebula↗
NASA NTRS2011

Space-Time Data Fusion

Space-time Data Fusion (STDF) is a methodology for combing heterogeneous remote sensing data to optimally estimate the true values of a geophysical field of interest, and obtain uncertainties for those estimates. The input data sets may have different observing characteristics including different footprints, spatial resolutions and fields of view, orbit cycles, biases, and noise characteristics. Despite these differences all observed data can be linked to the underlying field, and therefore the each other, by a statistical model. Differences in footprints and other geometric characteristics are accounted for by parameterizing pixel-level remote sensing observations as spatial integrals of true field values lying within pixel boundaries, plus measurement error. Both spatial and temporal correlations in the true field and in the observations are estimated and incorporated through the use of a space-time random effects (STRE) model. Once the models parameters are estimated, we use it to derive expressions for optimal (minimum mean squared error and unbiased) estimates of the true field at any arbitrary location of interest, computed from the observations. Standard errors of these estimates are also produced, allowing confidence intervals to be constructed. The procedure is carried out on a fine spatial grid to approximate a continuous field. We demonstrate STDF by applying it to the problem of estimating CO2 concentration in the lower-atmosphere using data from the Atmospheric Infrared Sounder (AIRS) and the Japanese Greenhouse Gasses Observing Satellite (GOSAT) over one year for the continental US.

Greenhouse Gases Observing Satellite (GOSAT)↗
NASA NTRS2019

Large Contribution of Meteorological Factors to Inter-Decadal Changes in Regional Aerosol Optical Depth

Aerosol optical depth (AOD) has become a crucial metric for assessing global climate change. Although global and regional AOD trends have been studied extensively, it remains unclear what factors are driving the inter-decadal variations in regional AOD and how to quantify the relative contribution of each dominant factor. This study used a long-term (1980–2016) aerosol dataset from the Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) reanalysis, along with two satellite-based AOD datasets (MODIS/Terra and MISR) from 2001 to 2016, to investigate the long-term trends in global and regional aerosol loading. Statistical models based on emission factors and meteorological parameters were developed to identify the main factors driving the inter-decadal changes of regional AOD and to quantify their contribution. Evaluation of the MERRA-2 AOD with the ground-based measurements of AERONET indicated significant spatial agreement on the global scale (r= 0.85, root-mean-square error = 0.12, mean fractional error = 38.7 %, fractional gross error = 9.86 % and index of agreement = 0.94). However, when AOD observations from the China Aerosol Remote Sensing Network (CARSNET) were employed for independent verification, the results showed that MERRA-2 AODs generally underestimated CARSNET AODs in China (relative mean bias = 0.72 and fractional gross error =−34.3 %). In general, MERRA-2 was able to quantitatively reproduce the annual and seasonal AOD trends on both regional and global scales, as observed by MODIS/Terra, although some differences were found when compared to MISR. Over the 37-year period in this study, significant decreasing trends were observed over Europe and the eastern United States. In contrast, eastern China and southern Asia showed AOD increases, but the increasing trend of the former reversed sharply in the most recent decade. The statistical analyses suggested that the meteorological parameters explained a larger proportion of the AOD variability (20.4 %–72.8 %) over almost all regions of interest (ROIs) during 1980–2014 when compared with emission factors (0 %–56 %). Further analysis also showed that SO2 was the dominant emission factor, explaining 12.7 %–32.6 % of the variation in AOD over anthropogenic-aerosol-dominant regions, while black carbon or organic carbon was the leading factor over the biomass-burning-dominant (BBD) regions, contributing 24.0 %–27.7 % of the variation. Additionally, wind speed was found to be the leading meteorological parameter, explaining 11.8 %–30.3 % of the variance over the mineral-dust-dominant regions, while ambient humidity (including soil moisture and relative humidity) was the top meteorological parameter over the BBD regions, accounting for 11.7 %–35.5 % of the variation. The results of this study indicate that the variation in meteorological parameters is a key factor in determining the inter-decadal change in regional AOD.

Huizheng Che↗
NASA NTRSDate not supplied

Neuro-behavioral Consequences of Low Dose Radiation Social Isolation and Sex Differences in the Longevity MCAT Mouse Model

The physiological responses to spaceflight elicit wide-ranging consequences and resemble aspects of aging on Earth. Previous studies have shown that oxidative damage via reactive oxygen species (ROS), contributes to aging-related pathologies. Our study uses 1-year old C57BL/6NJ male and female mice (astronaut-relevant age) that underwent exposure to 0.5 gray of gamma radiation together with social isolation and were euthanized 12 weeks after. We used the longevity MCAT mouse model in which human catalase is overexpressed in the mitochondria, for ROS quenching. We aimed to determine whether in older mice quenching ROS, will mitigate the neuro-behavioral consequences of low dose ionizing radiation and/or social isolation and whether the outcomes will differ in males and females. We have performed five mission relevant behavioral tests which focused on performance, memory, physical stance, and stress. We have detected both sex and radiation effects; the older females look physically better are faster and perform better almost in all behavioral tests compared to their male counterparts. On the other hand, they are more sensitive to low dose radiation in many cases, in some cases this effect was indeed mitigated in the MCAT mice, pointing out to the importance of ROS in response to radiation stress and social isolation. We have measured plasma (7- and 90-days post radiation), cytokines, corticosterone and hippocampal cytokine and microglial activation at the end of the experiment. We saw significant changes in the plasma markers due to radiation, sex, and genotype in both short and long post radiation period and detected long term sex and radiation effects in the brain. Our focus is now on applying advanced statistical modeling to corelate the behavioral tests with our recent molecular findings to look for specific biomarkers that could predict behavioral deficits.

radiation↗
NASA NTRS2018

Quantitative Daily Maps of PM 2.5 Episodes for California and Other Regions: Satellite Column Water and Optical Depth as Allied Tracers of Dilution

The Western US and many regions globally present daunting difficulties in understanding PM 2.5 episodes. We evaluate extensions of a method independent of modeled source-description and transport/transformation and using several satellite remote sensing products from imaging spectrometers. The San Joaquin Valley (SJV) especially suffers few-day episodes due to shallow mixing; PM 2.5 retrieval suffers low satellite AOT (Aerosol Optical Thickness) and bright surfaces.Nevertheless, we find residual errors in our maps of of typically 5-8 micrograms per cubic meter. Episodes in the Valley reaching 60-100 micrograms per cubic meter. These maps detail pollution from Interstate 5 at the scale of a few kilometers. The maps are based on NASA's MODerate resolution Imaging Spectrometer (MODIS) data at circa 1 kilometer as processed with the Multi-Angle Implementation of Atmospheric Correction. The Bay Area Air Quality Management District has requested that we test our methods in their challenging environment characterized by multiple sub-basins defined by complex topography. Our tests suggest that nearly similar precision may be expected for wintertime conditions with high PM 2.5 . We note difficulties when measured PM 2.5 is less than 8-10 micrograms per cubic meter, but good relative precision when PM 2.5 rises above 20; i.e. in episodes of concern for morbidity and mortality. Our method stresses physically meaningful functions of MODIS-MAIAC (Multi-Angle Implementation of Atmospheric Correction)-derived AOD (Aerosol Optical Depth) and total water vapor column. A mixed-effects statistical model exploiting existing station data works powerfully to allow us daily AOT-to-PM 2.5 relationships that allow a calibration of the map. In those cases where water vapor and particles have generally similar surface sources, using the ratio of AOT / Column_water can improve the daily calibrations so as to reach our quoted precision. We briefly present some cartoon idealizations that explain this success and also the likely reasons that our mixed effects model (or "daily calibration") works; also when it should not work. The combined satellite/mixed-effects model works best for wintertime San Joaquin Valley episodes, where the meteorology of particle and H2O(v) dilution is quite appropriate. We extended and tested the methodology (a) for the Bay Area wintertime situations and (b) for smoke plume events (e.g. the October 2017 fire events of the Sonoma area). Our SJV work was evaluated using NASA's DISCOVER-AQ (Deriving Information on Surface conditions from Column and Vertically Resolved Observations Relevant to Air Quality) airborne measurements, and by season- long measurements in Fresno. If the composition and size distribution of the aerosols can be assessed for the regions we describe, retrievals should have improved accuracy.

Chatfield, Robert B.↗
NASA NTRSDate not supplied

An Overview of Ground-Based Radar and Optical Measurements Utilized By the Nasa Orbital Debris Program Office

For over 30 years, the NASA Orbital Debris Program Office (ODPO) has led the characterization of orbital debris (OD) too small to be tracked by the U.S. Space Surveillance Network (SSN), yet which may pose the greatest threat to human spaceflight and robotic missions. Measurements from specialized sensors, including ground-based radars and telescopes capable of detecting smaller objects, provide the foundation for developing statistical models to describe the current state and future evolution of the OD environment from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO). Since 1990, the ODPO has partnered with the U.S. Department of Defense and the Massachusetts Institute of Technology Lincoln Laboratory (MIT/LL) to collect data using the Haystack Ultrawideband Satellite Imaging Radar (HUSIR) – formerly Haystack – to characterize OD in LEO with a sensitivity of approximately 5 mm at 1000 km altitude. In addition, since 1993, the Goldstone Orbital Debris Radar, operated by NASA’s Jet Propulsion Laboratory, has provided data on OD as small as approximately 2-3 mm for altitudes below 1000 km, some of the most sensitive ground-based measurements achievable at these altitudes. Recently, collaborations with the 18 th Space Control Squadron of the U.S. Space Force have also provided the ODPO with special datasets from the Space Fence to extend coverage below the historical SSN limit of 10 cm and to characterize individual breakup events in LEO. For GEO altitudes, the Eugene Stansbery Meter Class Autonomous Telescope (ES-MCAT), a joint NASA-Air Force Research Laboratory project that reached full operational capability in 2021, collects data on debris smaller than 1 m and provides coverage of debris in historically under-sampled high-altitude orbital regimes. This paper summarizes the radar and optical sensors utilized by the ODPO, their unique capabilities, and recent datasets and applications for statistical sampling of the dynamic OD environment.

Alyssa Manis↗
NASA NTRSDate not supplied

An Overview of Ground-Based Radar and Optical Measurements Utilized By the Nasa Orbital Debris Program Office

For over 30 years, the NASA Orbital Debris Program Office (ODPO) has led the characterization of orbital debris (OD) too small to be tracked by the U.S. Space Surveillance Network (SSN), yet which may pose the greatest threat to human spaceflight and robotic missions. Measurements from specialized sensors, including ground-based radars and telescopes capable of detecting smaller objects, provide the foundation for developing statistical models to describe the current state and future evolution of the OD environment from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO). Since 1990, the ODPO has partnered with the U.S. Department of Defense and the Massachusetts Institute of Technology Lincoln Laboratory (MIT/LL) to collect data using the Haystack Ultrawideband Satellite Imaging Radar (HUSIR) – formerly Haystack – to characterize OD in LEO with a sensitivity of approximately 5 mm at 1000 km altitude. In addition, since 1993, the Goldstone Orbital Debris Radar, operated by NASA’s Jet Propulsion Laboratory, has provided data on OD as small as approximately 2-3 mm for altitudes below 1000 km, some of the most sensitive ground-based measurements achievable at these altitudes. Recently, collaborations with the 18 th Space Control Squadron of the U.S. Space Force have also provided the ODPO with special datasets from the Space Fence to extend coverage below the historical SSN limit of 10 cm and to characterize individual breakup events in LEO. For GEO altitudes, the Eugene Stansbery Meter Class Autonomous Telescope (ES-MCAT), a joint NASA-Air Force Research Laboratory project that reached full operational capability in 2021, collects data on debris smaller than 1 m and provides coverage of debris in historically under-sampled high-altitude orbital regimes. This paper summarizes the radar and optical sensors utilized by the ODPO, their unique capabilities, and recent datasets and applications for statistical sampling of the dynamic OD environment.

Alyssa Manis↗
NASA NTRS2020

Chrono-Validation of Near-Real-Time Landslide Susceptibility Models via Plugin Statistical Simulations

The idea behind any validation scheme in landslide susceptibility studies is to test whether a model calibrated on a certain data can predict an unknown dataset of the same nature (landslide presences/absences and covariates). Almost the entirety of landslide susceptibility studies are validated by subsetting a single dataset into a training and test sets. This dataset usually corresponds either to event-specific or to historical inventories. Very rarely, a multi-temporal inventory is available and, in the few cases where this condition is met, the validation practices involve training a model on a specific landslide inventory, deriving a single predictive equation and validating it on a subsequent landslide inventory. This commonly leads landslide predictive studies, even those with a strong statistical rigor, to neglect the uncertainty estimation in their modeling scheme. In statistics, validation can also be performed via statistical simulations. This means that after fitting a given model, one can generate any number of predictive functions and test their predictive skills on any type and number of unknown datasets. In this work, we take a similar direction and we apply it to model and validate three separate co-seismic inventories, including an uncertainty estimation phase. We mapped these inventories within the same area in Indonesia, for three earthquakes occurred in 2012, 2017 and 2018. Specifically, we build three event-specific Bayesian Generalize Additive Models of the binomial family. From each model we then simulate 1000 predictive realizations over the remaining two inventories, by using a plug-in scheme where all the morphometric covariates are kept fixed and only the ground motion is replaced according to the prediction target. By doing so, we introduce a new analytical tool for near-real-time landslide predictive purposes, which is able to produce a probabilistic model which stands in between the definitions of susceptibility and hazard. In fact, our model is able to accurately estimate “where” and “when” - although not “how frequently” - landslide have occurred by featuring the multitemporal information of the trigger. In our findings, the simulations are quite similar to the fitted models; and the nine combinations we analyse produce excellent performance. This result confirms the assumption that “the past is the key to the future”, as we show that the relative contribution of each variable and their interactions in each probabilistic model remains practically the same across temporal replicates. This information is not trivial because it supports the routines implemented in global near-real-time applications.

Temporal validation↗
NASA NTRS2019

Satellite Mapping of PM2.5 Episodes in the Wintertime San Joaquin Valley: A "Static" Model Using Column Water Vapor

The use of satellite Aerosol Optical Thickness (AOT) from imaging spectrometers has been successful in quantifying and mapping high PM2.5 (particulate matter mass <2.5µm diameter) episodes for pollution abatement and health studies. However, some regions have high PM2.5 but poor estimation success. The challenges in using Aerosol Optical Thickness (AOT) from imaging spectrometers to characterize PM2.5 worldwide was especially evident in the wintertime San Joaquin Valley (SJV). The SJV's attendant difficulties of high-albedo surfaces and very shallow, variable vertical mixing also occur in other significantly polluted regions around the world. We report on more accurate PM2.5 maps for the whole-winter period in the SJV, Nov 14, 2012?Dec 11, 2013. Intensive measurements by including NASA aircraft were made for several weeks in that winter, the DISCOVER-AQ California mission.We found success with a relatively simple method based on calibration and checking with surface monitors and a characterization of vertical mixing, and incorporating specific understandings of the region's climatology. We estimate PM2.5 to within ~7µgm?3 RMSE and with R values of ~0.9, based on remotely sensed MAIAC (Multi-Angle Implementation of Atmospheric Correction) observations, and that certain further work will improve that accuracy. Mapping is at 1km resolution. This allows a time sequence of mapped aerosols at 1km for cloud-free days. We describe our technique as a "static estimation". Estimation procedures like this one, not dependent on well-mapped source strengths or on transport error, should help full source-driven simulations by deconstructing processes. They also provide a rapid method to create a long-term climatology.Essential features of the technique are (a) daily calibration of the AOT to PM2.5 using available surface monitors, and (b) characterization of mixed-layer dilution using column water vapor (CWV, otherwise "precipitable water"). We noted that on multi-day timescales both water vapor and particles share near-surface sources and both fall to very low values with altitude; indeed, both are largely removed by precipitation. The existence of layers of H2O or aerosol not within the mixed layer adds complexity, but mixed-effects statistical regression captures essential proportionality of PM2.5 and the ratio variable (AOT/CWV). Accuracy is much higher than previous statistical models, and can be extended to the whole Aqua-satellite data record. The maps and time-series we show suggest a repeated pattern for large valleys like the SJV ? progressive stabilization of the mixing height after frontal passages: PM2.5 is somewhat more determined by day-by-day changes in mixing than it is by the progressive accumulation of pollutants (revealed as increasing AOT).

Chatfield, Robert B.↗
DOE OSTI2026

Optimization of Processing, Microstructure, and Hardness of an Al–Ce–Ni–Mn–Zr Alloy With Laser Additive Manufacturing

Here, this study examines the processing behavior, microstructure, surface roughness, and hardness properties of an aluminum alloy containing 8.2 Ce, 4.5 Ni, 0.5 Mn, and 0.7 Zr (wt%) fabricated using laser powder bed fusion. Sixty samples were produced across a range of laser powers, scan speeds, and hatch spacings to evaluate their effect on porosity, hardness, and microstructural features. Porosity was measured using X-ray computed tomography, while microstructure and surface roughness were characterized by scanning electron (SEM) and laser confocal microscopy. High dense and cracking-free Al–Ni–Ce alloy was successfully manufactured. Porosity showed a U-shaped dependence on energy input, increasing under both insufficient and excessive melting conditions. Hardness increased with cooling rate due to finer cellular structures and solute redistribution. A general statistical model was developed to capture the relationships between processing parameters and material response. Results identify a narrow processing window defined by laser powers between 350 and 370 W, scan speeds from 1400 to 1800 mm/s, and hatch distances between 0.14 and 0.18 mm. Within this window, porosity is minimized (below 0.01%) and hardness is maximized (up to 160 HV), demonstrating that careful control of these parameters enables dense, high strength aluminum components suitable for demanding structural applications.

Aluminum alloys↗
DOE OSTI2024

Multilaminate Energy Storage Films from Entropy‐Driven Self‐Assembled Supramolecular Nanocomposites

Abstract Composite materials comprising polymers and inorganic nanoparticles (NPs) are promising for energy storage applications, though challenges in controlling NP dispersion often result in performance bottlenecks. Realizing nanocomposites with controlled NP locations and distributions within polymer microdomains is highly desirable for improving energy storage capabilities but is a persistent challenge, impeding the in‐depth understanding of the structure–performance relationship. In this study, a facile entropy‐driven self‐assembly approach is employed to fabricate block copolymer‐based supramolecular nanocomposite films with highly ordered lamellar structures, which are then used in electrostatic film capacitors. The oriented interfacial barriers and well‐distributed inorganic NPs within the self‐assembled multilaminate nanocomposites effectively suppress leakage current and mitigate the risk of breakdown, showing superior dielectric strength compared to their disordered counterparts. Consequently, the lamellar nanocomposite films with optimized composition exhibit high energy efficiency (>90% at 650 MV m −1 ), along with remarkable energy density and power density. Moreover, finite element simulations and statistical modeling have provided theoretical insights into the impact of the lamellar structure on electrical conduction, electric field distribution, and electrical tree propagation. This work marks a significant advancement in the design of organic–inorganic hybrids for energy storage, establishing a well‐defined correlation between microstructure and performance.

Li, He↗
DOE OSTI2024

Cross-sections for 43 Sc, 44 m Sc, and 44 g Sc from two heavy ion reactions

Two different heavy ion reactions were used to produce 43 Sc (t$_{\frac12}$ = 3.891 h), 44g Sc (t$_{\frac12}$ = 4.042 h), and 44m Sc (t$_{\frac12}$ = 58.61 h) among other stable or long-lived chemically separable products. Production cross sections for 19 F + 27 Al and the reverse kinematic reaction 35 Cl + nat B were measured using an MC-SNICS ion source and the Notre Dame FN Tandem Accelerator. 19 F beams from 35 to 60 MeV were produced with beam currents between 40–80 pnA and 35 Cl beams were produced at six entrance energies with comparable beam currents. This work reports nuclear reaction cross sections 27 Al ( 19 F, x) 43 Sc, 27 Al ( 19 F, pn) 44g Sc, and 27 Al ( 19 F, pn) 44m Sc at six energies between 35 and 60 MeV lab energy. Cross sections within the same energy range were measured for 27 Al ( 19 F, 3pn) 42 K and 27 Al ( 19 F, 3p) 43 K. Comparative measurements were performed for the same compound nucleus produced from nat B( 35 Cl, x) 43 Sc, nat B( 35 Cl, pn) 44g Sc, and nat B( 35 Cl, pn) 44m Sc. The measured thin target cross sections show an overestimation by several statistical models for the scandium radioisotopes. This is corroborated by the measured thick target production rates for both entrance channels. This may be due to angular momentum effects of a heavy ion entrance channel compared to light-ion production, but additional work is required to understand this discrepancy. Finally, these measurements demonstrate that the medically useful 43 Sc, 44g Sc, and 44m Sc radioisotopes can be free of the long-lived contaminant 46 Sc without the use of enriched targets, using heavy ion beams and robust target materials.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Measurement of gamma-induced reactions between 10 and 19 MeV on natural zinc with potential application to 67 Cu production

As part of a broader campaign to understand gamma-induced charged particle emission with multiple materials, the cross sections of the (γ, p), and (γ, α) reactions on a natural zinc target were measured. Here, these cross sections were measured experimentally using a kinematically-complete, event-by-event methodology, using monoenergetic gamma ray beams from the High Intensity Gamma Source (HIγS) facility, ranging from 10 to 19 MeV, to bombard a natural metallic zinc target in vacuum. The measured cross sections are compared with theoretical predictions using the statistical model approach, which is important for the use of such models in real-world applications such as the production of the 67 Cu theranostic via the 68 Zn(γ, p) reaction.

Gamma-induced reactions↗
DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Elasto-viscoplastic fast Fourier transform modeling framework for assessing microstructural effects on stress intensity factors characterizing fracture toughness

A large-strain elasto-viscoplastic fast Fourier transform (LS-EVPFFT) model with non-periodic (NP) velocity-based boundary conditions is adapted to simulate the sensitivity of stress intensity factors on microstructure for 304L stainless steel. The material was characterized via electron backscattered diffraction (EBSD) serial-sectioning to obtain a measured 3-D microstructural cell to perform simulations. The NP-LS-EVPFFT model, including the simulation setup and boundary conditions, was verified using a crystal plasticity finite element (CPFE) model. To this end, the generation of meshes of notched specimens was developed, which involved creating Python scripts for mesh “cutting” in Abaqus, and Sculpt scripts in Cubit for meshing of the measured microstructural cell processed with DREAM.3D. The complexity of the mesh preparation highlighted the advantages of the FFT-based model, which circumvents the mesh generation process. Given the efficiency of the FFT-based model, statistical distribution of stress intensity factors in function of crystal orientation at the crack tip, grain structure, and crystallographic texture surrounding the crack tip were predicted. Further, the distributions reveal about 10% variation of stress intensity factors with microstructure with the most significant sensitivity found to be the crystal orientation at the crack tip. The methodology developed in this work is discussed as a practical simulation tool for predicting the sensitivity of stress intensity factors on microstructural variability in metallic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock−Weakley-type lacunary Lindqvist (W 10 ) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the distortion of the D 4d symmetry in W 10 POM complexes, and here, we synthesized eight UW 10 complexes with different alkali metal counterions and evaluated how the composition and packing of counterion species affected complex structural and vibrational properties. Single-crystal X-ray diffraction analysis on complexes 1−8 revealed changes in structural distortion parameters as a function of differences in counterion configurations, while far-infrared and Raman spectra for 1−8 also demonstrated that vibrational mode frequencies were sensitive to changes in counterion composition and packing. To more effectively compare different counterion configurations, we developed counterion effective ionic radius (eIR) as a new structural parameter, and comparisons between structural distortion parameters and eIR values strongly suggested that modulation by the secondary lattice elements can affect structural and vibrational manifolds within POM complexes. Partial least squares (PLS) analysis was used to quantitatively evaluate correlations observed within this investigation, and PLS statistical models showed a strong correlation between counterion eIR and both structural distortion parameters and vibrational mode frequencies.

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

Heterogeneous and Framework-Bound Copper Species Contribute to Catalytic Partial Methane Oxidation in Cu–Chabazite Zeolites

The relationship between continuous partial methane oxidation (PMO) rates and Cu site speciation in Cu-CHA zeolite catalysts is explored through differential rate measurements across a series of samples of varying compositions combined with density functional theory, first-principles thermodynamics, and statistical models that characterize Cu speciation. Under continuous PMO conditions (573 K, 0.07 kPa O 2 , 3 kPa H 2 O), Cu ions are shown to anchor to the CHA framework in both monomeric (Z 2 Cu and Z 2 CuH 2 O) and dimeric (O- and OH-bridged Cu) forms that are sensitive to the identity of the local framework anchoring site. Consequently, across the studied compositional range, Cu-CHA catalysts are predicted to contain a mixture of monomeric and dimeric Cu sites. Cu-normalized CH 3 OH formation rates extrapolated to zero conversion reflect contributions from multiple site types. Predicted CH 3 OH formation rates indicate that the Cu site reactivity toward CH 4 is influenced by zeolite composition and is likely limited by the reduction half-cycle.

03 NATURAL GAS↗
DOE OSTI2025

Improving the Quasi‐Biennial Oscillation via a Surrogate‐Accelerated Multi‐Objective Optimization

Accurate simulation of the quasi-biennial oscillation (QBO) is challenging due to uncertainties in representing convectively generated gravity waves. We develop an end-to-end uncertainty quantification workflow that calibrates these gravity wave processes in E3SM for a realistic QBO. Central to our approach is a domain knowledge-informed, compressed representation of high-dimensional spatio-temporal wind fields. By employing a parsimonious statistical model that learns the fundamental frequency from complex observations, we extract interpretable and physically meaningful quantities capturing key attributes. Building on this, we train a probabilistic surrogate model that approximates the fundamental characteristics of the QBO as functions of critical physics parameters governing gravity wave generation. Leveraging the Karhunen–Loève decomposition, our surrogate efficiently represents these characteristics as a set of orthogonal features, capturing cross-correlations among multiple physics quantities evaluated at different pressure levels and enabling rapid surrogate-based inference at a fraction of the computational cost of full-scale simulations. Finally, we analyze the inverse problem using a multi-objective approach. Our study reveals a tension between amplitude and period that constrains the QBO representation, precluding a single optimal solution. To navigate this, we quantify the bi-criteria trade-off and generate a set of Pareto optimal parameter values that balance the conflicting objectives. This integrated workflow improves the fidelity of QBO simulations and offers a versatile template for uncertainty quantification in complex geophysical models.

54 ENVIRONMENTAL SCIENCES↗