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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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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

An adaptive model-free robotic force control strategy for hydrodynamic real-time hybrid simulation of floating offshore wind turbines

Real-time hybrid simulation (RTHS) - a cyber-physical testing approach - promises to enhance the simulation fidelity of the model-scale experiments used to prototype floating offshore wind turbines (FOWTs). In hydrodynamic RTHS (hydro-RTHS), actuators emulate aerodynamic forces on model-scale FOWT specimens subjected to physical waves in a hydrodynamic laboratory. Robotic arms are promising candidates for actuation in hydro-RTHS due to their compact multi-degree-of-freedom (DOF) capabilities. Unlike classical RTHS for seismic applications, which typically relies on displacement control, hydro-RTHS requires 6-DOF force control on newly designed floating prototypes in a model-scale setting, which presents significant challenges, including modeling uncertainties, directional asymmetry, configuration drift, bandwidth limitations, and time-varying delays. To mitigate these constraints without extensive pre-test calibration, this study proposes an adaptive model-free robotic force control strategy that combines task-space explicit force control with a secondary joint-space pose-keeping task. The Adaptive Feedforward Compensator (AFC) is integrated into the force control loop to compensate for time-varying delay. Experimental testing was conducted using a Franka Emika Panda robotic arm with a 1:50 scale FOWT specimen under operational wind and wave conditions. Results demonstrate stable and consistent 6-DOF force tracking. Effective delay compensation was observed, with low-frequency delay reductions ranging from 71.4% to 91.8% and improvements in low-frequency surge force tracking of 25.0% to 52.1%. This study enhances robotic actuation performance in hydro-RTHS and introduces a force control strategy that supports reliable robotic operation in uncertain floating environments. Future work will explore disturbance-observer mechanisms to further enhance wave rejection capabilities under extreme wind and wave conditions.

17 WIND ENERGY↗
DOE OSTI2025

Correlation of optical properties with particle size, morphology, and polymorph of fine- and nano-particle formulations of titanium dioxide powders

Titanium dioxide (TiO 2 ) particulates are known to exhibit different visible and infrared optical properties compared to the bulk material, showing strong dependence on particle size, crystal structure, and morphology. In this study, the optical properties, sizes, and morphologies of TiO 2 particles from two different sources (nano and fine powders) having a) nominally different particle sizes and b) various crystal polymorph mixture fractions are compared using a combination of single particle mass spectrometry, optical spectroscopies, and aerosol characterization methods. The nano sample was found to be largely particles of the anatase polymorph (88% by mass), while the fine sample was found to consist largely of rutile particles (95% by mass). Two distinct particle morphologies (fractal and compact) were found in each powder sample and could be identified and separated in-situ based on particle aerodynamic properties. The attenuation of near-infrared, visible and ultraviolet light by TiO 2 particles shows strong dependence on particle morphology. Furthermore, while the fine particles were found to have larger near-infrared (675–800 nm) extinction coefficients by mass than the nanoparticles, the reverse was true in the ultraviolet and visible regions (370–675 nm). However, for polydisperse particles with different sizes and shapes, the optical behaviors are not straightforward to directly correlate to a combination of physical parameters.

Lockwood, Schuyler P. [Pacific Northwest National ↗
DOE OSTI2024

Trends and meteorological drivers of extreme daily reservoir evaporation events in the western United States

Extreme daily evaporation from reservoir surfaces can lead to significant short-term water losses, affecting water quality, water supply, and reservoir operation strategies. Historical trends in daily reservoir evaporation events have eluded the scientific and operational communities, largely due to a lack of long-term, consistent data record. This study quantifies trends in extreme daily reservoir evaporation events at 165 major reservoirs located in the western U.S. Here, we use the place-based energy balance and aerodynamic Daily Lake Evaporation Model (DLEM) driven by multiple meteorological data products (RTMA, gridMET, Daymet) to estimate daily evaporation rates at these reservoirs from 1981 to 2022. The results—while are based on different meteorological forcing datasets—consistently indicate that the California, Lower Colorado, and Rio Grande hydrologic regions are more prone to higher daily evaporation extremes. Compared to the rest of western U.S, these three regions also experience a more pronounced increasing trend in the annual maximum daily evaporation rate, at about 0.3 mm day -1 decade -1 during 1981-2022. The results show that heat and dryness are the main drivers to the increasing trend of extreme evaporation, while extreme wind speed is the primary contributor to exceptionally high daily evaporation events across all regions. This phenomenon is particularly prominent in the arid Lower Colorado region, but less significant in the cold and humid Pacific Northwest region. We also find that the correlation between extreme wind speed and extreme evaporation degrades as the time scale increases from daily, to monthly and seasonal. Our findings have strong implications for the pattern and distribution of extreme evaporation events at the western U.S. reservoirs, and illustrate how various drivers influence extreme evaporation across different time scales.

13 HYDRO ENERGY↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Residual stress distribution in an additively manufactured complex structure by neutron diffraction measurement

Residual stress in an aerodynamically shaped Ni-based superalloy airfoil fabricated by laser powder bed fusion was measured by neutron diffraction. The experiment was conducted by considering the complex shape, implementing computer aided experiment planning, and automatic alignment at each rapid measurement. The 3-dimensional (3D) residual stress distribution in the airfoil is presented in this work, which lacks symmetry due to the complex geometry of the airfoil. In conclusion, the results provide theoretical thermal processing models a complete residual stress dataset of simulation validation on 3D shape complex structure.

Residual stress↗
DOE OSTI2025

Molecular fluctuations inhibit intermittency in compressible turbulence

In the standard picture of fully developed turbulence, highly intermittent hydrodynamic fields are nonlinearly coupled across scales, where local energy cascades from large scales into dissipative vortices and large density gradients. Microscopically, however, constituent fluid molecules are in constant thermal (Brownian) motion, but the role of molecular fluctuations in large-scale turbulence is largely unknown, and with rare exceptions, it has historically been considered irrelevant at scales larger than the molecular mean free path. Recent theoretical and computational investigations have shown that molecular fluctuations can impact energy cascade at Kolmogorov length scales. Here, we show that molecular fluctuations not only modify energy spectrum at wavelengths larger than the Kolmogorov length in compressible turbulence, but also significantly inhibit spatio-temporal intermittency across the entire dissipation range. Using large-scale direct numerical simulations of computational fluctuating hydrodynamics, we demonstrate that the extreme intermittency characteristic of turbulence models is replaced by nearly Gaussian statistics in the dissipation range. These results demonstrate that the compressible Navier–Stokes equations should be augmented with molecular fluctuations to accurately predict turbulence statistics across the dissipation range. Our findings have significant consequences for turbulence modelling in applications such as astrophysics, reactive flows and hypersonic aerodynamics, where dissipation-range turbulence is approximated by closure models.

compressible turbulence↗
DOE OSTI2025

Long‐Term Impacts of Global Solid Biofuel Emissions on Ambient Air Quality and Human Health for 2000–2019

Globally, solid biofuels (SB) have been widely used for household cooking and energy production for decades due to electricity shortages and socio-economic barriers to adopting renewable energy alternatives. This has detrimental effects on air quality, human health, and climate through trace gas and aerosol emissions. Despite numerous studies, the long-term consequences of SB emissions remain poorly understood. Here, we use the Community Earth System Model and the Community Emissions Data System emission inventory to investigate the SB emission impacts on air quality and human health for 2000–2019. Global SB emission increased the ambient PM 2.5 (particulate matter with aerodynamic diameters ≤2.5 μm) and ozone (O 3 ) concentrations up to 23.61 μg/m 3 and 13.69 ppbv, with significant effects found in India, China, and the Rest of Asia (ROA). Our study estimates total annual premature deaths (APDs) associated with global SB-attributable PM 2.5 and O 3 exposure as 1.11 million [95% confidence interval (95% CI): 1.00–1.22 million] in 2000 up to 1.43 million (95% CI: 1.30–1.56 million) in 2019. China's SB emissions and associated APDs have reduced substantially, whereas India and ROA had a major leap in both estimates in 2019 compared to 2000. China's progress in cutting residential SB emissions accounts for its improvements. Our study urges the reduction of SB usage and emissions to potentially improve overall air quality and human health conditions, especially in highly populated, low- and middle-income countries, where the poor air quality and associated health burden attributable to SB emissions are estimated to be higher.

O 3↗
DOE OSTI2025

Direct Observations of Surface Fluxes and Air‐Sea Exchange Coefficients in Low Winds Using a Small Uncrewed Aircraft System

In the marine boundary layer, the exchange of momentum, heat, and moisture occurs between the atmosphere and ocean. Since it is too dangerous for a crewed aircraft to fly close to the ocean surface to directly obtain these measurements, a sUAS (small Uncrewed Aircraft System) is one of the only viable options. On 24 March 2023 a Black Swift Technologies S0 sUAS was deployed from the NOAA P-3 on a calm clear day off the west coast of Florida. For 23 min at the end of the mission, the sUAS flew 8 straight line legs with an average length of 2.15 km, at roughly 10 m above the ocean surface, with wind speeds between 3.0 and 4.5 m s −1 . For the first time over the open ocean using a sUAS, the 4-Hz wind and thermodynamic data was used to calculate surface momentum flux, sensible heat flux, and latent flux using both direct covariance methods and the bulk aerodynamic formulas. Since all the flux quantities can be found using both direct and indirect methods, we are able to calculate the exchange coefficients of momentum flux (C D ), latent heat flux (C E ), and sensible heat flux (C H ) with results that are generally in good agreement with previous studies over the same wind speed range. This study demonstrates the ability of sUAS to measure air-sea interactions. Future intention is to use sUAS to obtain similar measurements in high wind events such as hurricanes which could better help understand hurricane intensification and improve model physics.

Deloach, Christopher J. [Embry-Riddle Aeronautical↗
DOE OSTI2025

Variability in Ice Nucleating Particles Across Greater Houston Texas

The concentration and cloud-forming potential of a region's ice nucleating particle (INP) population have uncertain impacts on deep convective clouds. Specifically, ice nucleating particles (INPs) may affect various cloud properties related to the formation, lifetime, and precipitation of deep convective clouds. As part of the U.S. Department of Energy's TRacking Aerosol and Convection interaction ExpeRiment (TRACER) campaign, researchers from Texas A&M University deployed three Davis Rotating-drum Universal-size-cut Monitoring (DRUM) samplers throughout Greater Houston, Texas from June through September 2022. Ambient particles, collected at the surface with the DRUM samplers in four aerodynamic diameter size ranges (>3, 3–1.2, 1.2–0.34, and 0.34–0.15 μm), were analyzed in offline cold-stage ice nucleation experiments. The INP population in Greater Houston is complex, varying by site and day, but can be generalized by a weak to moderately efficient mode of INPs at −24°C and an efficient mode at −15°C. Analysis reveals that supermicron particles are largely responsible for ice nucleation warmer than −20°C across the region while submicron particles dominate at temperatures colder than −20°C. Additionally, significant spatial diversity in the INP population was observed, with differences in mean nucleation temperature between sites for nearly every size cut. Although INP concentrations were typically ∼0.08 L −1 at −20°C throughout the campaign, a notable region-wide increase in INP concentration for particles freezing at temperatures warmer than −20°C occurred from mid-August to mid-September. This comprehensive characterization of Greater Houston's INP population, including spatial, temporal, and particle size variations, can help constrain ice microphysics parameterizations in weather and climate models.

Thompson, Seth A. [Texas A & M Univ., College Stat↗
DOE OSTI2026

Urban Land Surface Effects on Summertime Clouds and Moist Convection in Houston Under Different Synoptic Conditions

Urban landscapes modify cloud formation and convection through complex thermodynamic and aerodynamic processes; however, their influence under different synoptic regimes remains poorly understood. This study investigates the impact of the Houston metropolitan area on summertime cloud cover and convective cell characteristics using a combination of satellite observations, radar data, and high-resolution process-based modeling. We isolate urban effects by comparing model simulations with realistic urban land cover against hypothetical scenarios where all urban areas are replaced by rural vegetation. Results reveal that Houston's land cover consistently enhances cloud fraction and convective activity relative to surrounding rural areas, altered by large-scale meteorological forcing. Under weakly forced conditions, enhanced surface heat flux primarily contributes to driving low-level convergence and vertical ascent, leading to over 8% cloud fraction increase between 2 and 6 km over the city. Under strongly forced conditions, urban influences manifest differently depending on cloud type. For non-convective clouds, the city acts as a barrier that decelerates and lifts moist southerly inflow, increasing low cloud cover over the urban core, while decreasing it downwind the city. For convective clouds, both synoptic ascent and urbanization modulate moisture redistribution and cloud structure, producing modest cloud enhancement over the city and slight suppression over the downwind area. Urbanization exerts small changes in the intensity of the convective cells; however, it significantly decreases their duration and traveling distance. This work highlights the importance of accounting for land surface heterogeneity in modeling clouds and precipitation and demonstrates that urban impacts on clouds are highly regime-dependent.

Liu, Ye [Pacific Northwest National Laboratory (PN↗
DOE OSTI2026

A Panspermia Origin for Venus Cloud Life

Decades of study have hinted at the astrobiological potential of Venus's cloud layers. This potential is often cast as stemming from the idea that the Venusian surface was clement in the past. As the climate changed, life then remained in, or perhaps evolved and migrated to, the last habitable niche: the altitudes above ∼50 km with Earth-like temperatures and pressures today. Here we explore an alternative scenario where life was delivered to Venus' clouds from Earth or Mars (“panspermia”). This process requires a life-containing bolide to enter the atmosphere, without experiencing complete sterilization, and then be dispersed at high altitude in fragments small enough to dwell in the clouds. We adapt a widely used model of bolide-atmosphere interaction to investigate the fate of bolides delivered to Venus from Earth and Mars. Starting at the top of the atmosphere, bolides ablate and fragment. Aerodynamic drag spreads these fragments horizontally, forming a “pancake” with an increased effective cross-section, causing rapid deceleration. An airburst occurs when the bolide deposits its highest amount of kinetic energy in the atmosphere. Observations of terrestrial meteorites provide a scaling law for the distribution of post-airburst fragment sizes. Inspired by the “Venus Life Equation,” we present a framework for calculating the rate at which panspermia delivers microbial life to the clouds of Venus. Our best estimate is an average of ∼100 cells dispersed in the clouds per Earth-year. Whether this life can survive and thrive in its new home remains an open question.

Guinan, Emma [Arizona State Univ., Tempe, AZ (Unit↗
DOE OSTI2026

Satellite Reentry Predictions During Sudden Stratospheric Warmings

Prediction of uncontrolled satellite reentry time and trajectory are essential to avoid damages to human being and properties over land. Reentry time and trajectory are largely controlled by aerodynamic drag and mass neutral density below 200 km. In this paper, using a numerical model of the whole atmosphere, WACCM‐X, and a Precision Orbital Determination software, we demonstrate the major sudden stratospheric warming (SSW) in January 2009, during the deep solar minimum of 2009, may cause 0.2–0.3 day of variation in reentry time. The SSW can alter the mass density and composition mixing ratio in the lower thermosphere below 200 km through changed wave forcing and general circulation in the lower thermosphere. This is comparable to the effect of a 2‐SFU (Solar Flux Unit) solar radiance variation on the neutral density. 0.1 day of reentry time uncertainty corresponds to a global shift in impact location, that is, thousands of kilometers distance. For comparison, a major SSW during solar maximum contributes little to reentry time variation, which is predominantly controlled by the solar and geomagnetic forcing. We suggest a few proxies such as O/N 2 in the lower thermosphere or mean meridional wind to account for the lower atmosphere impacts in an operational model. This needs to be investigated in rigorous future work.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Integrating Maximum Entropy Production Theory and Machine Learning to Improve Global Evapotranspiration Modeling

Accurate estimation of terrestrial evapotranspiration (ET) is vital for understanding global water and energy cycles. However, current global ET estimations are not well constrained. This study introduces an integrated framework combining the Maximum Entropy Production (MEP) theory with Random Forest (RF) model to improve global ET estimation. Specifically, in contrast to direct ET estimation by the RF model, the integrated framework (MEP‐RF) trains to predict error of MEP‐simulated ET. MEP‐RF outperforms RF in spatiotemporal extrapolation. Attribution analysis with in situ observations reveals that the inputs of MEP are the most critical variables for the ET process, including net radiation, vegetated area, soil moisture, and surface temperature. We further drive MEP‐RF with global reanalysis and satellite data sets of these four inputs, yielding a global mean terrestrial ET of 548 mm/year, with 77% attributed to transpiration. The global ET increased at a rate of 0.85 mm/year per year during 2003–2021, primarily due to vegetation greening rather than rising temperature, while decreasing soil moisture led to decreasing regional ET. The integrated framework provides a novel approach for the estimation of global ET without the need for hard‐to‐obtain and thus uncertain inputs, such as wind speed, surface roughness, aerodynamic and canopy stomatal resistance. Therefore, MEP‐RF offers an independent method on existing global ET products. It represents a promising physically based approach that can be incorporated into Earth System Models to enhance water and energy cycle simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Gas and dust dynamics in γ Cephei-type disks

Context. Giant planets are observed orbiting the primary stars of close binary systems. Such planets may have formed in compact circumprimary disks, which once surrounded these stars, under conditions much different than those encountered around single stars. Aims. In order to quantify the effects of the strong gravitational perturbations exerted on circumprimary disk material, the three-dimensional (3D) dynamics of gas and dust in orbit around the primary star of a compact and eccentric binary system was modeled by applying the stellar and orbital parameters of γ Cephei, a well-known system that can be representative of a class of close binaries. Methods. Circumprimary gas was approximated as an Eulerian viscous and compressible fluid and modeled by means of 3D hydrodynamical simulations, assuming locally isothermal conditions in the medium around the primary star. Dust grains were modeled as Lagrangean particles, subjected to gravity and aerodynamic drag forces. Models that include a giant planet were also considered. Results. Models indicate that spiral density waves excited around pericenter passage propagate toward the inner boundary of the disk, through at least a few pressure scale-heights from the mid-plane, inducing radial and vertical mixing in the gas. However, perturbations imparted to gas, both in terms of eccentricity and precession, are far weaker than previously estimated by two-dimensional (2D) simulations. Models predict small eccentricities, ≲0.03, and slow retrograde precession. The addition of a giant planet does not change the low eccentricity state of the disk. The parameters applied to the disk would lead to the formation of a massive planet, many times the mass of Jupiter, in agreement with some observations. Micron to mm-size dust grains are well coupled to the gas, resulting in similar dynamics and statistically similar distributions of orbital elements. The planet only affects the dust distributions locally. In agreement with outcomes of recent 2D models, the lifetime of an isolated circumprimary disk would be brief, ~10 5 years, because of its compact nature, requiring a long-term external supply of mass to allow for the in situ formation of a giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Measuring the density, viscosity, and surface tension of molten titanates using electrostatic levitation in microgravity

Rare earth and barium titanates are useful as ferroelectric, dielectric, and optical materials. Measurements of their thermophysical properties in the liquid state can help guide melt processing technologies for their manufacture and advance understanding of fragile liquids' behavior and glass formation. Here, we report the density, thermal expansion, viscosity, and surface tension of molten BaTi 2 O 5 , BaTi 4 O 9 , and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). Measurements were made using electrostatic levitation and droplet oscillation techniques in microgravity, which provide access to quiescent liquid droplets and deep supercooling of 510–815 K below the equilibrium melting points. Densities were measured over 900–2400 K. Viscosities were similar for all four compositions, increasing from ~10 mPa s near 2100 K to ~30 mPa s near 1750 K. Surface tensions were 450–490 dyn cm -1 for the rare earth titanates and 383–395 dyn cm -1 for the barium titanates; surface tensions of all compositions had small or negligible temperature dependence over 1700–2200 K. In conclusion, for solids recovered after melt quenching, x-ray microtomography revealed the fracture mechanics in crystalline products and minimal internal porosity in glass products, likely arising from entrapped gas bubbles. Internal microstructures were generally similar for products processed either in microgravity or in a terrestrial aerodynamic levitator.

42 ENGINEERING↗
DOE OSTI2025

Structure–property relations of binary ferrite melts

Molten ferrite systems are used in the smelting and refining processes in steelmaking, to reduce the loss of metals in slags and to accelerate reaction rates. Here, high-energy x-ray diffraction experiments have been performed on aerodynamically levitated molten spheres of 43BaO–57FeO X and 43SrO–57FeO X at 1873 K using laser beam heating. The composition was varied within the range of x = 1–1.5 by changing the oxygen partial pressure of the levitation gas. The corresponding x-ray pair distribution functions have been interpreted using empirical potential structure refinement (EPSR) modeling. In oxygen-rich melts (x = 1.5), our EPSR models indicate very similar structures for the different alkaline-earth liquids, with both the Ba–O and Sr–O coordination numbers to be ∼8.4 and the total Fe–O coordination numbers ∼5.7. However, our models show that in reducing environments, the Fe 3+ and Fe 2+ ions exhibit very different behaviors in the Ba- and Sr-ferrite liquids. In the Ba-ferrite melt, the Fe 3+ –O coordination number decreases from 5.7 (at x = 1.5) to 5.2 (at x = 1.07), whereas Fe 2+ –O remains constant at ∼5.0 across the same compositional range. In the Sr melts, both the Fe 2+ –O and Fe 3+ –O coordination numbers rise from ∼5.7 (at x = 1.5) to 6.3 (at x = 1.07). All models show the structures to be heterogeneous with intertwined nanometer sized clusters or channels of Ba/Sr–O and Fe–O polyhedra that grow as oxygen content is reduced. Changes in the viscosity and electrical properties are interpreted in terms of the number of bridging and non-bridging oxygens associated with FeO 4 tetrahedra and concentration of charge carriers, respectively.

Benmore, Chris J. [Argonne National Laboratory (AN↗
DOE OSTI2025

Structure of molten ytterbium aluminum garnet

Rare earth aluminum garnets are important materials in optical, dielectric, and thermal barrier applications. To advance the understanding of their melt processing and glass forming ability, we report the atomic structure of molten Yb 3 Al 5 O 12 over 1770–2630 K, which spans the equilibrium and supercooled liquid regimes. The melt density at T m = 2283 K is 5.50 g cm –3 , measured via silhouette imaging of electrostatically levitated drops over 1010–2420 K. Four separate structure measurements were made with aerodynamically levitated melts using x-ray and neutron diffraction with isotope substitution of Yb ( 172 Yb, 174 Yb, or nat Yb). Empirical potential structure refinement models were developed, which are in excellent agreement with the experiments. Coordination environments for Al–O are predominantly 4- and 5-coordinate, with a mean coordination of n AlO = 4.43(8), while Yb–O environments mostly range from 5- to 8-coordinate, with n YbO = 6.26(8). The cation–oxygen polyhedra are connected primarily by corner-sharing, with edge-sharing constituting up to ~1/3 of the connectivity among polyhedra with Yb or higher-coordinated Al–O. Structurally, the –Al–O– network in molten Yb 3 Al 5 O 12 appears conducive to glass formation: n OAl = 1.85(3), there are 1.86 AlO x –AlO x connections per Al atom (e.g., a mixture of Q 3 and Q 4 units), and the modal ring size is six cations. These characterize a network that is somewhat less constrained compared to SiO 2 glass, yet Yb 3 Al 5 O 12 cannot be quenched into crystal-free glass. Here, aluminum garnet compositions with larger rare earth cations do form glass, so these characterizations help reveal the structural characteristics corresponding to the limit of glass forming ability in rare earth aluminates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Soft x-ray spectroscopy of ammonium sulfate aerosols at varied pH conditions

Aqueous aerosols are useful model systems for understanding the physical chemistry that takes place in the Earth’s atmosphere, as well as the chemistry of other solar system objects. Ammonium sulfate aerosols are impacted by anthropogenic sources such as farming and shipping and are understood to be important seeds of cloud nucleation in the atmosphere, affecting climate. X-ray photoelectron spectroscopy and near edge x-ray absorption fine structure spectroscopy were used in tandem to probe the surface and bulk properties of aqueous (NH 4 ) 2 SO 4 , respectively. Aerosolized solutions of (NH 4 ) 2 SO 4 , some altered with NaOH to modify pH, were introduced via an aerodynamic lens to a velocity map imaging instrument for detection. The results show that as pH and sodium cation concentration increase, sulfate anion and ammonia become more prevalent at the surface, and the aerosol surface appears to become drier. However, most of the aerosol remains aqueous, with ion concentrations insensitive to the addition of NaOH. Density functional theory calculations were also performed to probe the coordination environment at the aerosol surfaces to understand the underlying phenomena. Finally, the changes seen on the surface of the aerosol underscore the importance of pH in regulating the structure and chemical properties of atmospherically relevant aerosols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗