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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthesis and Characterization of [Ni(H 2 O)(7-P Ph 2 N ArSO3 ) 2 ](NaBF 4 ) for Light-Driven Quantum Dot-Catalyst Hydrogen Evolution

Light-driven hydrogen generation from water is a route to carbon-neutral fuels. However, the integrated light absorbers and catalysts must be compatible and functional under the same conditions. A sulfate-functionalized complex, [Ni(H 2 O)(7-P Ph 2 N ArSO3 ) 2 ](NaBF 4 ), where P Ph 2 N ArSO3 = 4-(3,6-diphenyl-1,3,6-azadiphosphepan-1-yl)benzenesulfonate), was synthesized and characterized. A solid-state structure from single-crystal X-ray crystallography is also reported. The electrocatalytic activity for hydrogen evolution of this complex in 7:3 H 2 O:CH 3 CN was characterized by cyclic voltammetry and controlled potential electrolysis, with a maximum observed rate of 83 s –1 . Density functional theory was used to characterize the favorable binding of the sulfate functionalities to cadmium sulfide quantum dots. Experimental assembly of these catalysts onto cadmium sulfide quantum dots was successful. In conclusion, both fast electron transfer and light-driven pH-dependent hydrogen evolution were observed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An integrated experimental–modeling approach to identify key processes for carbon mineralization in fractured mafic and ultramafic rocks

Abstract Controlling atmospheric warming requires immediate reduction of carbon dioxide (CO2) emissions, as well as the active removal and sequestration of CO2 from current point sources. One promising proposed strategy to reduce atmospheric CO2 levels is geologic carbon sequestration (GCS), where CO2 is injected into the subsurface and reacts with the formation to precipitate carbonate minerals. Rapid mineralization has recently been reported for field tests in mafic and ultramafic rocks. However, unlike saline aquifers and depleted oil and gas reservoirs historically considered for GCS, these formations can have extremely low porosities and permeabilities, limiting storage volumes and reactive mineral surfaces to the preexisting fracture network. As a result, coupling between geochemical interactions and the fracture network evolution is a critical component of long-term, sustainable carbon storage. In this paper, we summarize recent advances in integrating experimental and modeling approaches to determine the first-order processes for carbon mineralization in a fractured mafic/ultramafic rock system. We observe the critical role of fracture aperture, flow, and surface characteristics in controlling the quantity, identity, and morphology of secondary precipitates and present where the influence of these factors can be reflected in newly developed thermo-hydro-mechanical–chemical models. Our findings provide a roadmap for future work on carbon mineralization, as we present the most important system components and key challenges that we are overcoming to enable GCS in mafic and ultramafic rocks.

58 GEOSCIENCES↗
DOE OSTI2024

Real-time tracking of structural evolution in 2D MXenes using theory-enhanced machine learning

In situ Electron Energy Loss Spectroscopy (EELS) combined with Transmission Electron Microscopy (TEM) has traditionally been pivotal for understanding how material processing choices affect local structure and composition. However, the ability to monitor and respond to ultrafast transient changes, now achievable with EELS and TEM, necessitates innovative analytical frameworks. Here, we introduce a machine learning (ML) framework tailored for the real-time assessment and characterization of in operando EELS Spectrum Images (EELS-SI). We focus on 2D MXenes as the sample material system, specifically targeting the understanding and control of their atomic-scale structural transformations that critically influence their electronic and optical properties. This approach requires fewer labeled training data points than typical deep learning classification methods. By integrating computationally generated structures of MXenes and experimental datasets into a unified latent space using Variational Autoencoders (VAE) in a unique training method, our framework accurately predicts structural evolutions at latencies pertinent to closed-loop processing within the TEM. This study presents a critical advancement in enabling automated, on-the-fly synthesis and characterization, significantly enhancing capabilities for materials discovery and the precision engineering of functional materials at the atomic scale.

47 OTHER INSTRUMENTATION↗
NASA NTRS1987

Polymer crystal growth facility concept for Space Station laboratory module

Interest in materials processing in space began to evolve in the late 1950's through low gravity simulation and some experiments on Apollo flights. Encouraged by the early results and considerations of the likely behavior of liquids and solidification process in low-gravity gave the recognition that this environment might be useful for a variety of unique processes. This generated a number of experimental ideas and gave rise to the design and development of facilities that will perform the experiments in space vehicles. These include the evolution of apparatus leading to the development of facilities for processing of materials on Skylab and now for the Space Transportation System (STS). The U.S. module on Space Station (SS) is going to expand this unique laboratory environment with practically no constraint on materials processing activity. This will need technology advancement for the hardware that will be required in this era. This presentation discusses the current concept for the experimental facility which will be housed in the U.S. Laboratory module on the Space Station and will allow the growth of single crystals of polymeric and organic materials using the state-of-the-art growth techniques.

Mookherji, Tripty↗
DOE OSTI2024

A prediction model of failure threshold for shear deformation in a Zr-based bulk metallic glass

The failure of bulk metallic glasses (BMGs) during plastic deformation at room temperature is abrupt and instantaneous, while the analysis of precursor information based on avalanche events helps predict catastrophic failure. An acoustic emission (AE) signal can provide accurate precursor information for material failure, due to its sensitive and high fast calculation ability. In the current study, AE monitoring tests are carried out during uniaxial compression tests of BMGs at different strain rates. The AE experimental failure threshold, E max , is proposed on the basis of AE cumulative energy, which reflects the intensity of damage evolution at different loading conditions. Compared with the critical shear band velocity (CSBV) associated with stick-slip dynamics of serrated flow, E max is a more sensitive failure parameter since it is connected with the local microscopic changes that occur during the material response process. Here, the E max is obtained prior to reaching the CSBV since the calculation of these two avalanches analysis focuses on the different stages of shear band growth. In particular, AE events are related to the “dry” friction process in the first stage, however, the CSBV is responsible for the “viscous” glide in the second stage. Therefore, Emax is not affected by the complex interactions between the shear bands during the stick-slip process. The maximum avalanche of serrated flow, S max , is proposed as the experimental failure threshold, which depends on the applied strain rate as S max ~ $\dot{ε}$ –λ . According to the relationship of E max and S max , the theoretical failure threshold, E max , follows a criterion E max = 2545$\dot{ε}$ –λ - 4468, where λ is equivalent to 0.15 for this work. Finally, combining the different calculations and AE measurements, this model gives new insights to predict the deformation failure behavior of Zr-based BMGs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mesoscale Modeling for Restructuring and Fragmentation in High Burnup UO 2

This report summarizes the mesoscale modeling conducted in fiscal year 2025 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, focusing on the microstructural evolution and restructuring in high burnup UO 2 nuclear fuel and its impact on fuel fragmentation. We developed a pioneering phase-field model to simulate restructuring behavior across different regions of high burnup fuel, including the dark zone and rim region. A grand-potential-based phase-field model is employed to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of temperature and burnup rate were studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to initiate around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. The restructuring occurs faster with higher burnup rate. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. The predicted microstructures are consistent with experimental observations of the restructured regions. Based on the mesoscale simulations, a mechanistic model for restructuring and grain size evolution was implemented in BISON. Thus, this work provides a first-of-its-kind restructuring model for different regions of high-burnup fuel to BISON. It was shown that the model predicts appropriate grain size evolution along fuel radius as those observed in experiments. This model enables BISON to predict the effect of restructuring on the fission gas release. Finally, the phase-field fracture simulation with dark zone specific microstructures were presented to provide the fragmentation criteria for the dark zone. This work introduces a first-of-its-kind restructuring model for high burnup fuel, significantly enhancing BISON's predictive capabilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Geochemical evolution in Cacapon member: Fluid-rock interaction experiments and model insights for Appalachian Basin geothermal development

Here, this study combines recirculated flow-through experimental results conducted for 17 days at 90C and 200 PSI with reactive transport modeling to estimate fluid-rock interactions occurring in a sandy mudstone using an interbedded sandstone-shale sample from the Cacapon Member of the upper Tuscarora Sandstone/lower Rose Hill Formation for the purpose of geothermal exploration. Results suggest that the fluid and rock are likely to be in or near partial-equilibrium after approximately one year. In addition, after >400 h of continuous injection at 0.05 mL/min (5*10 −8 m 3 /min) the reactive front is restricted to the first ∼13% of the 4 cm*1.6 cm experimental rock length, whereas after >9100 h (∼1 year), the reactive front extends to 30% total length. The rate of changes in dissolution or precipitation are however, very minimal, with all major rock-forming minerals having rates <10 −11 mol/L porous media/s. Reservoir rock in the presence of dilute brine as may be the case during operation of an enhanced geothermal system would experience little alteration during the shut-in phase, and possibly up to one year. These results have utility in geothermal exploration for reservoirs at similar temperatures as well as general fluid-sandy mudstone rock interaction geochemistry.

Appalachian Basin↗
NASA NTRS1997

Analytical, Experimental, and Modelling Studies of Lunar and Terrestrial Rocks

The goal of our research has been to understand the paths and the processes of planetary evolution that produced planetary surface materials as we find them. Most of our work has been on lunar materials and processes. We have done studies that obtain geological knowledge from detailed examination of regolith materials and we have reported implications for future sample-collecting and on-surface robotic sensing missions. Our approach has been to study a suite of materials that we have chosen in order to answer specific geologic questions. We continue this work under NAG5-4172. The foundation of our work has been the study of materials with precise chemical and petrographic analyses, emphasizing analysis for trace chemical elements. We have used quantitative models as tests to account for the chemical compositions and mineralogical properties of the materials in terms of regolith processes and igneous processes. We have done experiments as needed to provide values for geochemical parameters used in the models. Our models take explicitly into account the physical as well as the chemical processes that produced or modified the materials. Our approach to planetary geoscience owes much to our experience in terrestrial geoscience, where samples can be collected in field context and sampling sites revisited if necessary. Through studies of terrestrial analog materials, we have tested our ideas about the origins of lunar materials. We have been mainly concerned with the materials of the lunar highland regolith, their properties, their modes of origin, their provenance, and how to extrapolate from their characteristics to learn about the origin and evolution of the Moon's early igneous crust. From this work a modified model for the Moon's structure and evolution is emerging, one of globally asymmetric differentiation of the crust and mantle to produce a crust consisting mainly of ferroan and magnesian igneous rocks containing on average 70-80% plagioclase, with a large, mafic, trace-element-rich geochemical province, and a regolith that globally contains trace-element-rich material distributed from this province by the Imbrium basin-forming impact. This contrasts with earlier models of a concentrically zoned Moon with a crust of ferroan anorthosite overlying a layer of urKREEP overlying ultramafic cumulates. From this work, we have learned lessons useful for developing strategies for studying regolith materials that help to maximize the information available about both the evolution of the regolith and the igneous differentiation of the planet. We believe these lessons are useful in developing strategies for on-surface geological, mineralogical, and geochemical studies, as well. The main results of our work are given in the following brief summaries of major tasks. Detailed accounts of these results have been submitted in the annual progress reports.

Haskin, Larry A.↗
NASA NTRS1986

Impact experimentation and the microgravity environment: An overview

Impact is an ubiquitous physical process in the solar system. It occurs on all solid bodies and operates over a spectrum of scales, influencing geologic processes ranging from accretion, the early evolution of planetary bodies, the petrogenetic and spatial relations of lunar samples, the surface characteristics and interpretation of spectral data of asteroidal bodies, to the nature of some meteorites. Understanding impact phenomena is therefore paramount in constraining and underpinning a large number of research efforts into fundamental planetary geology. Gravity is an important parameter in impact processes. The physical environment offered by the Space Station represents an unique opportunity to extend the experimental aspect of impact studies into the microgravity (less than 1 g) regime. Through the use of free floating targets, it may be possible to explore in detail phenomena associated with the collision of bodies. Such experiments can address questions regarding early and late accretional processes, catastrophic disruption and asteroidal evolution, as well as the effects of large impacts on the momentum and spin of the target bodies. The last question is of considerable topical interest with respect to the hypothesized origin of the moon by a Mars-sized impact on Earth.

Grieve, R. A. F.↗
NASA NTRS1998

Of mice and genes: evolution of vertebrate brain development

In this review the current understanding of genetic and molecular evolution of development, in particular the formation of the major axis of bilateral animals, is critically evaluated, and the early pattern formation in the hindbrain is related as much as possible to these processes. On the genetic level it is proposed that the exuberant multiplication of regulatory genes compared to that of structural genes relates to the increased flexibility of early vertebrate development. In comparisons to fruit flies, many conserved genes are found to be expressed very differently, while many others seem to reflect a comparable pattern and thus suggest a conservation of function. Even genes with a largely conserved pattern of expression may change the level at which they are expressed and the mechanisms by which they are regulated in their expression. Evolution and development of hindbrain motoneurons is reviewed, and it is concluded that both comparative data as well as more recent experimental data suggest a limited importance for the rhombomeres. Clearly, many cell fate-specifying processes work below the level of rhombomeres or in the absence of rhombomeres. It is suggested that more comparative developmental data are needed to establish firmly the relationship between homeobox genes and rhombomere specification in vertebrates other than a few model species.

NASA Discipline Developmental Biology↗
DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multi-scale structural analysis of swift heavy ion-irradiated ZrO 2 and HfO 2

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

Monoclinic-to-tetragonal phase transformation↗
DOE OSTI2025

Probing the Self-Assembly dynamics of cellulose nanocrystals by X-ray photon correlation spectroscopy

Charge-stabilized colloidal cellulose nanocrystals (CNCs) can self-assemble into higher-ordered chiral nematic structures by varying the volume fraction. The assembly process exhibits distinct dynamics during the isotropic to liquid crystal phase transition, which can be elucidated using X-ray photon correlation spectroscopy (XPCS). Anionic CNCs were dispersed in propylene glycol (PG) and water spanning a range of volume fractions, encompassing several phase transitions. Coupled with traditional characterization techniques, XPCS was conducted to monitor the dynamic evolution of the different phases. Additionally, simulated XPCS results were obtained using colloidal rods and compared with the experimental data, offering additional insights into the dynamic behavior of the system. The results indicate that the particle dynamics of CNCs undergo a stepped decay in three stages during the self-assembly process in PG, coinciding with the observed phases. The phase transitions are associated with a total drop of Brownian diffusion rates by four orders of magnitude, a decrease of more than a thousand times slower than expected in an ideal system of repulsive Brownian rods. Given the similarity in the phase behaviors in CNCs dispersed in PG and in water, we hypothesize that these dynamic behaviors can be extrapolated to other polar solvent environments. Importantly, these findings represent the direct measurement of CNC dynamics using XPCS, underscoring the feasibility of directly assessing the dynamic behavior of other rod-like colloidal suspensions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Temporal and spatial separations between spin glass and short-range order

Broken-symmetry-induced order parameters account for many phenomena in physics. For spin glasses, this framework dictates the theoretical construction, whereas experiments have only established dynamical behaviors but not the physical entity. Experimental techniques have limitations when the spin glass is probed as an isolated state. Here, we create an evolution from a long-range order using well-controlled non-magnetic substitution on a sublattice. Neutron magnetic diffuse scattering of pico-second timescale reveals that the dynamics of short- and long-range order formation are not affected by disorder, but their spatial ranges are. Across all specimens, the inflection point of spin correlation length’s temperature dependence fully matches with the peak in heat capacity, while spin glass can freeze at millisecond timescale either above or below this characteristic temperature of spin-order formation. Our results identify the spin glass as single, uncorrelated spins at domain walls between spin clusters, and an uncorrelated coexistence of the two.

Dronova, Margarita G [Okinawa Institute of Science↗
DOE OSTI2025

Interplay between multipolar order and multipole-induced superconductivity in PrTi 2 Al 20

Multipolar moments entail a new route to tackle frontier problems in superconductivity (SC). A key progress in the search for multipolar SC is the discovery of PrTr 2 Al 20 (Tr = Ti, V), which possesses quadrupolar and octupolar but no magnetic dipolar moments. The Kondo entanglement of these multipolar moments with conduction electrons leads to exotic SC within the multipolar ordered phase, though the precise nature of the SC remains unexplored. We experimentally investigate the SC gap structure of SC in PrTi 2 Al 20 and its La-doping evolution. Our results indicate deviations from a single s-wave gap, instead favoring nodal d-wave or multiple gaps. While the SC is robust against La dilution, the SC gap structure changes with minimal La doping, coinciding with a sharp change in the ferroquadrupolar (FQ) order. This suggests an intimate link between the quadrupolar order parameter and SC pairing, providing insight into the coexistence of SC with multipolar order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deconstructing dynamics of symmetry breaking

The Kibble–Zurek mechanism (KZM) successfully predicts the density of topological defects deposited by the phase transitions, but it is not clear why. Its key conjecture is that, near the critical point of the second-order phase transition, critical slowing down will result in a period when the system is too sluggish to follow the potential that is changing faster than its reaction time. The correlation length at the freeze-out instant $\hat{t}$ when the order parameter catches up with the posttransition broken symmetry configuration is then decisive, determining when the mosaic of broken symmetry domains locks in topological defects. To understand why the KZM works so well, we analyze the Landau–Ginzburg model and show why temporal evolution of the order parameter plays such a key role. In conclusion, the analytical solutions we obtain suggest experimentally accessible observables that can shed light on symmetry-breaking dynamics while testing the conjecture on which the KZM is based.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Excited levels in odd-A silver isotopes populated rn fission of {sup 252}Cf

Excited levels in 111−121 Ag , odd-𝐴 isotopes populated following spontaneous fission of 252 Cf have been studied using high-fold 𝛾 coincidences measured with Gammasphere array of Compton-suppressed Ge spectrometers at Argonne National Laboratory. The experimental information on these nuclei reported before has been corrected and extended. In the work we discuss the evolution of triaxiality in odd-Ag nuclei. Relative positions of the 𝜋⁢𝑝1/2 and 𝜋⁢𝑔9/2 shells defining the 𝑍=40 gap when approaching the 𝑁=82 closure, the 𝜋⁢1/2+⁢[431] intruder bands, the three-quasiparticle configurations, and the so called 𝑗−1 anomaly in odd-Ag nuclei are also discussed.

Urban, W.↗
DOE OSTI2024

Electromagnetic observables of open-shell nuclei from coupled-cluster theory

Here we develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral transform technique, expanding the applicability of coupled-cluster theory for electromagnetic observables beyond closed-(sub)shell nuclei. To validate this new approach, we compute the non-energy-weighted dipole sum rule and the dipole polarizability of 16,24 ⁢O in both the closed-(sub)shell and the new equation-of-motion coupled-cluster frameworks, finding agreement within error bars. We then analyze the evolution of the dipole polarizability along the oxygen and calcium isotopic chains. Our predictions agree well with available experimental data and other available theoretical calculations for the closed-(sub)shell 16,22 ⁢O and the open-shell 18 O. In the calcium isotopes, we observe that our dipole polarizability predictions for open-shell nuclei are lower than those of closed-(sub)shell nuclei. We expect that our predictions for 24 O and 54,56 ⁢Ca will motivate future experimental studies at the drip line.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗