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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Li Isotope Studies of Olivine in Mantle Xenoliths by SIMS

Variations in the ratio of the stable isotopes of Li are a potentially powerful tracer of processes in planetary and nebular environments [1]. Large differences in the 7Li/6Li ratio between the terrestrial upper mantle and various crustal materials make Li isotope composition a potentially powerful tracer of crustal recycling processes on Earth [2]. Recent SIMS studies of terrestrial mantle and Martian meteorite samples report intra-mineral Li isotope zoning [3-5]. Substantial Li isotope heterogeneity also exists within and between the components of chondritic meteorites [6,7]. Experimental studies of Li diffusion suggest the potential for rapid isotope exchange at elevated temperatures [8]. Large variations in 7Li, exceeding the range of unaltered basalts, occur in terrestrial mantle-derived xenoliths from individual localities [9]. The origins of these variations are not fully understood.

Bell, D. R.↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
DOE OSTI2021

Selective penetration behavior of microgels in superpermeable channels and reservoir matrices

Gel treatment is an effective way to attack excessive water production in many mature oilfields around the world. Selective penetration is desired for successful gel treatments. That is, gel materials should easily penetrate the target zones (i.e., channeling features such as superpermeable channels) without entering/damaging the nontarget zones (i.e., reservoir matrices or oil zones). This study revealed that presence of threshold penetration pressure (ΔP th ) was responsible for selective penetration behavior of tested microgels. The concept of ΔP th was utilized to figure out favorable working conditions for effective gel treatments. Microgel dispersions were injected into superpermeable (super-k) sandpacks (mimicking super-k channels in reservoirs, 60–221 darcies), heterogeneous models with super-k channels (79–230 darcies), and sandstone cores (mimicking reservoir matrices, 50–5000 md). The results demonstrated that a minimum differential driving pressure (i.e., threshold penetration pressure, ΔP th ) was required to push microgel particles to penetrate channels or matrices. The critical penetration behavior was closely related to the particle/pore size ratio. Low ΔP th at smaller particle/pore ratios was beneficial to allow easy penetration of gel materials into the channeling zones. On the contrary, high ΔPth at larger particle/pore ratios was desirable to prevent gel materials from massively invading and damaging the matrices. Instead, the gel particles accumulated at the inlet surface, and a gel cake was gradually formed. The cake further prevented the invasion of the gels. The cake could be removed by chemical breakers to resume the injectivity/productivity of the matrices. Correlations were developed to describe the relationship between ΔP th and particle/pore ratio. A distinct transition was identified at the particle/pore ratio of about 3. This research could help identify the favorable conditions to achieve successful gel treatments. In an effective conformance treatment, the particle/pore ratio in the channel should be sufficiently low to allow easy penetration of gel materials into the channel (e.g., particle/pore ratio<2 in this study). Meanwhile, the particle/pore ratio in the matrix should be large enough to support a high ΔP th and thus prevent massive gel invasion into the matrix. This study advances the current pore scale studies (a single particle passing through a single channel) to Darcy-scale characterization.

02 PETROLEUM↗
DOE OSTI2020

Eulerian thermo-mechanical simulations of heterogeneous solid propellants using an approximate projection method

We present a mathematical model that describes thermo-mechanical deformations and thermal gradients on the unsteady burning of a heterogeneous solid propellant. A scaling study shows that the deformations in solid at combustion timescales can be treated as quasi-static. The resulting thermo-mechanical formulation is formulated on a Cartesian grid and makes use of a weak form of Chorin-type projection method to deal with large difference in shear modulus of constituent materials. Further, a one-dimensional verification study is carried out by comparing numerical simulations with those of an analytical model. In addition, convergence studies for a two-dimensional propellant sandwich configuration are presented for the stress, velocity, and reference map components. Finally, simulations are carried out for a two-dimensional random propellant pack and the time-averaged burn rate and strains are reported.

42 ENGINEERING↗
DOE OSTI2022

Cluster dynamics modeling of Mn-Ni-Si precipitates coupled with radiation-induced segregation in low-Cu reactor pressure vessel steels

Formation of precipitates enhanced or induced by irradiation causes hardening and embrittlement of nuclear structural materials. Post-irradiation microstructure characterization of reactor pressure vessel (RPV) steels has shown that precipitation can be strongly associated with radiation-induced segregation (RIS) of solutes on dislocations. However, RIS and precipitation have not been coupled in previous precipitation modeling of RPV steels. Here in this study, a new hybrid and spatially-dependent precipitation model is developed that couples cluster dynamics with RIS, providing an unique way to account for concurrent evolution of heterogeneous cluster densities as well as solute and point defect concentration profiles. The model is applied to study the segregation of Mn, Ni, and Si on dislocations and heterogeneous nucleation of Mn-Ni-Si rich precipitates (MNSPs) in a low-Cu RPV steel. The result shows that the onset of MNSP nucleation on dislocations occurs at the fluence of 2 x 10 23 n.m -2 . The number density and mean radius can reach ~ 10 24 m -3 and 1-2 nm at high fluence, respectively. These observations suggest that the role of RIS and heterogeneous nucleation can be significant for RPV steels under a high fluence of irradiation. Results of simulations adopting various dose rates and dislocation densities show an increased fraction of MNSPs on dislocations at the condition of low dose rate, high dislocation density, and high fluence.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Directing Assembly of Mesoscale Multi‐Shell Morphologies of DNA Origami Crystals

Nature builds hierarchically ordered materials, such as seashells, wood, and bones, through spatially and temporally regulated growth. Mimicking such a level of control in synthetic systems remains challenging, particularly in achieving multiscale organizations with prescribed nanoscale arrangements and desired material morphologies. In this study, we introduce a DNA-based self-assembly strategy for constructing diverse multi-shell mesoscale morphologies from nanoscale lattices, enabling prescribed structural, and compositional 3D material patterns. Using DNA origami frames as modular monomers, we direct anisotropic epitaxial growth through addressable DNA frame binding motifs and encapsulate nanoparticles (NPs) in desired 3D patterns. Sequential monomer addition under thermodynamically favorable conditions enables shell growth through heterogeneous nucleation while minimizing unwanted homogeneous nucleation. Here, we demonstrate that DNA-encoded addressability enables epitaxial shell growth along specific lattice directions, yielding crystals with multilayered mesoscale organization, including tube-like (sushi roll) and plate-like (macaron) morphologies. Shell-specific NP configurations and compositions are achieved through addressable and differentiated placement of NPs within each shell, as validated by small-angle x-ray scattering and cross-sectional scanning transmission electron microscopy. We further demonstrate addressable NP release and reveal that shells modulate release kinetics. Together, these findings establish a platform for fabricating DNA origami crystals with programmable mesoscale morphologies, nanoscale structure, composition, and transport properties.

3D patterning↗
DOE OSTI2021

Noise reduction in X-ray photon correlation spectroscopy with convolutional neural networks encoder–decoder models

Abstract Like other experimental techniques, X-ray photon correlation spectroscopy is subject to various kinds of noise. Random and correlated fluctuations and heterogeneities can be present in a two-time correlation function and obscure the information about the intrinsic dynamics of a sample. Simultaneously addressing the disparate origins of noise in the experimental data is challenging. We propose a computational approach for improving the signal-to-noise ratio in two-time correlation functions that is based on convolutional neural network encoder–decoder (CNN-ED) models. Such models extract features from an image via convolutional layers, project them to a low dimensional space and then reconstruct a clean image from this reduced representation via transposed convolutional layers. Not only are ED models a general tool for random noise removal, but their application to low signal-to-noise data can enhance the data’s quantitative usage since they are able to learn the functional form of the signal. We demonstrate that the CNN-ED models trained on real-world experimental data help to effectively extract equilibrium dynamics’ parameters from two-time correlation functions, containing statistical noise and dynamic heterogeneities. Strategies for optimizing the models’ performance and their applicability limits are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microscopic ergodicity breaking governs the emergence and evolution of elasticity in glass-forming nanoclay suspensions

We report a study combining x-ray photon correlation spectroscopy (XPCS) with in situ rheology to investigate the microscopic dynamics and mechanical properties of aqueous suspensions of the synthetic hectorite clay Laponite, which is composed of charged, nanometer-scale, disk-shaped particles. The suspensions, with particle concentrations ranging from 3.25 to 3.75 wt%, evolve over time from a fluid to a soft glass that displays aging behavior. The XPCS measurements characterize the localization of the particles during the formation and aging of the soft-glass state. The fraction of localized particles f 0 increases rapidly during the early formation stage and grows more slowly during subsequent aging, while the characteristic localization length r loc steadily de- creases. Despite the strongly varying rates of aging at different concentrations, both f 0 and r loc scale with the elastic shear modulus G' in a manner independent of concentration. During the later aging stage, the scaling between r loc and G' agrees quantitatively with a prediction of naive mode coupling theory. Breakdown of agreement with the theory during the early formation stage indi- cates the prevalence of dynamic heterogeneity, suggesting the soft solid forms through precursors of dynamically localized clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pt Catalysts Modified with Manganese Oxide through Atomic Layer Deposition for CO Oxidation: Establishing a Coating Layer above or below Pt

The effect of atomic layer deposition (ALD) of manganese oxide on CO oxidation over Pt/Al2O3 is investigated. Two types of catalysts with a thin MnOx layer coated on or under the Pt nanoparticles (NPs) are prepared, and a pristine Pt/Al2O3 catalyst is used as a reference sample. The addition of the ALD layers improves the catalyst durability and both catalysts with MnOx exhibit greater stability after thermal aging at 1073-K. Besides, MnOx promotes CO oxidation through active Pt-MnOx interfacial sites, showing a reaction rate up to 35-fold faster than that of unmodified Pt. Interestingly, the CO adsorption ability of the Pt catalysts with MnOx overcoats is greatly suppressed after the high-temperature calcination; however, the reaction rate of CO oxidation is still excellent. This phenomenon is because the uniformly covered MnOx with two atomic layers diminishes the exposed Pt surface, but the reaction near the Pt-MnOx interfacial site still occurs. Our results guide the effective use of ALD, which is actively applied to heterogeneous catalysis, and provide a novel direction to control metal-assisted interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chemistry in Retrieved Ryugu Asteroid Samples Revealed by Non-Invasive X-ray Microanalyses: Pink-Beam Fluorescence CT and Tender-Energy Absorption Spectroscopy

The Hayabusa2 space mission recently retrieved 5.4 g of material from asteroid Ryugu, providing the first direct access to pristine material from a carbonaceous asteroid. This study employs a novel combination of non-invasive synchrotron X-ray techniques to examine microscale chemistry (elemental distributions and element-specific chemical speciation and local structure) inside Ryugu grains without physically cutting the samples. Manganese primarily occurs in carbonate: Mn-bearing dolomite with minor earlier ankerite. Iron sulfides present as large single grains and as smaller particles in the finer-grained matrix are both predominantly pyrrhotite. At the 5 μm scale, Fe sulfides do not show the mineralogical heterogeneity seen in many carbonaceous meteorites but exhibit some heterogeneous localized oxidation. Iron is present often as intergrowths of oxide and sulfide, indicating incomplete replacement. Trace selenium substitutes for S in pyrrhotite. Copper is present as Fe-poor Cu sulfide. These results demonstrate multiple episodes of fluid alteration on the parent body, including partial oxidation, and help constrain the sequence or evolution of fluids and processes that resulted in the current grain-scale mineralogical composition of Ryugu materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale secondary electron imaging for heterogeneous catalysis research

Surface characterization at the atomic scale is essential for understanding the catalytic properties of supported metal nanoparticles. Secondary electron (SE) imaging in scanning transmission electron microscopy (STEM) provides three-dimensional surface topographic information, enabling the characterization of the size, morphology, and distribution of supported nanoparticles. Furthermore, real-time observation of catalyst materials in a gaseous environment would enhance the understanding of catalyst dynamics under operational conditions. Ongoing technical developments in SE-STEM and advancements in computational methods are expected to facilitate atomic-scale surface observations and enable more quantitative and statistical analyses. This progress will not only elucidate fundamental mechanisms at the atomic level but also provide comprehensive and universal insights into catalyst performances. Here, this minireview showcases the recent advancements and research findings in surface-sensitive SE imaging in STEM for the characterization of active catalyst materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe–Salpeter equation (BSE) for electron–hole pairs usually yields accurate predictions of absorption spectra, but it is computationally expensive, especially if thermal averages of spectra computed for multiple configurations are required. We present a method based on machine learning to evaluate a key quantity entering the definition of absorption spectra: the dielectric screening. We show that our approach yields a model for the screening that is transferable between multiple configurations sampled during first principles molecular dynamics simulations; hence it leads to a substantial improvement in the efficiency of calculations of finite temperature spectra. We obtained computational gains of one to two orders of magnitude for systems with 50 to 500 atoms, including liquids, solids, nanostructures, and solid/liquid interfaces. Importantly, the models of dielectric screening derived here may be used not only in the solution of the BSE but also in developing functionals for time-dependent density functional theory (TDDFT) calculations of homogeneous and heterogeneous systems. Overall, our work provides a strategy to combine machine learning with electronic structure calculations to accelerate first principles simulations of excited-state properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Water Interplays during Dysprosium Electrodeposition in Pyrrolidinium Ionic Liquid: Deconvoluting the Pros and Cons for Rare Earth Metallization

The electrochemical production of rare earth metals (REMs) in ionic liquids (ILs) has received much attention as a promising, sustainable and replacement to the molten salt electrolysis. Water additives have been recently suggested as a strategy to overcome the limitations of the ionic liquid process, but without complete assessment of its overall viability for the REMs production. In this regard, a full investigation of water impact on dysprosium (Dy) electrodeposition in pyrrolidinium triflate (BMPyOTf) ionic liquid was carried out. Water introduction was revealed to involve an interplay of implications on the electrodeposition process, including coordination, speciation, reduction pathways, interfacial dynamics, nucleation and metal stability and purity. In highly dry conditions, the reduction occurs at very negative potentials (-3.3V) in a consecutive pathway, resulting in negligible metal electrodeposition (low rate and efficiency) at the electrode surface. Initial water introduction (<30% molar fraction) leads to partitioning of the Dy complex between water and IL coordinated speciation, giving rise to an additional wave at more positive potentials (-2.4V). Probing and quantification of the heterogeneous Dy speciation by spectroscopic analyses enabled the uncovering of the reduction mechanism and accurate evaluation of the mass transport properties. While lowering the reduction thermodynamics, water addition also improved the nucleation, deposition rate and faradaic efficiency. In spite of these benefits, stripping voltammetric analysis also indicated substantial chemical reactivity of the deposited Dy metal with water additives and/or electrolyte components, under extended timescales. Surface characterization of the obtained product confirmed limited Dy metal stability (mostly oxidized/fluorinated) and purity (~60%) in the studied system. Moreover, high water introduction (>30% molar fraction) was shown to trigger a fast hydrogen evolution reaction (HER), downgrading the robustness of system efficiency. We report the overall impact of water additives seems to engender both promoting and mitigating effects on the Dy electrodeposition process, making the case for more innovative strategies to be sought.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Assessing an aqueous flow cell designed for in situ crystal growth under X-ray nanotomography and effects of radiolysis products

Nucleation and growth of minerals has broad implications in the geological, environmental and materials sciences. Recent developments in fast X-ray nanotomography have enabled imaging of crystal growth in solutions in situ with a resolution of tens of nanometres, far surpassing optical microscopy. Here, a low-cost, custom-designed aqueous flow cell dedicated to the study of heterogeneous nucleation and growth of minerals in aqueous environments is shown. To gauge the effects of radiation damage from the imaging process on growth reactions, radiation-induced morphological changes of barite crystals (hundreds of nanometres to ∼1 µm) that were pre-deposited on the wall of the flow cell were investigated. Under flowing solution, minor to major crystal dissolution was observed when the tomography scan frequency was increased from every 30 min to every 5 min (with a 1 min scan duration). The production of reactive radicals from X-ray induced water radiolysis and decrease of pH close to the surface of barite are likely responsible for the observed dissolution. The flow cell shown here can possibly be adopted to study a wide range of other chemical reactions in solutions beyond crystal nucleation and growth where the combination of fast flow and fast scan can be used to mitigate the radiation effects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of heat treatment on microstructural evolution and hardness homogeneity in laser powder bed fusion of alloy 718

The thermal history developed in laser powder bed fusion (LPBF) processes has been shown to be complex resulting in equally complex microstructures and mechanical properties. Microscopic observations and Vickers micro-hardness mapping measurements were carried out on diff ;erent section planes of LPBF alloy 718 cuboids. Three-dimensional finite element analysis was used to simulate thermal history and to predict the residual stress distribution in the as-built material. Computational thermodynamics was used to predict the micro-segregation and nucleation driving force of various phases in the bulk and in segregated regions. Varied heat-treatments such as simulated hot isostatic pressing, and double aging were applied. Their influence on the microstructure, microsegregation, precipitate formation, and micro-hardness variations of LPBF alloy 718 were investigated. Hardness map results showed heterogeneous micro-hardness on the xy- and xz-planes of the as-built parts where the bottom plane and center regions had larger hardness of ~315 HV 0.5 while the top plane and contours showed hardness of ~300 HV 0.5 . It was found that the aging treatment increased the overall hardness of the as-built condition from ~310 HV 0.5 to 470 HV 0.5 but also increased the hardness gradient throughout the coupon. After simulated hot isostatic pressing process (i.e., without applied pressure) at 1020 °C for 4 h followed by water quench (HIPWQ), the hardness gradient and hardness was minimized (~210 HV 0.5 ) as the microstructure transitioned from heterogeneous columnar grains in the as-built condition to more uniform recrystallized grains. A double aging treatment was applied to enhance hardness from ~210 HV 0.5 to ~440 HV 0.5 . Finally, HIPWQ followed by double aging produced a homogeneous microstructure and more uniform hardness map with enhanced mechanical properties in LPBF alloy 718 coupons.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamics and observational signatures of core-collapse supernovae with central engines: hydrodynamics simulations with Monte Carlo post-processing

A long-lived central engine embedded in expanding supernova ejecta can alter the dynamics and observational signatures of the event, producing an unusually luminous, energetic, and/or rapidly evolving transient. We use 2D hydrodynamics simulations to study the effect of a central energy source, varying the amount, rate, and isotropy of the energy deposition. We post-process the results with a time-dependent Monte Carlo radiation transport code to extract observational signatures. The engine excavates a bubble at the centre of the ejecta, which becomes Rayleigh–Taylor unstable. Sufficiently powerful engines are able to break through the edge of the bubble and accelerate, shred, and compositionally mix the entire ejecta. The breakout of the engine-driven wind occurs at distinct rupture points, and the outflowing high-velocity gas may eventually give rise to radio emission. The dynamical impact of the engine leads to faster rising optical light curves, with photon escape facilitated by the faster expansion of the ejecta and the opening of low-density channels. For models with strong engines, the spectra are initially hot and featureless, but later evolve to resemble those of broad-line Ic supernovae. Under certain conditions, line emission from ionized, low-velocity material near the centre of the ejecta may be able to escape and produce narrow emission similar to that seen in interacting supernovae. We discuss how variability in the engine energy reservoir and injection rate could give rise to a heterogeneous set of events spanning multiple observational classes, including the fast blue optical transients, broad-line Ic supernovae, and superluminous supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Molecular Heterogeneous Multiferroics (DOE BES Final Technical Report)

This project aims to explore a new class of molecular heterogeneous multiferroics towards room temperature stimuli-responsive magnetoelectricity by untangling the complex interplay between molecular magnetism and molecular ferroelectricity, and their stimuli-responsiveness. The research hypothesis is to examine if the rational design and molecular engineering of hydrogen bonded molecular heterogeneous multiferroics will enable rapid proton-transfer between molecular ferroelectric and magnetic building blocks to control its magnetism and intramolecular spin and dipole interactions, a promising pathway toward a new mechanism of room temperature ME coupling effect in molecular materials. With arbitrary choice and precise organization of molecular building blocks underlying tunable spin and dipole interactions, driven by external stimuli (electrical, magnetic and optical), a variety of multifunctional molecular multiferroics will be created and characterized, which could provide the understanding for the design of next-generation stimuli-responsive molecular magnetoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗