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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Stabilization of scandium rich spinel ferrite CoFe{sub 2−x}Sc{sub x}O{sub 4} (x≤1) in thin films

Scandium rich cobalt ferrites Co{sub y}Fe{sub 3−x−y}Sc{sub x}O{sub 4} with y~1 never obtained in bulk could be stabilized in pulsed laser deposited thin films. Scandium contents of up to x=1 are reached. The cell parameter increases versus x as awaited when considering the size of scandium. It is equal to 0.8620 nm for x=1, significantly higher than that of CoFe{sub 2}O{sub 4} (0.8396 nm). The lattice mismatch between the MgO (100) substrate and the scandium-containing spinel leads to an increased roughness. Cobalt is displaced from the octahedral site by Sc and mainly occupies the tetrahedral sites for high x values. - Graphical abstract: Magnification of the XRD patterns recorded on thin films of CoFe{sub 2-x}Sc{sub x}O{sub 4} for x=0, 0.45, 1 and 1.2, the arrows denote the (004) and (008) diffraction lines of the spinel phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Diffusion behavior of Ag in TiO2 nanofilms

Highlights: • We prepared Ag/TiO{sub 2} bilayer nanofilms and heat treatment at 400 °C lead to the formation of Ag nanoparticles, which evenly distributed inside TiO{sub 2} nanofilms. • Ag is not oxidized during the heat treatment. • The morphology and size of Ag nanoparticles after heat treatment is temperature related, higher temperature lead to larger Ag nanoparticles on the surface of the film. • The diffusion process is of Ag much easier in amorphous than in anatase structure. - Abstract: Using magnetron sputtering, Ag/TiO{sub 2} bilayer nanofilms were deposited on glass substrates. Heat-treating the Ag/TiO{sub 2} nanofilms at 400 °C led to the formation of Ag nanoparticles, which dispersed inside the TiO{sub 2} films as well as the free surface of the TiO{sub 2} films. After heat treatment the sample at 500 °C, larger Ag nanoparticles could be observed on the surface, which means the particle size after heat treatment is temperature related. Anatase TiO{sub 2} phase was formed after the Ag/TiO{sub 2} films were heat-treated at 400 °C. SEM and TEM were used to investigate the morphology and structure of the films and it was found that Ag was not oxidized during heat treatment. The diffusion process of Ag in TiO{sub 2} film is also related to the order of Ag layer and TiO{sub 2} layer on glass substrate. Moreover, the diffusion process is much easier in amorphous than that in anatase structure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Cr3 Triangles induced competing magnetic interactions in the new metal boride TiCrIr2B2: An NMR and DFT study

Highlights: • One-dimensional trigonal arrangements of chromium atoms (Cr{sub 3}) was found in TiCrIr{sub 2}B{sub 2}. • Competing weak ferromagnetic and strong antiferromagnetic interactions support an itinerant d-band character for TiCrIr{sub 2}B{sub 2}. • Spin-polarized and non-spin-polarized DOS results for TiCrIr{sub 2}B{sub 2} unveil an electronic instability and the presence of a pseudogap at E{sub F}, respectively. - Abstract: The presence of one-dimensional trigonal arrangements of chromium atoms (Cr{sub 3}) in the structure of TiCrIr{sub 2}B{sub 2} leads to a magnetic transition near ambient temperature. Herein we report an investigation of the nature of electronic and magnetic properties of TiCrIr{sub 2}B{sub 2} via ab initio calculations together with {sup 11}B NMR Knight shift (K) and spin-lattice relaxation rate (1/T{sub 1}) analysis. The presence of a characteristic rectangular powder pattern below 280 K, absence of a Korringa relation, strong enhancement of 1/T{sub 1}.T at low temperatures and weak temperature dependence of K indicate competition between antiferromagnetic and ferromagnetic spin fluctuations in the itinerant d-band electrons, in agreement with ab initio calculations. One-dimensional trigonal arrangements of magnetically active elements in intermetallic compounds, as is found in TiCrIr{sub 2}B{sub 2}, are quite rare and could lead to exotic phenomena such as spin-chirality and quantum criticality in low-dimensional frustrated lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spectroscopic studies of Sm3+ ions doped alkaline-earth chloro borate glasses for visible photonic applications

Highlights: • AECB glasses doped with Sm{sup 3+} ions were synthesized by melt quenching technique. • Bonding parameters reveal bonding nature between Sm-Oxygen as ionic. • Energy transfer leads to shrink in experimental decay times of Sm{sup 3+} ions. • AECB{sub 0}.5Sm glass is apt for designing reddish orange optoelectronic devices. - Abstract: A new series of Sm{sup 3+} ions doped Alkaline-Earth Chloro Borate (AECB) glasses with compositions (25-x)CaO-5SrO-10BaCl{sub 2}-60B{sub 2}O{sub 3}-xSm{sub 2}O{sub 3} (x = 0.1 mol%–2.5 mol%) were prepared by a conventional melt quenching technique and characterized with XRD, absorption, excitation, photoluminescence (PL) and fluorescence decay spectral measurements. From the absorption spectra, Judd-Ofelt (J-O) intensity parameters (Ω{sub 2}, Ω{sub 4}, Ω{sub 6}) have been measured. The PL spectra under 402 nm excitation show bright reddish-orange emission at 602 nm. The decay spectral profiles of {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2} (602 nm) luminescence transition used to measure experimental lifetimes (τ{sub R}). The Inokuti-Hirayama model used to understand the predominant energy transfer mechanism involved in the prepared glasses. The evaluated emission cross-sections (σ{sub se}), branching ratios (β{sub R}) and quantum efficiency (η) allows us to contemplate that the Sm{sup 3+} ions doped AECB glasses are aptly suitable as potential gain mediums for visible reddish orange lasers pumped directly by commercially available 405 nm laser diodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Fast rotation of nuclei with extreme isospin in the vicinity of neutron and proton drip lines

Abstract The analysis of the present understanding of collective rotation in very neutron-rich nuclei is presented. It is shown that collective rotation can lead to the increase of stability of rotational states with increasing spin. The detailed investigation of rotational excitations in very proton-rich nuclei confirms this conclusion and indicates that experimental studies of such features are more feasible in the nuclei near proton drip line. They also show that rotational bands which are proton quasi-bound at zero or low spins can be transformed into proton bound ones at high spin by collective rotation of nuclear systems. This is due to strong Coriolis interaction which acts on high-jor strongly mixed M orbitals and drives the highest in energy occupied single-particle states into negative energy domain. These physical mechanisms lead to a substantial extension of the nuclear landscape beyond the spin zero proton drip line. In addition, a new phenomenon of the formation of giant proton halos in rotating nuclei emerges: it is triggered by the occupation of strongly mixed M intruder orbitals.

Physics↗
DOE OSTI2024

Geometry-complete perceptron networks for 3D molecular graphs

Abstract Motivation The field of geometric deep learning has recently had a profound impact on several scientific domains such as protein structure prediction and design, leading to methodological advancements within and outside of the realm of traditional machine learning. Within this spirit, in this work, we introduce GCPNet, a new chirality-aware SE(3)-equivariant graph neural network designed for representation learning of 3D biomolecular graphs. We show that GCPNet, unlike previous representation learning methods for 3D biomolecules, is widely applicable to a variety of invariant or equivariant node-level, edge-level, and graph-level tasks on biomolecular structures while being able to (1) learn important chiral properties of 3D molecules and (2) detect external force fields. Results Across four distinct molecular-geometric tasks, we demonstrate that GCPNet’s predictions (1) for protein–ligand binding affinity achieve a statistically significant correlation of 0.608, more than 5%, greater than current state-of-the-art methods; (2) for protein structure ranking achieve statistically significant target-local and dataset-global correlations of 0.616 and 0.871, respectively; (3) for Newtownian many-body systems modeling achieve a task-averaged mean squared error less than 0.01, more than 15% better than current methods; and (4) for molecular chirality recognition achieve a state-of-the-art prediction accuracy of 98.7%, better than any other machine learning method to date. Availability and implementation The source code, data, and instructions to train new models or reproduce our results are freely available at https://github.com/BioinfoMachineLearning/GCPNet.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Propane clusters in Titan’s lower atmosphere: insights from a combined theory/laboratory study

ABSTRACT In spite of the considerable advances made by Cassini–Huygens in our understanding of Titan, many questions endure. In particular, the detailed processes that lead to the formation of haze aerosols in Titan’s atmosphere, found in high concentrations at low altitudes, are not well identified. Hydrocarbons, which are abundant constituents of Titan’s cold atmosphere originating from photochemical processes, may simultaneously condense on the surface of existing aerosols, nucleate and grow to generate new aerosol seeds. The relative importance of the various processes depends on several factors, including the saturation ratio. The dynamics of hydrocarbon condensation and nucleation in Titan’s atmosphere remains poorly known. Aiming to progress on these issues, we investigate here the kinetics of propane dimer formation at low temperature through state-of-the-art laboratory experiments combined with theoretical calculations. Our results provide an estimate of the rate coefficients, which are then employed to evaluate the abundance of propane dimers in the lower atmosphere of Titan. The mixing ratios of propane dimers inferred, with a maximum abundance of 10 cm−3 near 100 km, is found to be under the detection limit of the Composite Infrared Spectrometer of the Cassini spacecraft. Based on our results, homogeneous nucleation of the most abundant species appears not to be relevant for the growth of aerosols. Future studies should focus on homogeneous nucleation of polar molecules or alternatively on heterogeneous processes, which are usually more efficient.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

An Investigation of LES Wall Modeling for Rayleigh–Bénard Convection via Interpretable and Physics-Aware Feedforward Neural Networks with DNS

Abstract The traditional approach of using the Monin–Obukhov similarity theory (MOST) to model near-surface processes in large-eddy simulations (LESs) can lead to significant errors in natural convection. In this study, we propose an alternative approach based on feedforward neural networks (FNNs) trained on output from direct numerical simulation (DNS). To evaluate the performance, we conduct both a priori and a posteriori tests. In the a priori (offline) tests, we compare the statistics of the surface shear stress and heat flux, computed from filtered DNS input variables, to the stress and flux obtained from the filtered DNS. Additionally, we investigate the importance of various input features using the Shapley additive explanations value and the conditional average of the filter grid cells. In the a posteriori (online) tests, we implement the trained models in the System for Atmospheric Modeling (SAM) LES and compare the LES-generated surface shear stress and heat flux with those in the DNS. Our findings reveal that vertical velocity, a traditionally overlooked flow quantity, is one of the most important input features for determining the wall fluxes. Increasing the number of input features improves the a priori test results but does not always improve the model performance in the a posteriori tests because of the differences in input variables between the LES and DNS. Last, we show that physics-aware FNN models trained with logarithmic and scaled parameters can well extrapolate to more intense convection scenarios than in the training dataset, whereas those trained with primitive flow quantities cannot. Significance Statement The traditional near-surface turbulence model, based on a shear-dominated boundary layer flow, does not represent near-surface turbulence in natural convection. Using a feedforward neural network (FNN), we can construct a more accurate model that better represents the near-surface turbulence in various flows and reveals previously overlooked controlling factors and process interactions. Our study shows that the FNN-generated models outperform the traditional model and highlight the importance of the near-surface vertical velocity. Furthermore, the physics-aware FNN models exhibit the potential to extrapolate to convective flows of various intensities beyond the range of the training dataset, suggesting their broader applicability for more accurate modeling of near-surface turbulence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Quantum Choreography of the Nucleus: Rotations, Vibrations, and Emergent Structure

Abstract Nuclei are complex many-body quantum systems where interactions of the neutrons and protons via the strong, the weak, and the electromagnetic forces lead to the emergence of simple patterns of energy states that have been described by various theoretical approaches. One of the goals of all the theoretical models is the development of a universal theory that can be applied across the entire chart of nuclides. Significant progress has been made by experiments as well as the increasing sophistication of models, but a universal theory has yet to be established. A recent review of nuclei in the Z = 50–82 region of the chart of nuclides has analyzed all the available compiled data from several decades of studies towards a clarification of the low-lying structure of nuclei. Other reviews have reported and explained the emergence of multiple different shapes in nuclei at somewhat higher excitation energies than the ground state. Some have challenged the interpretation of the first excited K π = 0 + band as a vibration of ground state. This work attempts to provide a guide to determining the nature of the first excited K π = 0 + band in nuclei by the combined use of nuclear lifetimes, energy level evolutions, dynamic moments of inertia, and intrinsic quadrupole moments extracted from transition probabilities. The result is that for a subset of the nuclei in this region, the K π = 0 + band is consistent with the traditional 𝛽-vibration description of an oscillation built on the ground state.

CHFB+5DCH↗
DOE OSTI2018

Impact of numerical choices on water conservation in the E3SM Atmosphere Model version 1 (EAMv1)

Abstract. The conservation of total water is an important numerical feature for global Earth system models. Even small conservation problems in the water budget can lead to systematic errors in century-long simulations. This study quantifies and reduces various sources of water conservation error in the atmosphere component of the Energy Exascale Earth System Model. Several sources of water conservation error have been identified during the development of the version 1 (V1) model. The largest errors result from the numerical coupling between the resolved dynamics and the parameterized sub-grid physics. A hybrid coupling using different methods for fluid dynamics and tracer transport provides a reduction of water conservation error by a factor of 50 at 1∘ horizontal resolution as well as consistent improvements at other resolutions. The second largest error source is the use of an overly simplified relationship between the surface moisture flux and latent heat flux at the interface between the host model and the turbulence parameterization. This error can be prevented by applying the same (correct) relationship throughout the entire model. Two additional types of conservation error that result from correcting the surface moisture flux and clipping negative water concentrations can be avoided by using mass-conserving fixers. With all four error sources addressed, the water conservation error in the V1 model becomes negligible and insensitive to the horizontal resolution. The associated changes in the long-term statistics of the main atmospheric features are small. A sensitivity analysis is carried out to show that the magnitudes of the conservation errors in early V1 versions decrease strongly with temporal resolution but increase with horizontal resolution. The increased vertical resolution in V1 results in a very thin model layer at the Earth's surface, which amplifies the conservation error associated with the surface moisture flux correction. We note that for some of the identified error sources, the proposed fixers are remedies rather than solutions to the problems at their roots. Future improvements in time integration would be beneficial for V1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Analyses of hot/warm CO2 removal processes for IGCC power plants

Abstract Compared with a pulverized coal power plant, the integrated gasification combined cycle (IGCC) has several advantages, including, among others better environmental performance and low CO 2 capture cost. Hot/warm CO 2 removal from syngas has also been a subject of research due to its potentially higher thermal efficiency. In this study, we proposed a generic adsorption based hot/warm CO 2 removal process for IGCC power plants. Through analyses of the proposed generic process we have demonstrated that higher temperature of the hot/warm CO 2 removal process will results in larger heat of adsorption, which in turns may increase energy consumption of the process. Under most of the operating temperature range, hot/warm CO 2 removal process will lead to more electricity loss compared to the baseline Selexol process. However, if the adsorption step takes place at a temperature close to or higher than the highest steam temperature in steam cycle, our analysis indicates that the process may lead to minimal electricity loss. The study also provided some other insights into the pathways for hot/warm CO 2 removal process to improve its energy performance through process and sorbent designs. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On-Line Lead/Water Heat Exchanger Sensor/System Feasibility: CRADA 462 [Abstract Only]

The purpose of this project is to develop and demonstrate the feasibility of a high-temperature sensor for on-line structural health monitoring (OLSHM) of the novel heat exchanger tubes in the Hydromine lead cooled reactor. The high temperature sensor takes advantage of the Hydromine heat exchanger tube design that has a relatively cool inlet temperature (~ 350 °C) and the tube ends are in an Argon gas blanket rather than being submerged in a corrosive fluid and the tube ends are conveniently accessible from the periphery of the heat exchanger shell.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Thermomechanical Modeling of Sintered Silver - A Fracture Mechanics-based Approach: Extended Abstract: Preprint

Sintered silver has proven to be a promising candidate for use as a die-attach and substrate-attach material in automotive power electronics components. It holds promise of greater reliability than lead-based and lead-free solders, especially at higher temperatures (less than 200 degrees Celcius). Accurate predictive lifetime models of sintered silver need to be developed and its failure mechanisms thoroughly characterized before it can be deployed as a die-attach or substrate-attach material in wide-bandgap device-based packages. We present a finite element method (FEM) modeling methodology that can offer greater accuracy in predicting the failure of sintered silver under accelerated thermal cycling. A fracture mechanics-based approach is adopted in the FEM model, and J-integral/thermal cycle values are computed. In this paper, we outline the procedures for obtaining the J-integral/thermal cycle values in a computational model and report on the possible advantage of using these values as modeling parameters in a predictive lifetime model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Resolving intragranular stress fields in plastically deformed titanium using point-focused high-energy diffraction microscopy

Abstract The response of a polycrystalline material to a mechanical load depends not only on the response of each individual grain, but also on the interaction with its neighbors. These interactions lead to local, intragranular stress concentrations that often dictate the initiation of plastic deformation and consequently the macroscopic stress–strain behavior. However, very few experimental studies have quantified intragranular stresses across bulk, three-dimensional volumes. In this work, a synchrotron X-ray diffraction technique called point-focused high-energy diffraction microscopy (pf-HEDM) is used to characterize intragranular deformation across a bulk, plastically deformed, polycrystalline titanium specimen. The results reveal the heterogenous stress distributions within individual grains and across grain boundaries, a stress concentration between a low and high Schmid factor grain pair, and a stress gradient near an extension twinning boundary. This work demonstrates the potential for the future use of pf-HEDM for understanding the local deformation associated with networks of grains and informing mesoscale models. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2022

C−H Activation of Inert Arenes using a Photochemically Activated Guanidinato‐Magnesium(I) Compound

Abstract UV irradiation of solutions of a guanidinate coordinated dimagnesium(I) compound, [{(Priso)Mg} 2 ] 3 (Priso=[(DipN) 2 CNPr i 2 ] − , Dip=2,6‐diisopropylphenyl), in either benzene, toluene, the three isomers of xylene, or mesitylene, leads to facile activation of an aromatic C−H bond of the solvent in all cases, and formation of aryl/hydride bridged magnesium(II) products, [{(Priso)Mg} 2 (μ‐H)(μ‐Ar)] 4 – 9 . In contrast to similar reactions reported for β‐diketiminate coordinated counterparts of 3 , these C−H activations proceed with little regioselectivity, though they are considerably faster. Reaction of 3 with an excess of the pyridine, p ‐NC 5 H 4 Bu t (py Bu t ), gave [(Priso)Mg(py Bu t H)(py Bu t ) 2 ] 10 , presumably via reduction of the pyridine to yield a radical intermediate, [(Priso)Mg(py Bu t ⋅)(py Bu t ) 2 ] 11 , which then abstracts a proton from the reaction solvent or a reactant. DFT calculations suggest two possible pathways to the observed arene C−H activations. One of these involves photochemical cleavage of the Mg−Mg bond of 3 , generating magnesium(I) doublet radicals, (Priso)Mg⋅. These then doubly reduce the arene substrate to give “Birch‐like” products, which subsequently rearrange via C−H activation of the arene. Circumstantial evidence for the photochemical generation of transient magnesium radical species includes the fact that irradiation of a cyclohexane solution of 3 leads to an intramolecular aliphatic C−H activation process and formation of an alkyl‐bridged magnesium(II) species, [{Mg(μ‐Priso −H )} 2 ] 12 . Furthermore, irradiation of a 1 : 1 mixture of 3 and the β‐diketiminato dimagnesium(I) compound, [{( Dip Nacnac)Mg} 2 ] ( Dip Nacnac=[HC(MeCNDip) 2 ] − ), effects a “scrambling” reaction, and the near quantitative formation of an unsymmetrical dimagnesium(I) compound, [(Priso)Mg−Mg( Dip Nacnac)] 13 . Finally, the EPR spectrum (77 K) of a glassed solution of UV irradiated 3 is dominated by a broad featureless signal, indicating the presence of a doublet radical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Panoramic Mapping of Phonon Transport from Ultrafast Electron Diffraction and Scientific Machine Learning

Abstract One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate frequency‐resolved phonon transport. Although recent advances in computation lead to frequency‐resolved information, it is hindered by unknown defects in bulk regions and at interfaces. Here, a framework that can uncover microscopic phonon transport information in heterostructures is presented, integrating state‐of‐the‐art ultrafast electron diffraction (UED) with advanced scientific machine learning (SciML). Taking advantage of the dual temporal and reciprocal‐space resolution in UED, and the ability of SciML to solve inverse problems involving coupled Boltzmann transport equations, the frequency‐dependent interfacial transmittance and frequency‐dependent relaxation times of the heterostructure from the diffraction patterns are reliably recovered. The framework is applied to experimental Au/Si UED data, and a transport pattern beyond the diffuse mismatch model is revealed, which further enables a direct reconstruction of real‐space, real‐time, frequency‐resolved phonon dynamics across the interface. The work provides a new pathway to probe interfacial phonon transport mechanisms with unprecedented details.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Grain Boundary Phases in NbFeSb Half‐Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

Abstract Many thermoelectric materials benefit from complex microstructures. Grain boundaries (GBs) in nanocrystalline thermoelectrics cause desirable reduction in the thermal conductivity by scattering phonons, but often lead to unwanted loss in the electrical conductivity by scattering charge carriers. Therefore, modifying GBs to suppress their electrical resistivity plays a pivotal role in the enhancement of thermoelectric performance, zT . In this work, different characteristics of GB phases in Ti‐doped NbFeSb half‐Heusler compounds are revealed using a combination of scanning transmission electron microscopy and atom probe tomography. The GB phases adopt a hexagonal close‐packed lattice, which is structurally distinct from the half‐Heusler grains. Enrichment of Fe is found at GBs in Nb 0.95 Ti 0.05 FeSb, but accumulation of Ti dopants at GBs in Nb 0.80 Ti 0.20 FeSb, correlating to the bad and good electrical conductivity of the respective GBs. Such resistive to conductive GB phase transition opens up new design space to decouple the intertwined electronic and phononic transport in thermoelectric materials.

36 MATERIALS SCIENCE↗