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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 379 records · Page 21

InDEEP, DEEC-Tec, and Direct Generation Synergies for Ocean Wave Energy: Wave Energy Scotland's Direct Generation Programme Review

The presentation highlights: (i) how DEEC-Tec, advanced through the U.S. DOE's InDEEP Prize, holds the potential to redefine ocean wave energy conversion through modular, embedded energy conversion; (ii) a global scan that identified 158 participants and 35 promising concepts, showcasing strong international momentum; (iii) InDEEP's innovation-first approach and how it complements Wave Energy Scotland's structured Direct Generation research; and (iv) the ongoing and possible future collaborative pathways for co-funded trials, joint metric/standards developments, and maturation of these technologies toward and real-world deployment.

16 TIDAL AND WAVE POWER↗

MHD waves detected by ICE at distances greater than or = 28 million km from Comet Halley: Cometary or solar wind origin?

Spectral analyses of the high resolution magnetic field data are employed to determine if there is evidence of cometary heavy ion pickup when ICE was closest to Halley. No evidence for the presence of heavy ion cyclotron waves is found. However, two wave modes are discovered in the solar wind: electromagnetic ion cyclotron waves and drift mirror mode waves. Both modes have scales of 10 to 60 s (1 to 6 Tp) in the spacecraft frame. The possibility of wave generation by cometary hydrogen pickup is explored. Theoretical and experimental evidence indicates that cometary origin is improbable. The most likely source is plasma instabilities associated with solar wind stream-stream interactions. Very low frequency electrostatic emissions occur in field minima or at gradients of the drift mirror structures. Possible generation mechanisms of drift mirror mode waves, cyclotron waves, and electrostatic waves are discussed.

Tsurutani, B. T.↗

Particle Acceleration by Dense Impulsive Structures Moving in Ambient Magnetospheric Plasma. 3-D Hybrid Kinetic Modeling and MMS Observations

High resolution observations of dense plasma impulsive structures moving through an ambient background magnetospheric flows were captured by the Magnetospheric Multiscale mission. The observations show particle heating and acceleration, shock-like wave formation, and whistler wave excitation inside the interface between the dense impulsive plasma structures and the ambient plasma. A multiscale hybrid kinetic simulation provides an explanation of the observed wave-particle interactions with the assumption that the dense plasma structures may be represented by plasma clouds which are formed at the magnetopause layer due to reconnection processes. Plain Language Summary: Dense, impulsive plasma structures moving through a background plasma were captured by the NASA Magnetospheric Multiscale mission. The observations show that the dense structures can generate strong perturbations in the electromagnetic field and shock-like waves. Interactions between these electromagnetic waves and the particles results in particle acceleration. 3-D hybrid kinetic modeling (particle description for ions and fluid description for electrons) was used to investigate the plasma physics of the observed structures. It was assumed that the plasma clouds were formed by magnetic field reconnection inside the magnetopause, which is the interface between the solar wind particles and the cold low-density magnetospheric plasma. The work helps us understand the plasma environment at the interface between the Earth and solar wind, near planetary moons, within astrophysical explosions, and possibly at the interface between the solar wind and local interstellar medium.

A. S. Lipatov↗

Structural mechanics simulations

Sandia National Laboratory has a very broad structural capability. Work has been performed in support of reentry vehicles, nuclear reactor safety, weapons systems and components, nuclear waste transport, strategic petroleum reserve, nuclear waste storage, wind and solar energy, drilling technology, and submarine programs. The analysis environment contains both commercial and internally developed software. Included are mesh generation capabilities, structural simulation codes, and visual codes for examining simulation results. To effectively simulate a wide variety of physical phenomena, a large number of constitutive models have been developed.

Biffle, Johnny H.↗

A Combined Geometric Approach for Computational Fluid Dynamics on Dynamic Grids

A combined geometric approach for computational fluid dynamics is presented for the analysis of unsteady flow about mechanisms in which its components are in moderate relative motion. For a CFD analysis, the total dynamics problem involves the dynamics of the aspects of geometry modeling, grid generation, and flow modeling. The interrelationships between these three aspects allow for a more natural formulation of the problem and the sharing of information which can be advantageous to the computation of the dynamics. The approach is applied to planar geometries with the use of an efficient multi-block, structured grid generation method to compute unsteady, two-dimensional and axisymmetric flow. The applications presented include the computation of the unsteady, inviscid flow about a hinged-flap with flap deflections and a high-speed inlet with centerbody motion as part of the unstart / restart operation.

Slater, John W.↗

2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS

Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

Critical roles of pores and moisture in sustainable nanocellulose-based super-thermal insulators

In a recent report in Matter, Bergström and co-workers describe a novel thermal transport behavior that subverts this assumption of porous materials. In their work, the authors describe a nanocellulose-based foam that features ultrahigh porosity (> 99.6%) and aligned µm-scale pores (10–100 µm) whose radial thermal conductivity (i.e., perpendicular to the pore alignment) is close to that of free air in the dry state. Furthermore, the radial thermal conductivity of the cellulose-based foam can be reduced to ~14 mW/(m·K) when the relative humidity is ~35%. Super-thermal insulators, which demonstrate a thermal conductivity below that of stationary air (~ 25 mW/(m·K), 20 ºC, 1.0 atm), are needed to minimize heat loss in various applications (e.g., buildings, thermal energy storage tanks, cold chain packaging, etc.) to mitigate the energy crisis and reduce carbon emissions. Introducing pores into a material is a facile and effective way to achieve low thermal conductivity as pores can suppress thermal transport through solids by reducing the cross-sectional area and increasing the tortuosity of the heat transfer pathway. In porous structures there are two kinds of pores: open and closed. While increased porosity can reduce heat conduction through solids with an open porous structure, the improved gas conduction creates a competing effect that simultaneously elevates the heat transfer. Therefore, the thermal conductivity of a material with µm-scale open pores is usually larger than that of stationary air. Reducing the pore size to less than the mean free path of air (~ 70 nm, 20 ºC, 1.0 atm) can effectively reduce gas conduction, enabling the material to achieve a thermal conductivity below that of stationary air. However, high cost of the nanosized raw materials and time-consuming fabrication processes limit the large-scale applications of nanoporous thermal insulators. Meanwhile, closed pores can block heat transport only through the continuous gas phase. As a result, the thermal conductivity of a closed porous structure can theoretically be much smaller than that of stationary air if the solid conduction can also be suppressed by (1) lowering the solid content of the material, (2) reducing the thermal conductivity of the building blocks of the material, and/or (3) increasing interfacial thermal resistance between neighboring building blocks. Most processes used to generate porous structures (e.g., supercritical drying, freeze drying) involve a solvent that escapes the material. Therefore, it is difficult to create pores and isolate them simultaneously, preventing the fabrication of super-thermal insulators with closed pores.

36 MATERIALS SCIENCE↗

Atomic-Scale Tracking of Topological Defect Motion and Incommensurate Charge Order Melting

Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural distortions. Incommensurate charge order is readily stabilized in manganese oxides, where it is associated with anomalous electronic and magnetic properties, but its nanoscale structural inhomogeneity complicates precise characterization and understanding of its relationship with competing phases. Leveraging atomic-resolution variable-temperature cryogenic scanning transmission electron microscopy, we characterize the thermal evolution of charge order as it transforms from its ground state in a model manganite system. We find that mobile networks of discommensurations and dislocations generate phase inhomogeneity and induce global incommensurability in an otherwise lattice-locked modulation. Driving the order to melt at high temperatures, the discommensuration density grows, and regions of order locally decouple from the lattice periodicity. Published by the American Physical Society 2025

Schnitzer, Noah (ORCID:0000000210421146)↗

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer

Abstract Motivation The state-of-art protein structure prediction methods such as AlphaFold are being widely used to predict structures of uncharacterized proteins in biomedical research. There is a significant need to further improve the quality and nativeness of the predicted structures to enhance their usability. In this work, we develop ATOMRefine, a deep learning-based, end-to-end, all-atom protein structural model refinement method. It uses a SE(3)-equivariant graph transformer network to directly refine protein atomic coordinates in a predicted tertiary structure represented as a molecular graph. Results The method is first trained and tested on the structural models in AlphaFoldDB whose experimental structures are known, and then blindly tested on 69 CASP14 regular targets and 7 CASP14 refinement targets. ATOMRefine improves the quality of both backbone atoms and all-atom conformation of the initial structural models generated by AlphaFold. It also performs better than two state-of-the-art refinement methods in multiple evaluation metrics including an all-atom model quality score—the MolProbity score based on the analysis of all-atom contacts, bond length, atom clashes, torsion angles, and side-chain rotamers. As ATOMRefine can refine a protein structure quickly, it provides a viable, fast solution for improving protein geometry and fixing structural errors of predicted structures through direct coordinate refinement. Availability and implementation The source code of ATOMRefine is available in the GitHub repository (https://github.com/BioinfoMachineLearning/ATOMRefine). All the required data for training and testing are available at https://doi.org/10.5281/zenodo.6944368.

59 BASIC BIOLOGICAL SCIENCES↗

Impact of magnetic isolation on pointing system performance in the presence of structural flexibility

The inertial pointing stability of a gimbal pointing system (AGS) was compared with a magnetic pointing/gimbal followup system (ASPS), under certain conditions of system structural flexibility and disturbance inputs from the gimbal support structure. Separate 3 degree-of-freedom (3DOF) linear models based on NASTRAN modal flexibility data for the gimbal and support structures were generated for the ASPS configurations. Using the models inertial pointing control loops providing 6dB of gain margin and 45 deg of phase margin were defined for each configuration. The pointing loop bandwidth obtained for the ASPS is more than twice the level achieved for the AGS configuration. The AGS limit is attributed to the gimbal and support structure flexibility. As a result of the higher ASPS pointing loop bandwidth and the disturbance rejection provided by the magnetic isolation ASPS pointing performane is significantly better than that of the AGS system. The low frequency peak of the ASPS transfer function from base disturbance to payload angular motion is almost 60dB lower than AGS low frequency peak.

Seller, J.↗

Group structure selection with random forests

Choosing an appropriate group structure for multigroup transport is far from an exact science. For some applications, one blindly uses a group structure developed years ago by forgotten methods. Furthermore, one sometimes uses the same group structure for a variety of problems, even if the group structure was originally developed with a certain application in mind. In this work, we create optimized group structures with simulated annealing for critical assembly test problems and apply a random forest regressor with bagging to choose the best group structure based on parameters of the different test problems. The optimized group structures were generated using a simulated annealing optimizer for several simple, spherical, and unreflected problems. The optimization was performed to minimize a cost function that included fission rate, absorption rate, leakage, and k{sub eff}. A random forest regressor was then trained on a set of International Criticality Safety Benchmark Evaluation Project inputs and used to select one of these six group structures. The trained machine learning model chose the best group structure 65% of the time, and one of the three best 89% of the time. Furthermore, it decreased the L2 error over all test problems by a factor of 25 when compared to the standard Los Alamos 70-group structure. In other words, the model chose group structure that were far more appropriate for the test problems than the traditional LANL group structure. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Novel High-Performance Mission-Enabling Multi-Purpose Radioisotope Heat Source

Recent studies indicate science mission concepts targeting access to the sub-surface oceans of icy moons require ice-penetrating cryobots powered by advanced Radioisotope Power Systems (RPS). These systems would deliver waste heat for ice-melting in the range of 10 kW. Minimizing the transit time through the kilometers-thick ice shells to just a few years requires these RPS to utilize heat sources having a higher thermal energy volumetric density than the existing flight-qualified General-Purpose Heat Source (GPHS). A Compact Heat Source (CPHS)has been conceptualized in which the graphite impact shells(GIS) of the existing GPHS are rearranged in a hexagonal aeroshell containing seven GIS per module, as opposed to the standard two per module; offering a thermal energy density of 0.57 W/cm3versus 0.29 W/cm3 offered by the GPHS simply from the repackaging of Technology Readiness Level (TRL)9 subassemblies. Preliminary thermal modeling of the CPHS integrated into a notional radioisotope thermoelectric generator(RTG) structure further suggests that centerline temperatures are well within allowable limits during nominal operation. Given the need for the CPHS for a subset of missions, it is worth exploring the applicability of the CPHS for more general RTG purposes. We discuss herein how the CPHS may be implemented with either heritage or in-development thermoelectric converter technologies into a Next-Generation RTG concept. Due to a higher energy density, the legacy heat rejection fin arrangement must be modified to permit a sufficiently low cold-side temperature. Preliminary finite element analysis suggests fin-root temperatures can be kept as low as 520 K while allowing the generator to fit within the usable dimensions of currently available United States Department of Energy shipping containers. Such temperatures would certainly be compatible with the use of high temperature thermoelectric converter technologies.. A prime candidate is the heritage silicon-germanium (SiGe) unicouple, whose design could be adapted by approximately halving the leg-length, but without changes in hot and cold junction interfaces, which are features critical to the proven performance and reliability of these devices. The estimated Beginning of Life power for a SiGe-based CPHS-RTG using 12 CPHS for a thermal inventory of 10.5 kW is greater than 600 W under deep space operating conditions. Using higher performance segmented couples currently in development that are based on skutterudite,La3−xTe4and 14-1-11 Zintl thermoelectric materials in lieu of the SiGe unicouples would increase the power level to more than1 kW. The high specific power (We/kg) attribute of CPHS-RTGs found in this study could potentially enable Radioisotope Electric Propulsion (REP) mission concepts. Past NASA REP mission concept studies identified specific power needs in excess of 6to 8 We/kg. Based on a GPHS-RTG-like system configuration, we show that at fin root temperatures between 530 K and 570K (deep space environment), specific powers exceeding 10 We/kg are achievable using high performance segmented thermoelectric converters. The compact sizing and power density of the CPHS-RTG would constitute a significant step upgrade in specific power when compared to heritage GPHS-RTG (approximately5.1 We/kg) and off-the-shelf Multi-Mission RTG (approximately 2.6 We/kg).

Nesmith, Bill J.↗

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML) scheme coupled with a Bayesian optimization technique that evaluates the GAP model. We apply this scheme to a Hafnium dioxide (HfO 2 ) dataset generated from a "melt-quench" ab initio molecular dynamics (AIMD) protocol. Our results show that the active learning scheme, with no prior knowledge of the dataset, is able to extract a configuration that reaches the required energy fit tolerance. Further, molecular dynamics (MD) simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO 2 with near ab initio precision and quench rates (i.e., 1.0 K/ps) not accessible via AIMD. The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment. In addition, the calculated diffusion constants are in good agreement with previous ab initio studies.

36 MATERIALS SCIENCE↗

Liquid rocket propulsion impeller CFD modeling

Steady-state impeller geometric modeling and typical Navier-Stokes CFD algorithm analysis procedures are assessed using two benchmark quality impeller data sets. Two geometric modeling and grid generation software packages, ICEM-CFD and PATRAN, are considered. Results show that a significant advantage of PATRAN's open-ended architecture is the potential interaction between CFD and structural/thermal analysts inside the mechanical computer-aided engineering environment. However the time required to construct the inducer grid would be unacceptable in a design and engineering environment. The ICEM-CFD package is considered to be more appropriate for structural grid generation but lacks the mature link to structural/thermal analysis arena as compared to PATRAN.

Ratcliff, Mark L.↗

Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique

Ambient pressure stable perovskite oxides with all Bi3+ on the A-site are rare, with only four examples known. Due to the lone pair on Bi 3+ , these materials are seen as the best alternative to Pb-based piezoelectrics, which are used widely in society. The industry standard piezoelectric, Pb (Zr 1 – x Ti x )O 3 , relies on the [001] polarization of PbTiO 3 , but there are currently no ambient pressure stable Bi-based perovskites with this polarization vector, preventing the creation of an analogous system. We present the full structural analysis of the orthorhombic phase of (1 – x)Bi (Ti 3/8 Fe 2/8 Mg 3/8 )O 3 – x CaTiO 3 , which crystallizes in Pna2 1 symmetry with [001] polarization. This symmetry is rare and has only been reported twice for perovskites at ambient conditions. Analysis of maximum entropy method (MEM) models using synchrotron radiation powder X-ray diffraction reveals a disordered A-site configuration, and the MEM/Rietveld technique generates a structural model of this extreme disorder. Combined Rietveld analysis of X-ray and neutron diffraction data yields an accurate description of the local A-site configuration, which we use to understand our dielectric, ferroelectric, and piezoelectric measurements. These results give insight into how to stabilize this unique symmetry and inspire new design principles for Bi-based piezoelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Higher-order corrections to quantum observables in h → WW*

A bstract The Higgs boson decay h → WW * → $$ {\ell}^{+}{\nu}_{\ell }{\ell}^{\prime -}{\overline{\nu}}_{\ell^{\prime }} $$ ℓ + ν ℓ ℓ ′ − ν ¯ ℓ ′ provides a unique window into the structure of the Higgs couplings to electroweak gauge bosons and has recently gained attention for its potential to unveil quantum properties such as quantum entanglement between the intermediate gauge bosons. In this work, we present a systematic study of next-to-leading order electroweak corrections to the angular coefficients characterizing this decay. While these coefficients are highly constrained at leading order, radiative corrections induce shifts of up to 5% to the existing terms and generate novel structures that vanish at leading order, breaking previous relations among coefficients. While higher-order effects influence the results, the two-qutrit quantum structure in the h → WW ∗ channel exhibits greater stability under such corrections than in the previously studied h → ZZ ∗ decay.

Gonçalves, Dorival [Oklahoma State University] (OR↗

MMS Examination of FTEs at the Earth's Subsolar Magnetopause

Determining the magnetic field structure, electric currents, and plasma distributions within flux transfer event (FTE)-type flux ropes is critical to the understanding of their origin, evolution, and dynamics. Here the Magnetospheric Multiscale mission's high-resolution magnetic field and plasma measurements are used to identify FTEs in the vicinity of the subsolar magnetopause. The constant-alpha flux rope model is used to identify quasi-force free flux ropes and to infer the size, the core magnetic field strength, the magnetic flux content, and the spacecraft trajectories through these structures. Our statistical analysis determines a mean diameter of 1,700 ± 400 km (~30 ± 9 d(sub i)) and an average magnetic flux content of 100 ± 30 kWb for the quasi-force free FTEs at the Earth's subsolar magnetopause which are smaller than values reported by Cluster at high latitudes. These observed nonlinear size and magnetic flux content distributions of FTEs appear consistent with the plasmoid instability theory, which relies on the merging of neighboring, small-scale FTEs to generate larger structures. The ratio of the perpendicular to parallel components of current density, R(sub J), indicates that our FTEs are magnetically force-free, defined as R(sub J) < 1, in their core regions (<0.6 R(sub flux rope)). Plasma density is shown to be larger in smaller, newly formed FTEs and dropping with increasing FTE size. It is also shown that parallel ion velocity dominates inside FTEs with largest plasma density. Field-aligned flow facilitates the evacuation of plasma inside newly formed FTEs, while their core magnetic field strengthens with increasing FTE size.

Akhavan-Tafti, M.↗

Interactive grid generation for turbomachinery flow field simulations

The control point form of algebraic grid generation presented provides the means that are needed to generate well structured grids for turbomachinery flow simulations. It uses a sparse collection of control points distributed over the flow domain. The shape and position of coordinate curves can be adjusted from these control points while the grid conforms precisely to all boundaries. An interactive program called TURBO, which uses the control point form, is being developed. Basic features of the code are discussed and sample grids are presented. A finite volume LU implicit scheme is used to simulate flow in a turbine cascade on the grid generated by the program.

Choo, Yung K.↗