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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

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Does Magnetic Reconnection Occur in the Near Lunar Surface Environment?

The near lunar surface contains small-scale magnetic field structures that provide a natural test bed for observing plasmas with a non-zero Hall electric field, as well as potentially facilitating electron-only reconnection. This study presents observational evidence of magnetized electrons as well as demagnetized ions when THEMIS-ARTEMIS probe B reached an altitude of ~15 km above the lunar surface. Additionally, observations suggest the presence of a field line topology change and traversal of a closed magnetic field structure containing solar wind electrons, suggestive of magnetic reconnection having occurred at some point between the solar wind interplanetary magnetic field and a lunar crustal magnetic field. Thus, the observations presented here are consistent with previous studies that predict prominent Hall electric fields near lunar crustal magnetic fields and further suggest that the solar wind interplanetary magnetic field may reconnect with lunar crustal magnetic fields, most likely via electron-only reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ice Phase Classification Made Easy with Score-Based Denoising

Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamics is complicated by the complex symmetries of ice polymorphs and thermal fluctuations. For this purpose, both traditional order parameters and data-driven machine learning approaches have been employed, but they often rely on expert intuition, specific geometric information, or large training data sets. In this work, we present an unsupervised phase classification framework that combines a score-based denoiser model with a subsequent model-free classification method to accurately identify ice phases. Further, the denoiser model is trained on perturbed synthetic data of ideal reference structures, eliminating the need for large data sets and labeling efforts. The classification step utilizes the smooth overlap of atomic position (SOAP) descriptors as the atomic fingerprint, ensuring Euclidean symmetries and transferability to various structural systems. Our approach achieves a remarkable 100% accuracy in distinguishing ice phases of test trajectories using only seven ideal reference structures of ice phases as model inputs. This demonstrates the generalizability of the score-based denoiser model in facilitating phase identification for complex molecular systems. The proposed classification strategy can be broadly applied to investigate structural evolution and phase identification for a wide range of materials, offering new insights into the fundamental understanding of water and other complex systems.

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

First observation of 28 O

Subjecting a physical system to extreme conditions is one of the means often used to obtain a better understanding and deeper insight into its organization and structure. In the case of the atomic nucleus, one such approach is to investigate isotopes that have very different neutron-to-proton ($N/Z$) ratios than in stable nuclei. Light, neutron-rich isotopes exhibit the most asymmetric $N/Z$ ratios and those lying beyond the limits of binding, which undergo spontaneous neutron emission and exist only as very short-lived resonances (about 10 -21 s), provide the most stringent tests of modern nuclear-structure theories. Here we report on the first observation of 28 O and 27 O through their decay into 24 O and four and three neutrons, respectively. The 28 O nucleus is of particular interest as, with the $Z$ = 8 and $N$ = 20 magic numbers, it is expected in the standard shell-model picture of nuclear structure to be one of a relatively small number of so-called ‘doubly magic’ nuclei. Furthermore, both 27 O and 28 O were found to exist as narrow, low-lying resonances and their decay energies are compared here to the results of sophisticated theoretical modelling, including a large-scale shell-model calculation and a newly developed statistical approach. In both cases, the underlying nuclear interactions were derived from effective field theories of quantum chromodynamics. Finally, it is shown that the cross-section for the production of 28 O from a 29 F beam is consistent with it not exhibiting a closed $N$ = 20 shell structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

1q21.1 distal copy number variants are associated with cerebral and cognitive alterations in humans

Low-frequency 1q21.1 distal deletion and duplication copy number variant (CNV) carriers are predisposed to multiple neurodevelopmental disorders, including schizophrenia, autism and intellectual disability. Human carriers display a high prevalence of micro- and macrocephaly in deletion and duplication carriers, respectively. The underlying brain structural diversity remains largely unknown. We systematically called CNVs in 38 cohorts from the large-scale ENIGMA-CNV collaboration and the UK Biobank and identified 28 1q21.1 distal deletion and 22 duplication carriers and 37,088 non-carriers (48% male) derived from 15 distinct magnetic resonance imaging scanner sites. With standardized methods, we compared subcortical and cortical brain measures (all) and cognitive performance (UK Biobank only) between carrier groups also testing for mediation of brain structure on cognition. We identified positive dosage effects of copy number on intracranial volume (ICV) and total cortical surface area, with the largest effects in frontal and cingulate cortices, and negative dosage effects on caudate and hippocampal volumes. The carriers displayed distinct cognitive deficit profiles in cognitive tasks from the UK Biobank with intermediate decreases in duplication carriers and somewhat larger in deletion carriers—the latter potentially mediated by ICV or cortical surface area. These results shed light on pathobiological mechanisms of neurodevelopmental disorders, by demonstrating gene dose effect on specific brain structures and effect on cognitive function.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Qualification of 3-D Printed Mortar With Electrical Conductivity Measurements

Additive manufacturing (AM) or 3D printing of concrete allows for construction of arbitrary shape structures without a mold. Since reproducibility of 3D printed concrete is lower than that of conventional fabrication, each 3D printed structure should be monitored for proper curing. Conventional qualification of concrete is based on several tests, including destructive compressive strength measurements. Because a structure is 3-D printed layer-by-layer, the surfaces of AM concrete structures have significant surface roughness. This limits the applicability of conventional nondestructive testing methods. We investigated qualification of 3D printed mortar by monitoring curing with nondestructive electrical conductivity measurements. Bulk resistance of concrete was extracted from electrochemical impedance spectroscopy (EIS measurements made using custom flexible self-adhesive electrodes, which contour to rough surfaces. We show that bulk resistivity of concrete increases linearly with time. This allows for developing a calibration curve for compressive strength lookup from nondestructive electrical conductivity measurements. Conductivity measurements also allow for estimation of formation factor, which is an indicator of mortar permeability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement

Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid contacts that are often described by interresidue pairwise atomic distances. Here we explore the use of modern, open-source molecular dynamics (MD) engines, which have been continually developed over the last three decades with all-atom Hamiltonians to model biomolecular structure and dynamics, to generate accurate protein structures starting from a set of inferred pairwise distances. Additionally, the ability of MD empirical physical potentials to correct inaccuracies in the predicted geometries is tested. We rigorously characterize the effect of modeling parameters on results, the effect of different amounts of error in the predicted distances on the final structures, and test the ability of post-processing analysis to sort the best models out of a set of statistical replicas. We find that with exact distances and with noisy distances, the method can produce excellent structural models, and that the molecular dynamics force field seems to help correct errors in distance predictions, resisting the effects of applied noise.

Davidson, Russ↗
DOE OSTI2025

High Strength and Fracture Resistance of Reduced-Activity W-Ta-Ti-V-Zr High-Entropy Alloy for Fusion Energy Applications

Refractory high-entropy alloys (HEAs) are promising candidates for next-generation nuclear applications, particularly fusion reactors, due to their excellent high-temperature mechanical properties and irradiation resistance. Here, the microstructure and mechanical behavior were investigated for an equimolar WTaTiVZr HEA, designed from a palette of low-activation elements. The as-cast alloy exhibited a dendritic microstructure composed of W-Ta rich dendrites and Zr-Ti-V rich inter-dendritic regions, both possessing a body-centered cubic (BCC) crystal structure. Room temperature bulk compression tests showed ultra-high strength of around 1.6 GPa and plastic strain ~6%, with fracture surfaces showing cleavage facets. The alloy also demonstrated excellent high-temperature strength of ~650 MPa at 500 °C. Scratch-based fracture toughness was ~38 MPa√m for the as-cast WTaTiVZr HEA compared to ~25 MPa√m for commercially used pure tungsten. This higher value of fracture toughness indicates superior damage tolerance relative to commercially used pure tungsten. These results highlight the alloy’s potential as a low-activation structural material for high-temperature plasma-facing components (PFCs) in fusion reactors.

Physics↗
DOE OSTI2025

Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

Nitrate pollution poses a major environmental challenge, but its electrochemical conversion to ammonia offers a sustainable waste-to-value solution. Here, in this study, we synthesized monodisperse, size-tunable B2-phase CuPd intermetallic nanocrystals (6–46 nm) and studied their performance in the electrochemical nitrate reduction reaction (eNO 3 RR). By using bromide ions to modulate Pd reduction and applying mild annealing, we achieved phase-pure B2 structures across all sizes. Catalytic testing revealed a volcano-like trend in ammonia yield, peaking at 33 nm nanocubes with a rate of 6.97 mol h −1 g −1 at −0.6 V vs. reversible hydrogen electrode (RHE). This optimum reflects a balance between the increased surface area of smaller particles and the enhanced exposure of active (100) facets in larger ones. Theoretical calculations indicated that the B2-CuPd (100) facet is favorable for nitrate adsorption, thereby supporting the high activity of nanocubes. Our results highlight the critical role of tuning both nanoparticle size and surface structure to maximize eNO 3 RR efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Sensitivity Nuclear-Structure Studies of Rare Isotopes and Few-Electron Systems

This final technical report presents the work that was completed during the award period for DE-SC0017649 related to the structure of nuclei for both astrophysics and tests of the Standard Model, namely: Using trapped bare (and few-electron) radioactive ions to probe the nature of elec- troweak decay modes under extreme conditions for structure and astrophysics, Providing experimental nuclear structure guidance to nuclear theory in systems relevant for testing the Standard Model, and Working with the HPGe sub-group of the FRIB decay station collaboration, which includes the technical development of a next-generation γ-ray spectrometer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Tuning Methanol Transformation Pathways for Sustainable Steam Reforming: Na-Promotion Effects on Ag/m-ZrO 2 Catalysts

This work investigates the influence of sodium promotion on Ag/m-ZrO 2 catalysts for methanol steam reforming (MSR), focusing on activity, selectivity, surface chemistry, and mechanistic pathways. Temperature programmed reduction (TPR), XANES/EXAFS, CO 2 TPD, DRIFTS, and temperature programmed surface reaction methods were combined with fixed bed MSR testing to develop an integrated structure–function understanding of Na-modified Ag-ZrO 2 interfaces. Na addition systematically increases surface basicity, stabilizes strongly basic O 2− sites, and weakens the ν(CH) vibrational mode of surface formate, thereby facilitating C–H bond scission and accelerating decarboxylation to CO 2 . At moderate promoter levels (0.5–1.0 wt.% Na), the catalysts show significantly enhanced CO 2 selectivity and increased conversion relative to unpromoted Ag/m-ZrO 2 , while CH 4 formation remains negligible. Excessive Na (≥1.8 wt.%) leads to slower formate decomposition, greater carbonate stabilization, and suppressed conversion, revealing a narrow optimum around 1 wt.% Na. Short-term stability testing demonstrates steady conversion and product selectivity for both unpromoted and Na-promoted catalysts, with the latter maintaining markedly higher CO 2 selectivity. Although Pt/YSZ retains far superior intrinsic activity at ~10× higher space velocity, Ag offers a cost-advantaged alternative where lower cost metals are desirable. Collectively, these findings show that Na promotion enables tunable MSR selectivity on Ag/m-ZrO 2 by directing formate decomposition toward the CO 2 -forming pathway.

CO2 selectivity↗
DOE OSTI2020

A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces

The structural features that protrude above or below a soft matter interface are well-known to be related to interfacially mediated chemical reactivity and transport processes. It is a challenge to develop a robust algorithm for identifying these organized surface structures, as the morphology can be highly varied and they may exist on top of an interface containing significant interfacial roughness. A new algorithm that employs concepts from geometric measure theory, algebraic topology, and optimization is developed to identify candidate structures at a soft matter surface, and then, using a probabilistic approach, to rank their likelihood of being a complex structural feature. The algorithm is tested for a surfactant laden water/oil interface, where it is robust to identifying protrusions responsible for water transport against a set identified by visual inspection. To our knowledge, this is the first example of applying geometric measure theory to analyze the properties of a chemical/materials science system.

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

Two-dimensional phase cartography for high-harmonic spectroscopy

Extremely nonlinear spectroscopy based on high-order-harmonic generation has become a powerful investigation method for attosecond dynamics in gas and solid targets. In particular, the phase of harmonic emission was shown to carry profound insight into atomic and molecular structure and dynamics. However, current techniques offer phase measurements only along specific directions, thus providing partial characterization. Here we report on a new approach combining optical and quantum interferometers measuring along two dimensions the intensity and phase of harmonic emission from aligned molecules in the exact same experimental conditions. This two-dimensional cartography technique measures the phase with no arbitrary offset and no uncertainty on its sign. Measurements along different dimensions can be combined in two ways: either a single mapping or a redundant mapping allowing high-precision phase recovery using a Shack–Hartmann-like algorithm. We demonstrate both methods in a nitrogen test case, which allows disentangling structural and dynamical effects. Two-dimensional phase cartography paves the way to high-resolution high-harmonic spectroscopy for applications such as quantum orbital tomography and attosecond charge migration in molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Vibrational processing of a dynamic structural flight system: A multichannel spectral estimation approach

Dynamic testing of large flight vehicles (rockets) is not only complex, but also can be very costly. These flights are infrequent and can lead to disastrous effects if something were to fail during the flight. The development of sensors coupled to internal components offers a great challenge in reducing their size, yet still maintaining their precision. Sounding rockets provide both a viable and convenient alternative to the more costly vehicular flights. Some of the major objectives are to test various types of sensors for monitoring components of high interest as well as investigating real-time processing techniques. Signal processing presents an extreme challenge in this noisy multichannel environment. The estimation and tracking of modal frequencies from vibrating structures is an important set of features that can provide information about the components under test; therefore, high resolution multichannel spectral processing is required. Finally, the application of both single channel and multichannel techniques capable of producing reliable modal frequency estimates of a vibrating structure from uncertain accelerometer measurements is discussed.

42 ENGINEERING↗
DOE OSTI2021

GIS Resource Compilation Map Package - Applications of Machine Learning Techniques to Geothermal Play Fairway Analysis in the Great Basin Region, Nevada

This submission contains an ESRI map package (.mpk) with an embedded geodatabase for GIS resources used or derived in the Nevada Machine Learning project, meant to accompany the final report. The package includes layer descriptions, layer grouping, and symbology. Layer groups include: new/revised datasets (paleo-geothermal features, geochemistry, geophysics, heat flow, slip and dilation, potential structures, geothermal power plants, positive and negative test sites), machine learning model input grids, machine learning models (Artificial Neural Network (ANN), Extreme Learning Machine (ELM), Bayesian Neural Network (BNN), Principal Component Analysis (PCA/PCAk), Non-negative Matrix Factorization (NMF/NMFk) - supervised and unsupervised), original NV Play Fairway data and models, and NV cultural/reference data. See layer descriptions for additional metadata. Smaller GIS resource packages (by category) can be found in the related datasets section of this submission. A submission linking the full codebase for generating machine learning output models is available through the "Related Datasets" link on this page, and contains results beyond the top picks present in this compilation.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement

Crystallographic phasing recovers the phase information that is lost during a diffraction experiment. Molecular replacement is a commonly used phasing method for crystal structures in the protein data bank. In one form it uses a protein sequence to search a structure database to find suitable templates for phasing. However, sequence information is not always available, such as when proteins are crystallized with unknown binding partner proteins or when the crystal is of a contaminant. The recent development of AlphaFold published the predicted protein structures for every protein from twenty distinct species. In this work, we tested whether AlphaFold-predicted E. coli protein structures were accurate enough to enable sequence-independent phasing of diffraction data from two crystallization contaminants of unknown sequence. Using each of more than 4000 predicted structures as a search model, robust molecular replacement solutions were obtained, which allowed the identification and structure determination of YncE and YadF. Our results demonstrate the general utility of the AlphaFold-predicted structure database with respect to sequence-independent crystallographic phasing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fluoropolymer Aging Phenomena

This project aims to investigate structural and morphological changes in fluoropolymers induced by both processing and aging phenomena such as heat, time, and irradiation. Fluoropolymers are an important class of thermoplastics that are broadly used in industry as o-rings and seals when chemical resistance and thermal performance are important. They are also often used in thin film geometries as binders in batteries, insulation layers, water barriers, and anti-fouling coatings. For all of these applications, mechanical integrity and aging are important aspects of their use. Changes in the crystalline morphology are known to impact the mechanical properties of the polymer and can lead to failure. The broad goals of this project are to correlate compositional changes, morphological changes, and mechanical changes. report focuses on the morphological changes that are correlated with nuclear magnetic resonance (NMR), calorimetry and mechanical testing. We plan to compare structure and morphology measurements across complementary bulk and surface techniques. We use in situ atomic force microscopy (AFM) to measure domain shape and crystallization kinetics; in situ NMR to measure crystalline composition; and differential scanning calorimetry (DSC) to measure melting temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fluid structural interaction simulation of the MP-1 plate performance irradiated in the advanced test reactor

Due to the high neutron fluxes they generate and increased heat transfer performance, plate type fuels are used in the U.S. high-performance research reactors. During irradiation, a significant amount of fission energy (i.e., ~200 MeV per atom) is released by the U-235 chain reaction that is carried away by the coolant. Through thermal hydraulic analysis, the coolant’s heat transfer capability is investigated to ensure that the desired fuel temperature can be maintained. At high temperatures, the plate undergoes elastic/plastic deformation, creep, and swelling as a result of both the temperature gradients and the fission gas production within the fuel. These effects are studied via fuel performance analysis. When the plate deformation is small enough that the coolant flow remains relatively unchanged, conducting these two types of analyses independently will suffice. But at high fuel burnups, the swollen plates may encroach into the coolant channels that separate the fuel plates from each other and cause these channels to narrow. Large reductions in channel gap size imperil cooling performance, causing fuel temperatures to rise. Further, if the plate deformation is asymmetric, the fuel centerline will shift toward one side of the channel, causing an uneven reduction in coolability. In addition, a boehmite (oxide) layer will, over time, grow on the plate surface, further obstructing the heat transfer process. To precisely predict fuel temperatures/deformation, a complete coupled analysis that considers coolant flow, heat transfer, oxide growth, elastic/plastic deformation, creep, and swelling is needed; however, this type of analysis method is not available in the literature. To fill the gap, this research developed a fluid structure interaction (FSI) approach to the fuel plate analysis, then successfully applied it to the Mini-Plate (MP)-1 experiment, which was irradiated in the Advanced Test Reactor (ATR) for both one and two cycles. The complete analysis coupled STAR-CCM+, a computational fluid dynamic (CFD) software for calculating flow, with Abaqus, a finite element analysis code for calculating plate deformation. Improvements in the results were found when comparing the fully coupled analysis to the independently conducted analyses but they were not significant due to the miniature size of the plates and the relatively short irradiation time. In the future, the fully coupled approach presented herein will be applied to full-size fuel plates with longer irradiation cycles once additional experiments become available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗