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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exascale granular microstructure reconstruction in 3D volumes of arbitrary geometries with generative learning

Reconstructing 3D granular microstructures within volumes of arbitrary geometries from limited 2D image data is crucial for predicting the material properties, as well as performances of structural components accounting for material microstructural effects. We present a novel generative learning framework that enables exascale reconstruction of granular microstructures within complex 3D geometric volumes. Building upon existing transfer learning techniques using pre-trained convolutional neural networks (CNN), we introduce several key innovations to overcome the difficulties inherent in arbitrary geometries. Our framework incorporates periodic boundary conditions using circular padding techniques, ensuring continuity and representativeness of the reconstructed microstructures. We also introduce a novel seamless transition reconstruction (STR) method that creates statistically equivalent transition zones to integrate multiple pre-existing 3D microstructure volumes. Based on STR, we propose a cost-effective strategy for reconstructing microstructures within complex geometric volumes, minimizing computational waste. Validation through numerical experiments using kinetic Monte Carlo simulations demonstrates accurate reproduction of grain statistics, including grain size distributions and morphology. A case study involving the reconstruction of a 4-blade propeller microstructure illustrates the method’s capability to efficiently handle complex geometries. In conclusion, the proposed framework significantly reduces computational demands while maintaining high reconstruction quality, paving the way for scalable microstructure reconstruction in materials design and analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Forming Complex Nuclear Fuel Shapes in High-Loaded Silicide Surrogates

This work provides proof of the concept that high silicide loading nuclear fuel meat surrogates with complicated geometries can be produced with uniform density through an application of cold isostatic pressing (CIP). Dispersion fuels with high volumetric loading of U_3 Si_2 have challenges in fabrication. Fabrication involves a series of processes including powder compaction, rolling pack assembly, and roll forming. PNNL has undertaken extensive experimental work using MoSi2 and WSi2 as surrogates for U3Si2 to explore the feasibility of reducing or eliminating the issues through the application of CIP in the powder pressing step prior to rolling pack assembly. The composites were prepared at >40 vol% silicide loading, which was representative of 4.8 gU/cm^3 and formed via CIP at 50 KSI (Kilopound per Square Inch) pressure. The CIP mold design was taken through a design process which aimed to reduce defects and increase precision. The application of CIP here provides a broad strategy for producing highly loaded dispersion fuels with complex geometries and uniform density.

Clelland, Dustin T.↗
DOE OSTI2024

Structural chemistry of penta- and hexanitrato thorium($\tiny{IV}$) complexes isolated using N–H donors

In this study, a series of fifteen tetravalent thorium phases were prepared. The compounds were isolated from acidic aqueous nitrate solutions using protonated nitrogen heterocycles of varying hydrogen-bond donation strength. Structural analysis via single crystal X-ray diffraction showed that the structures are built from pentanitrato, [Th(NO 3 ) 5 (H 2 O) 2 ] 1- , and hexanitrato, [Th(NO 3 ) 6 ] 2- , molecular units, with the latter being far more prevalent in the solid state. The vibrational properties of the compounds were examined using Raman and IR spectroscopy; the spectra are dominated by stretches characteristic of nitrate and the organic ions. The relative energetics of nitrate complexation was examined using electronic structure theory. These results confirmed that there are clear thermodynamic sinks for the penta- and hexanitrato structural units that were observed experimentally. Additionally, electrostatic surface potentials (ESPs) were calculated in an effort to better understand the counterion stabilization of the complexes. The ESP surfaces showed that the position of the water and nitrate molecules and the coordination geometry of the metal complex had a clear effect on the polarizability of the two structural motifs. Despite limited speciation of the Th–nitrate structural units, the compounds exhibit rich supramolecular chemistry resulting from hydrogen bonding of the Th complexes with the organic N–H donors and π–π stacking interactions from the protonated N-heterocycles.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Integrated Neutronics Modeling for Inertial Fusion Energy Systems: Development and Application to LD-FIRST

Lawrence Livermore National Laboratory (LLNL) is proposing a new Laser Driven Fusion Integration Research and Science Test Facility (LD-FIRST) with the goal of providing an experimental testbed for future Inertial Fusion Energy (IFE) systems. However, IFE systems require detailed and accurate multiphysics modeling to quantify material damage, thermal loading, and tritium breeding within complex chamber environments. This article presents the first step in an integrated multiphysics framework that couples meshed CAD-based geometry within Monte Carlo neutronic simulations to enable high-fidelity analysis of IFE chamber concepts, with future coupling to external codes. The neutronics workflow utilizes OpenMC and its third-party capability to use CAD-based geometries through DAGMC and tally on unstructured meshes with Libmesh to evaluate neutron transport behavior, geometric fidelity, and material performance under reactor-relevant conditions. The use of tailored tallies on unstructured meshes in this framework allows direct transfer without interpolating to CFD simulation tools. Two IFE chambers were evaluated, both conceived by LLNL: HYLIFE-II and Laser IFE (LIFE). This work produced high-fidelity conformal surface and volumetric meshes of the HYLIFE-II and LIFE chambers with mapped spatial insight into material damage, thermal loading, and tritium breeding. The HYLIFE-II model was built utilizing available resources and used as a test case to verify that the neutronics framework can handle complex geometries. The LIFE chamber CAD was provided by LLNL and was the main focus of this work. This work analyzes multiple ternary alloy breeding materials for the LIFE chamber, across different 6 Li enrichments to produce data relevant to the LD-FIRST project. This work also investigates the level of model fidelity for the LIFE chamber, and results show that inclusion of detailed first wall and coolant structures increased the predicted tritium breeding ratio (TBR) by ~30%, highlighting the sensitivity of tritium breeding and the need for a high-fidelity simulation framework for IFE chambers. These developments provide a scalable toolset for the design and optimization of next-generation IFE chambers, forming a solid foundation for future coupled multiphysics analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Effects on Human Non-Small Lung Cancer Cell growth of Cu(II), Au(III) and Re(I) Complexes Containing N-donor Pyridyl Ligands: A Senior Undergraduate Research Project

Hands-on synthetic laboratory experiences are critically important for undergraduate chemistry majors. A senior undergraduate research experience at the College of Wooster is presented in the current work. The inorganic complexes [Cu(phenan) 2 (NO 3 ) 2 ] (1; phenan = phenanthridine) and [Au(phenan)Cl 3 ](2) were prepared by metallation of the phenan ligand in a 1:1 CH 3 OH/CH 2 Cl 2 mixture at room temperature. Complex 1 is a new inorganic coordination compound. The structures were confirmed by X-ray crystallography. Complex 1 reveals a distorted octahedral geometry around the central Cu (II) metal ion. In complex 2, the Au(III) atom exhibits a square planar geometry. In addition, we investigated [Cu(dmeobpy)(H 2 O) 2 ][NO 3 ] 2 (3; dmeobpy = 4,4’-dimethoxy-2,2’-bipyridine), [Cu(bap)(NO 3 ) 2 ](4; bap = 2,6-bis(azaindole)pyridine) and [Re(CO) 3 (dmeobpy)Cl] (5). The cytoxocities of 1-5, phenan, dmeobpy, bap and cisplatin were evaluated against several human non-small cell lung cancer cell lines (NCI-H1975, HCC827, NCI-H460, and NCI-A549). Compound 1 exhibited modest antitumor activity against the HCC827 cell line, with an IC 50 value of 19 µM. Compound 3 exhibits lower cytotoxic activity than 1. Finally, the cytotoxic activity of complex 5 (IC 50 < 11 µM) is significantly greater than 1 and 3 against the H1975 cancer cell line.

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

The dynamics, mixing, and thermonuclear burn of compressed foams with varied gas fills

Inertial confinement fusion (ICF) implosions involve highly coupled physics and complex hydrodynamics that are challenging to model computationally. Due to the sensitivity of such implosions to small features, detailed simulations require accurate accounting of the geometry and dimensionality of the initial conditions, including capsule defects and engineering features such as fill tubes used to insert gas into the capsule, yet this is computationally prohibitive. It is therefore difficult to evaluate whether discrepancies between the simulation and experiment arise from inadequate fidelity to the capsule geometry and drive conditions, uncertainties in physical data used by simulations, or inadequate physics. We present results from detailed high-resolution three-dimensional simulations of ICF implosions performed as part of the MARBLE campaign on the National Ignition Facility [Albright et al., Phys. Plasmas 29, 022702 (2022)]. These experiments are foam-filled separated-reactant experiments, where deuterons reside in the foam and tritons reside in the capsule gas fill and deuterium–tritium (DT) fusion reactions only occur in the presence of mixing between these materials. Material mixing in these experiments is primarily seeded by shock interaction with the complex geometry of the foam and gas fill, which induces the Richtmyer–Meshkov instability. We compare results for experiments with two different gas fills (ArT and HT), which lead to significant differences in the hydrodynamic and thermodynamic developments of the materials in the implosion. Our simulation results show generally good agreement with experiments and demonstrate a substantial impact of hydrodynamic flows on measured ion temperatures. The results suggest that viscosity, which was not included in our simulations, is the most important unmodeled physics and qualitatively explains the few discrepancies between the simulation and experiment. The results also suggest that the hydrodynamic treatment of shocks is inadequate to predict the heating and yield produced during shock flash, when the shock converges at the center of the implosion. Alternatively, underestimation of the level of radiative preheat from the shock front could explain many of the differences between the experiment and simulation. Nevertheless, simulations are able to reproduce many experimental observables within the level of experimental reproducibility, including most yields, time-resolved X-ray self-emission images, and an increase in burn-weighted ion temperature and neutron down-scattered ratio in the line of sight that includes a jet seeded by the glue spot that joins capsule hemispheres.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Two‐Dimensional Excitonic Networks Directed by DNA Templates as an Efficient Model Light‐Harvesting and Energy Transfer System

Abstract Photosynthetic organisms organize discrete light‐harvesting complexes into large‐scale networks to facilitate efficient light collection and utilization. Inspired by nature, herein, synthetic DNA templates were used to direct the formation of dye aggregates with a cyanine dye, K21, into discrete branched photonic complexes, and two‐dimensional (2D) excitonic networks. The DNA templates ranged from four‐arm DNA tiles, ≈10 nm in each arm, to 2D wireframe DNA origami nanostructures with different geometries and varying dimensions up to 100×100 nm. These DNA‐templated dye aggregates presented strongly coupled spectral features and delocalized exciton characteristics, enabling efficient photon collection and energy transfer. Compared to the discrete branched photonic systems templated on individual DNA tiles, the interconnected excitonic networks showed approximately a 2‐fold increase in energy transfer efficiency. This bottom‐up assembly strategy paves the way to create 2D excitonic systems with complex geometries and engineered energy pathways.

Zhou, Xu↗
DOE OSTI2023

Nickel‐Based Single‐Molecule Catalysts with Synergistic Geometric Transition and Magnetic Field‐Assisted Spin Selection Outperform RuO 2 for Oxygen Evolution

Overcoming slow kinetics and high overpotential in electrocatalytic oxygen evolution reaction (OER) requires innovative catalysts and approaches that transcend the scaling relationship between binding energies for intermediates and catalyst surfaces. Inorganic complexes provide unique, customizable geometries, which can help enhance their efficiencies. However, they are unstable and susceptible to chemical reaction under extreme pH conditions. Immobilizing complexes on substrates creates single‐molecule catalysts (SMCs) with functional similarities to single‐atom catalysts (SACs). Here, in this work, an efficient SMC, composed of dichloro(1,3‐bis(diphenylphosphino)propane) nickel [NiCl 2 dppp] anchored to a graphene acid (GA), is presented. This SMC surpasses ruthenium‐based OER benchmarks, exhibiting an ultra‐low onset and overpotential at 10 mAcm −2 when exposed to a static magnetic field. Comprehensive experimental and theoretical analyses imply that an interfacial charge transfer from the Ni center in NiCl 2 dppp to GA enhances the OER activity. Spectroscopic investigations reveal an in situ geometrical transformation of the complex and the formation of a paramagnetic Ni center, which under a magnetic field, enables spin‐selective electron transfer, resulting in enhanced OER performance. The results highlight the significance of in situ geometric transformations in SMCs and underline the potential of an external magnetic field to enhance OER performance at a single‐molecule level.

in situ geometrical changes↗
NASA NTRS1991

RWF rotor-wake-fuselage code software reference guide

The RWF (Rotor-Wake-Fuselage) code was developed from first principles to compute the aerodynamics associated with the complex flow field of helicopter configurations. The code is sized for a single, multi-bladed main rotor and any configuration of non-lifting fuselage. The mathematical model for the RWF code is based on the integration of the momentum equations and Green's theorem. The unknowns in the problem are the strengths of prescribed singularity distributions on the boundaries of the flow. For the body (fuselage) a surface of constant strength source panels is used. For the rotor blades and rotor wake a surface of constant strength doublet panels is used. The mean camber line of the rotor airfoil is partitioned into surface panels. The no-flow boundary condition at the panel centroids is modified at each azimuthal step to account for rotor blade cyclic pitch variation. The geometry of the rotor wake is computers at each time step of the solution. The code produces rotor and fuselage surface pressures, as well as the complex geometry of the evolving rotor wake.

Berry, John D.↗
DOE OSTI2022

Two–Dimensional Excitonic Networks Directed by DNA Templates as an Efficient Model Light–Harvesting and Energy Transfer System

Photosynthetic organisms organize discrete light-harvesting complexes into large-scale networks to facilitate efficient light collection and utilization. Inspired by nature, herein, synthetic DNA templates were used to direct the formation of dye aggregates with a cyanine dye, K21, into discrete branched photonic complexes, and two-dimensional (2D) excitonic networks. The DNA templates ranged from four-arm DNA tiles, ≈10 nm in each arm, to 2D wireframe DNA origami nanostructures with different geometries and varying dimensions up to 100×100 nm. These DNA-templated dye aggregates presented strongly coupled spectral features and delocalized exciton characteristics, enabling efficient photon collection and energy transfer. Compared to the discrete branched photonic systems templated on individual DNA tiles, the interconnected excitonic networks showed approximately a 2-fold increase in energy transfer efficiency. Lastly, this bottom-up assembly strategy paves the way to create 2D excitonic systems with complex geometries and engineered energy pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Understanding Cation Selectivity in Carbon Nanopores with Hybrid First-Principles/Continuum Simulations: Implications for Water Desalination and Separation Technologies

Understanding ion adsorption in porous carbons is crucial for a range of technologies, including water desalination and energy storage. In this work, we combined density functional theory with a continuum solvation model to investigate thermodynamics and kinetics of the adsorption process of alkali metal ions from aqueous solutions into carbon nanopores with different sizes and geometries. We found that cations with a larger ionic radius are more favorable to enter the nanopores because of a lower energy penalty of dehydration. In addition, the pore size and geometry were found to have a significant impact on the ion–pore interaction under confinement and cation selectivity. Our study highlights a complex interplay among nanopore geometry, ion size, and hydration on the cation adsorption selectivity, suggesting that tuning the porosity could represent a general strategy for improving ion separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

The Use of Interactive Raster Graphics in the Display and Manipulation of Multidimensional Data

Techniques for the review, display, and manipulation of multidimensional data are developed and described. Multidimensional data is meant in this context to describe scalar data associated with a three dimensional geometry or otherwise too complex to be well represented by traditional graphs. Raster graphics techniques are used to display a shaded image of a three dimensional geometry. The use of color to represent scalar data associated with the geometries in shaded images is explored. Distinct hues are associated with discrete data ranges, thus emulating the traditional representation of data with isarithms, or lines of constant numerical value. Data ranges are alternatively associated with a continuous spectrum of hues to show subtler data trends. The application of raster graphics techniques to the display of bivariate functions is explored.

Anderson, D. C.↗
NASA NTRS1992

Meso-beta scale numerical simulation studies of terrain-induced jet streak mass/momentum perturbations

Work performed during the report period is summarized. The first numerical experiment which was performed on the North Carolina Supercomputer Center's CRAY-YMP machine during the second half of FY92 involved a 36 hour simulation of the CCOPE case study. This first coarse-mesh simulation employed the GMASS model with a 178 x 108 x 32 matrix of grid points spaced approximately 24 km apart. The initial data was comprised of the global 2.5 x 2.5 degree analyses as well as all available North American rawinsonde data valid at 0000 UTC 11 July 1981. Highly-smoothed LFM-derived terrain data were utilized so as to determine the mesoscale response of the three-dimensional atmosphere to weak terrain forcing prior to including the observed highly complex terrain of the northern Rocky Mountain region. It was felt that the model should be run with a spectrum of terrain geometries, ranging from observed complex terrain to no terrain at all, to determine how crucial the terrain was in forcing the mesoscale phenomena. Both convection and stratiform (stable) precipitation were not allowed in this simulation so that their relative importance could be determined by inclusion in forth-coming simulations. A full suite of planetary boundary layer forcing was allowed in the simulation, including surface sensible and latent heat fluxes employing the Blakadar PBL formulation. The details of this simulation, which in many ways could be considered the control simulation, including the important synoptic-scale, meso-alpha scale, and meso-beta scale circulations is described. These results are compared to the observations diagnosed by Koch and his colleagues as well as hypotheses set forth in the project proposal for terrain-influences upon the jet stream and their role in the generation of mesoscale wave phenomenon. The fundamental goal of the analyses being the discrimination among background geostrophic adjustment, terrain influences, and shearing instability in the initiation and maintainance of mesoscale internal wave phenomena. Based upon these findings, FY93 plans are discussed. A review of linear theory and theoretical modeling of a geostrophic zonal wind anomaly is included.

Lin, Yuh-Lang↗
NASA NTRS1989

Euler/Navier-Stokes calculations of transonic flow past fixed- and rotary-wing aircraft configurations

Computational fluid dynamics has an increasingly important role in the design and analysis of aircraft as computer hardware becomes faster and algorithms become more efficient. Progress is being made in two directions: more complex and realistic configurations are being treated and algorithms based on higher approximations to the complete Navier-Stokes equations are being developed. The literature indicates that linear panel methods can model detailed, realistic aircraft geometries in flow regimes where this approximation is valid. As algorithms including higher approximations to the Navier-Stokes equations are developed, computer resource requirements increase rapidly. Generation of suitable grids become more difficult and the number of grid points required to resolve flow features of interest increases. Recently, the development of large vector computers has enabled researchers to attempt more complex geometries with Euler and Navier-Stokes algorithms. The results of calculations for transonic flow about a typical transport and fighter wing-body configuration using thin layer Navier-Stokes equations are described along with flow about helicopter rotor blades using both Euler/Navier-Stokes equations.

Deese, J. E.↗
NASA NTRS2004

Efficient Viscous Design of Realistic Aircraft Configurations

This paper addresses the use of the Constrained Direct Iterative Surface Curvature (CDISC) design method in the aircraft design process. A discussion of some of the requirements for practical use of CFD in the design process is followed by a description of different CFD design methods, along with their relative strengths and weaknesses. A detailed description of the CDISC design method highlights some of the aspects of the method that provide computational efficiency and portability, as well as the flow and geometry constraint capabilities. In addition, an efficient approach to multipoint design, the Weighted Averaging of Geometries (WAG) method, is described and illustrated using a couple of simple examples. The CDISC and WAG methods are then applied to a complex generic business jet geometry using an unstructured grid flow solver to demonstrate the multipoint and multicomponent design capabilities of these methods. Introduction

Campbell, Richard L.↗
NASA NTRS1990

A real time neural net estimator of fatigue life

A neural net architecture is proposed to estimate, in real-time, the fatigue life of mechanical components, as part of the Intelligent Control System for Reusable Rocket Engines. Arbitrary component loading values were used as input to train a two hidden-layer feedforward neural net to estimate component fatigue damage. The ability of the net to learn, based on a local strain approach, the mapping between load sequence and fatigue damage has been demonstrated for a uniaxial specimen. Because of its demonstrated performance, the neural computation may be extended to complex cases where the loads are biaxial or triaxial, and the geometry of the component is complex (e.g., turbopump blades). The generality of the approach is such that load/damage mappings can be directly extracted from experimental data without requiring any knowledge of the stress/strain profile of the component. In addition, the parallel network architecture allows real-time life calculations even for high frequency vibrations. Owing to its distributed nature, the neural implementation will be robust and reliable, enabling its use in hostile environments such as rocket engines. This neural net estimator of fatigue life is seen as the enabling technology to achieve component life prognosis, and therefore would be an important part of life extending control for reusable rocket engines.

Troudet, T.↗
NASA NTRS1990

A real time neural net estimator of fatigue life

A neural network architecture is proposed to estimate, in real-time, the fatigue life of mechanical components, as part of the intelligent Control System for Reusable Rocket Engines. Arbitrary component loading values were used as input to train a two hidden-layer feedforward neural net to estimate component fatigue damage. The ability of the net to learn, based on a local strain approach, the mapping between load sequence and fatigue damage has been demonstrated for a uniaxial specimen. Because of its demonstrated performance, the neural computation may be extended to complex cases where the loads are biaxial or triaxial, and the geometry of the component is complex (e.g., turbopumps blades). The generality of the approach is such that load/damage mappings can be directly extracted from experimental data without requiring any knowledge of the stress/strain profile of the component. In addition, the parallel network architecture allows real-time life calculations even for high-frequency vibrations. Owing to its distributed nature, the neural implementation will be robust and reliable, enabling its use in hostile environments such as rocket engines.

Troudet, T.↗