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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Materials, Manufacturing and Test Development of a Composite Fan Blade Leading Edge Subcomponent for Improved Impact Resistance

Application of polymer matrix composite materials for jet engine fan blades is becoming attractive as an alternative to metallic blades; particularly for large engines where significant weight savings are recognized on moving to a composite structure. However, the weight benefit of the composite of is offset by a reduction of aerodynamic efficiency resulting from a necessary increase in blade thickness; relative to the titanium blades. Blade dimensions are largely driven by resistance to damage on bird strike. Further development of the composite material is necessary to allow composite blade designs to approximate the dimensions of a metallic fan blade. The reduction in thickness over the state of the art composite blades is expected to translate into structural weight reduction, improved aerodynamic efficiency, and therefore reduced fuel consumption. This paper presents test article design, subcomponent blade leading edge fabrication, test method development, and initial results from ballistic impact of a gelatin projectile on the leading edge of composite fan blades. The simplified test article geometry was developed to realistically simulate a blade leading edge while decreasing fabrication complexity. Impact data is presented on baseline composite blades and toughened blades; where a considerable improvement to impact resistance was recorded.

Ballistic Impact↗
NASA NTRS2015

Materials, Manufacturing, and Test Development of a Composite Fan Blade Leading Edge Subcomponent for Improved Impact Resistance

Application of polymer matrix composite materials for jet engine fan blades is becoming attractive as an alternative to metallic blades; particularly for large engines where significant weight savings are recognized on moving to a composite structure. However, the weight benefit of the composite is offset by a reduction of aerodynamic efficiency resulting from a necessary increase in blade thickness; relative to the titanium blades. Blade dimensions are largely driven by resistance to damage on bird strike. Further development of the composite material is necessary to allow composite blade designs to approximate the dimensions of a metallic fan blade. The reduction in thickness over the state of the art composite blades is expected to translate into structural weight reduction, improved aerodynamic efficiency, and therefore reduced fuel consumption. This paper presents test article design, subcomponent blade leading edge fabrication, test method development, and initial results from ballistic impact of a gelatin projectile on the leading edge of composite fan blades. The simplified test article geometry was developed to realistically simulate a blade leading edge while decreasing fabrication complexity. Impact data is presented on baseline composite blades and toughened blades; where a considerable improvement to impact resistance was recorded.

Materials↗
NASA NTRS2019

Predicted Ice Shape Formations on a Boundary Layer Ingesting Engine Inlet

Computational ice shapes were generated on the boundary layer ingesting engine nacelle of the D8 Double Bubble aircraft. The computations were generated using LEWICE3D, a well-known CFD icing post processor. A 50-bin global drop diameter discretization was used to capture the collection efficiency due to the direct impingement of water onto the engine nacelle. These discrete results were superposed in a weighted fashion to generate six drop size distributions that span the Appendix C and O regimes. Due to the presence of upstream geometries, i.e. the fuselage nose, the trajectories of the water drops are highly complex. Since the ice shapes are significantly correlated with the collection efficiency, the upstream fuselage nose has a significant impact on the ice accretion on the engine nacelle. These complex trajectories are caused by the ballistic nature of the particles and are thus exacerbated as particle size increases. Shadowzones are generated on the engine nacelle, and due to the curvature of the nose of the aircraft the shadowzone boundary moves from lower inboard to upper outboard as particle size increases. The largest particle impinging one the engine nacelle from the 50-bin discretization was the 47 um drop diameter. As a result, the MVD greater than 40 um Appendix O conditions were characterized by extremely low collection efficiency on the engine nacelle for these direct impingement simulations.

Porter, Christopher↗
DOE OSTI2024

Ultra-compact and efficient heat exchanger for solar desalination with unprecedented scaling resistance

The objective is to design, prototype, and test a heat exchanger technology with an efficiency improvement of more than 150% compared to state-of-the-art heat exchanger technology (UA/volume), with significantly improved fouling/scaling resistance at elevated temperatures (>120°C) when compared to existing technology where scaling is a major performance-limiting issue, as well as at lower operating-temperatures (~63-110°C). We now report our overall progress on the project. An ultra-compact, efficient heat exchanger geometry has been developed that can maximize surface-area-to-volume ratio so that proposed target (UA/volume). Advanced manufacturing techniques, such additive manufacturing, have made it possible to create complex structures cost effectively. In addition to traditional manufacturing methods, additive manufacturing has been successfully used for the development of high-performance geometries. These methods allow the ability to create custom surface textures, which are deployed to dramatically control wettability and create energy-gradient surfaces. These techniques allow fouling/scaling nucleation to be spatially controlled, such that as the fouling layer grows it will be broken and removed by flow forces.

42 ENGINEERING↗
NASA NTRS2004

A Simplified Mesh Deformation Method Using Commercial Structural Analysis Software

Mesh deformation in response to redefined or moving aerodynamic surface geometries is a frequently encountered task in many applications. Most existing methods are either mathematically too complex or computationally too expensive for usage in practical design and optimization. We propose a simplified mesh deformation method based on linear elastic finite element analyses that can be easily implemented by using commercially available structural analysis software. Using a prescribed displacement at the mesh boundaries, a simple structural analysis is constructed based on a spatially varying Young s modulus to move the entire mesh in accordance with the surface geometry redefinitions. A variety of surface movements, such as translation, rotation, or incremental surface reshaping that often takes place in an optimization procedure, may be handled by the present method. We describe the numerical formulation and implementation using the NASTRAN software in this paper. The use of commercial software bypasses tedious reimplementation and takes advantage of the computational efficiency offered by the vendor. A two-dimensional airfoil mesh and a three-dimensional aircraft mesh were used as test cases to demonstrate the effectiveness of the proposed method. Euler and Navier-Stokes calculations were performed for the deformed two-dimensional meshes.

Hsu, Su-Yuen↗
NASA NTRS1973

Effect of geometry on the nose-region flow-field of shuttle entry-configurations

In order to determine the convective heat-transfer distribution for the nose region of the space shuttle entry configurations, a three-dimensional flow-field is described which may include extensive regions of separated flow. Because of the complexity of the flow field for the nose region, experimental data are needed to define the relation between the nose geometry and the resultant flow field. According to theoretical solutions of the three-dimensional boundary layer, the boundary layer separates from the leeward generator of a blunted cone at an alpha equal to the cone half-angle. Separation results from the transverse pressure gradient, i.e., the velocity derivative due to crossflow. The boundary layer limiting streamlines converge toward the singular point of sep aration. The separated region is bounded by an ordinary line of separation.

Bertin, J. J.↗
NASA NTRS1984

Managing geometric information with a data base management system

The strategies for managing computer based geometry are described. The computer model of geometry is the basis for communication, manipulation, and analysis of shape information. The research on integrated programs for aerospace-vehicle design (IPAD) focuses on the use of data base management system (DBMS) technology to manage engineering/manufacturing data. The objectives of IPAD is to develop a computer based engineering complex which automates the storage, management, protection, and retrieval of engineering data. In particular, this facility must manage geometry information as well as associated data. The approach taken on the IPAD project to achieve this objective is discussed. Geometry management in current systems and the approach taken in the early IPAD prototypes are examined.

Dube, R. P.↗
DOE OSTI2020

Isocyanide adducts of tri- and tetravalent uranium metallocenes supported by tetra(isopropyl)cyclopentadienyl ligands

In this work, reaction of the uranium( III ) metallocenium salt [(Cp iPr4 ) 2 U][B(C 6 F 5 ) 4 ] with tert-butyl isocyanide ( t BuNC) yielded the dicationic uranium( IV ) complex [(Cp iPr4 ) 2 U(CN t Bu) 4 ][B(C 6 F 5 ) 4 ] 2 (1), which displays a linear metallocene geometry. Use of crude mixtures of [(Cp iPr4 ) 2 U][B(C 6 F 5 ) 4 ], which contain a soluble source of iodide, led instead to isolation of the monocationic uranium( IV ) iodide complex [(Cp iPr4 ) 2 U(I)(CN t Bu) 2 ][B(C 6 F 5 ) 4 ] (2). Adduct formation with no change in oxidation state was observed upon addition of t BuNC to the neutral uranium( III ) species (Cp iPr4 ) 2 UI, resulting in isolation of (Cp iPr4 ) 2 U(I)(CN t Bu) (3). X-ray crystallographic and IR spectroscopic studies both showed effects ascribed to the presence of multiple strongly donating isocyanide ligands in 1.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1999

Low Density Parity Check Codes Based on Finite Geometries: A Rediscovery and More

Low density parity check (LDPC) codes with iterative decoding based on belief propagation achieve astonishing error performance close to Shannon limit. No algebraic or geometric method for constructing these codes has been reported and they are largely generated by computer search. As a result, encoding of long LDPC codes is in general very complex. This paper presents two classes of high rate LDPC codes whose constructions are based on finite Euclidean and projective geometries, respectively. These classes of codes a.re cyclic and have good constraint parameters and minimum distances. Cyclic structure adows the use of linear feedback shift registers for encoding. These finite geometry LDPC codes achieve very good error performance with either soft-decision iterative decoding based on belief propagation or Gallager's hard-decision bit flipping algorithm. These codes can be punctured or extended to obtain other good LDPC codes. A generalization of these codes is also presented.

Kou, Yu↗
DOE OSTI2023

Generalizing to new geometries with Geometry-Aware Autoregressive Models (GAAMs) for fast calorimeter simulation

Generation of simulated detector response to collision products is crucial to data analysis in particle physics, but computationally very expensive. One subdetector, the calorimeter, dominates the computational time due to the high granularity of its cells and complexity of the interactions. Generative models can provide more rapid sample production, but currently require significant effort to optimize performance for specific detector geometries, often requiring many models to describe the varying cell sizes and arrangements, without the ability to generalize to other geometries. Here, we develop a geometry-aware autoregressive model, which learns how the calorimeter response varies with geometry, and is capable of generating simulated responses to unseen geometries without additional training. The geometry-aware model outperforms a baseline unaware model by over 50% in several metrics such as the Wasserstein distance between the generated and the true distributions of key quantities which summarize the simulated response. A single geometry-aware model could replace the hundreds of generative models currently designed for calorimeter simulation by physicists analyzing data collected at the Large Hadron Collider. This proof-of-concept study motivates the design of a foundational model that will be a crucial tool for the study of future detectors, dramatically reducing the large upfront investment usually needed to develop generative calorimeter models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides

Covalency involving the 5f orbitals is regularly invoked to explain the reactivity, structure and spectroscopic properties of the actinides, but the ionic versus covalent nature of metal-ligand bonding in actinide complexes remains controversial. The tetrakis 2,6-di- tert -butylphenoxide complexes of Th, U and Np form an isostructural series of crystal structures containing approximately tetrahedral MO 4 cores. We show that up to 3 GPa the Th and U crystal structures show negative linear compressibility as the OMO angles distort. At 3 GPa the angles snap back to their original values, reverting to a tetrahedral geometry with an abrupt shortening of the M-O distances by up to 0.1 Å. The Np complex shows similar but smaller effects, transforming above 2.4 GPa. Electronic structure calculations associate the M-O bond shortening with a change in covalency resulting from increased contributions to the M-O bonding by the metal 6d and 5f orbitals, the combination promoting MO 4 flexibility at little cost in energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bis( tert -butoxydiphenylsilyl)amide Divalent Lanthanide Complexes

The development of new ligand systems to stabilize “nontraditional/ non-classical” divalent lanthanides is key to tuning the chemical and physical properties of their mixed principal quantum number 4f n 5d 1 ground states. The design and study of novel ligand systems which stabilize occupation of differing orbitals within the 5d manifold for these ions constitutes an area ripe for exploration. Our efforts toward the development of redox-innocent bulky silylamide ligands to stabilize pseudo-octahedral coordination geometries for divalent lanthanides have resulted in the synthesis of the bis( tert -butoxydiphenylsilyl) amide ligand, whose coordination complexes with Sm 2+ , Eu 2+ , and Yb 2+ are reported herein. These systems have been fully characterized by single-crystal X-ray diffraction, elemental analysis, cyclic voltammetry, direct-current magnetometry, and infrared, nuclear magnetic resonance, and electronic absorption spectroscopies. Attempts to extend this system to the more reducing Tm 2+ ion resulted in an inseparable mixture of products from which crystals of the analogous Tm 2+ species and a reduced dinitrogen, bimetallic Tm 3+ -Tm 3+ complex bridged by a η 2 -N 2 3− radical could be identified. Though progress toward six-coordinate complexes of reducing “traditional/ classical” divalent ions is noted for these systems, further work is needed to improve the synthetic utility of this ligand framework for the study of “non-traditional/non-classical” divalent lanthanides with a mixed-principal quantum number 4f n 5d 1 ground state.

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

Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy

Abstract Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does not include angular information, which is critical for describing atomic arrangements in disordered systems. In this work, we extend the recently proposed ALIGNN (Atomistic Line Graph Neural Network) encoding, which incorporates bond angles, to also include dihedral angles (ALIGNN-d). This simple extension leads to a memory-efficient graph representation that captures the complete geometry of atomic structures. ALIGNN-d is applied to predict the infrared optical response of dynamically disordered Cu(II) aqua complexes, leveraging the intrinsic interpretability to elucidate the relative contributions of individual structural components. Bond and dihedral angles are found to be critical contributors to the fine structure of the absorption response, with distortions that represent transitions between more common geometries exhibiting the strongest absorption intensity. Future directions for further development of ALIGNN-d are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Segregation competition and complexion coexistence within a polycrystalline grain boundary network

Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on bicrystal geometries. In this work, we investigate interfacial segregation and subsequent complexion transitions in polycrystalline Cu-Zr alloys using hybrid Monte Carlo/molecular dynamics simulations. No significant change in the grain size or structure is observed upon Zr dopant addition to a pure Cu polycrystal at moderate temperature, where grain boundary segregation is the dominant behavior. Segregation within the boundary network is inhomogeneous, with some boundaries having local concentrations that are an order of magnitude larger than the global value and others having almost no segregation, and changes to physical parameters such as boundary free volume and energy are found to correlate with dopant concentration. Further, another alloy sample is investigated at a higher temperature to probe the occurrence of widespread transitions in interfacial structure, where a significant fraction of the originally ordered boundaries transition to amorphous complexions, demonstrating the coexistence of multiple complexion types, each with their own distribution of boundary chemical composition. Overall, this work highlights that interfacial segregation and complexion structure can be diverse in a polycrystalline network. Here, the findings shown here complement existing computational and experimental studies of individual interfaces and help pave the way for unraveling the complexity of interfacial structure in realistic microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Binding of Sulfates and Water to Monovalent Cations

The binding of the sulfate ligand group to monovalent cations in the presence of water is important for many systems. To understand the structure and energetics of sulfate complexes, we use density functional theory to study ethyl sulfate binding to the monovalent cations Li + , Na + , and K + , and to water. The free energies of binding and optimal structures are calculated for a range of the number of ethyl sulfates and waters. Without water, the most optimal structure for all the cations is bidentate binding by two ethyl sulfates, yielding a 4-fold coordination. With water, the lowest free energy structures also have two ethyl sulfates, but the coordination varies with cations. For complexes with water, the four oxygen atoms in the sulfate group enable multiple binding geometries for the cations and for hydrogen bonding with water. Many of these geometries differ in free energy by only a small amount (1–2 kcal/mol), meaning there will be multiple binding configurations in bulk solution. In comparison to the optimal structures for binding to the carboxylate group, there is more variation for binding to the sulfate group as a function of cation type and the number of waters. Further, the polarization of the atoms is significant and varies among the sulfate oxygen atoms. The water oxygen charge is often larger than that of sulfate oxygen, which plays a role in the preference for monodentate ligand binding to cations in the presence of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks

Cryogenic electron microscopy (CryoEM) produces structures of macromolecules at near-atomic resolution. However, building molecular models with good stereochemical geometry from those structures can be challenging and time-consuming, especially when many structures are obtained from datasets with conformational heterogeneity. Here we present a model refinement protocol that automatically generates series of molecular models from CryoEM datasets, which describe the dynamics of the macromolecular system and have near-perfect geometry scores. This method makes it easier to interpret the movement of the protein complex from heterogeneity analysis and to compare the structural dynamics observed from CryoEM data with results from other experimental and simulation techniques.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Integrating novel stellarator single-stage optimization algorithms to design the Columbia stellarator experiment

Abstract The Columbia Stellarator eXperiment (CSX), currently being designed at Columbia University, aims to test theoretical predictions related to QA plasma behavior, and to pioneer the construction of an optimized stellarator using three-dimensional, non-insulated high-temperature superconducting (NI-HTS) coils. The magnetic configuration is generated by a combination of two circular planar poloidal field (PF) coils and two 3D-shaped interlinked (IL) coils, with the possibility to add windowpane coils to enhance shaping and experimental flexibility. The PF coils and vacuum vessel are repurposed from the former Columbia Non-Neutral Torus experiment, while the IL coils will be custom-wound in-house using NI-HTS tapes. To obtain a plasma shape that meets the physics objectives with a limited number of coils, novel single-stage optimization techniques are employed, optimizing both the plasma and coils concurrently, in particular targeting a tight aspect ratio QA plasma and minimized strain on the HTS tape. Despite the increased complexity due to the expanded degrees of freedom, these methods successfully identify optimized plasma geometries that can be realized by coils meeting engineering specifications. This paper discusses the derivation of the constraints and objectives specific to CSX, and describe how two recently developed single-stage optimization methodologies are applied to the design of CSX. A set of selected configurations for CSX is then described in detail.

Baillod, A. (ORCID:0000000303529180)↗
DOE OSTI2024

OpenStudio® HPXML workflow [SWR-25-13]

OpenStudio-HPXML allows running residential EnergyPlus™ simulations using an HPXML file for the building description. It is intended to be used by user interfaces or other automated software workflows that automatically produce the HPXML file. OpenStudio-HPXML can accommodate a wide range of different building technologies and geometries. End-to-end simulations typically run in 3-10 seconds, depending on complexity, computer platform and speed, etc. For more information on running simulations, generating HPXML files with the appropriate inputs to run EnergyPlus, etc., please visit the documentation linked below. https://openstudio-hpxml.readthedocs.io/en/latest

Horowitz, Scott↗