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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Analysis of shell-type structures subjected to time-dependent mechanical and thermal loading

A general mathematical model and solution methodologies for analyzing structural response of thin, metallic shell-type structures under large transient, cyclic, or static thermomechanical loads are developed. Among the system responses, which are associated with these load conditions, are thermal buckling, creep buckling and ratcheting. Thus, geometric as well as material type nonlinearities (of high order) can be anticipated and must be considered in the development of the mathematical model. Furthermore, this must also be accommodated in the solution procedures.

Simitses, G. J.↗
DOE OSTI2020

Space-energy separated representations for multigroup neutron diffusion using proper generalized decompositions

Proper generalized decomposition (PGD) can be described as a numerical extension of separation of variables and thus be employed as a solution technique for multi-dimensional problems, where dimensions should be understood in the phase-space context of the governing law at hand. This paper presents a PGD approach on efficiently solving problems involving multigroup neutron diffusion. Two PGD approaches are described: space-only and space-energy decompositions. Numerical results include 2-D and 3-D examples with two-, seven-, and 145-group structures. The PGD solutions are compared against traditional multi-dimensional finite element discretization. For few-group problems, both PGD approaches prove effective for mildly heterogeneous geometries, but showed reduced performance with increasing heterogeneity. The space-energy representation was found to be slower than the space-only approach for two-group problems, but proved more effective for seven-group problems. For even larger numbers of groups, the space-energy PGD decomposition was very effective at reducing the computational time.

42 ENGINEERING↗
NASA NTRS1992

Structure/load dependent vectors for linear structural dynamic analysis

The dynamic solution vectors yielded by the present structure/load dependent-vectors method for large-scale linear structural dynamic analyses involving complex loadings can be used as starting vectors, so that both structure and load characteristics are encompassed by the basis vectors. The method is shown to entail fewer vectors than current alternatives for a given level of accuracy, especially in the cases of structures that have external concentrated masses. Numerical results are presented which illustrate the advantages of this dependent-vectors method relative to other reduction methods.

Qin, Jiangning↗
DOE OSTI2025

The structures of mcgovernite and carlfrancisite reconsidered: static disorder or ordered defects and twinning?

Here, the minerals mcgovernite and carlfrancisite possess an extraordinary rhombohedral unit cell [mcgovernite: a = b = 8.206 Å and c = 204.118 Å, with the complex formula unit M 2+ 19 Zn 3 (OH) 21 (AsO 3 )(AsO 4 ) 3 (SiO 4 ) 3 (M = Mn, Mg, Zn); carlfrancisite similar]. Hawthorne [(2018), Mineral. Mag. 82, 1101–1118] reported a single-crystal study using a centrosymmetric model ($R\bar{3}c$) containing disorder on three cationic sites and an AsIII lone-pair site for both mcgovernite and carlfrancisite. A solution of the structure of mcgovernite from high-resolution synchrotron powder diffraction data suggests a reinterpretation of the crystal structures of mcgovernite and carlfrancisite as noncentrosymmetric R3c with ordered planar defects which allows for merohedral twinning.

carlfrancisite↗
NASA NTRS1974

Nonlinear cellular motions in Poiseuille channel flow

In a number of nonlinear solutions to the equations of channel flow the velocity is decomposed into a mean part plus a nonlinear disturbance. The idea that nonlinear effects place a limitation on the amplitudes of the disturbance flow is considered. In the reported investigation the disturbance flow is represented by drastically limited Fourier expansions in the downstream coordinate. The resulting equations are solved numerically with high accuracy to obtain a good representation of the cross-stream structure of the solution. The results of the investigation show that indeed the nonlinear terms always limit the amplitude of the disturbance flow in this approximation.

Zahn, J.-P.↗
DOE OSTI2022

Universally Accessible Structural Data on Macromolecular Conformation, Assembly, and Dynamics by Small Angle X-Ray Scattering for DNA Repair Insights.

Structures provide a critical breakthrough step for biological analyses, and small angle X-ray scattering (SAXS) is a powerful structural technique to study dynamic DNA repair proteins. As toxic and mutagenic repair intermediates need to be prevented from inadvertently harming the cell, DNA repair proteins often chaperone these intermediates through dynamic conformations, coordinated assemblies, and allosteric regulation. By measuring structural conformations in solution for both proteins, DNA, RNA, and their complexes, SAXS provides insight into initial DNA damage recognition, mechanisms for validation of their substrate, and pathway regulation. Here, we describe exemplary SAXS analyses of a DNA damage response protein spanning from what can be derived directly from the data to obtaining super resolution through the use of SAXS selection of atomic models. We outline strategies and tactics for practical SAXS data collection and analysis. Making these structural experiments in reach of any basic and clinical researchers who have protein, SAXS data can readily be collected at government-funded synchrotrons, typically at no cost for academic researchers. In addition to discussing how SAXS complements and enhances cryo-electron microscopy, X-ray crystallography, NMR, and computational modeling, we furthermore discuss taking advantage of recent advances in protein structure prediction in combination with SAXS analysis.

Chinnam, Naga Babu↗
DOE OSTI2021

Understanding Solvation Behavior of the Saturated Electrolytes with Small/Wide-Angle X-ray Scattering and Raman Spectroscopy

Concentrated electrolytes are attracting significant attention because the solvation structures could stabilize the interface, encouraging novel electrolyte development for high-voltage and long-cycle-life batteries. Saturated electrolytes, which have the highest salt concentrations, have been rarely studied because of their shortcomings of high viscosity and low ionic conductivity. Nevertheless, the exciting solvation structure in saturated solution is still worth studying, significantly broadening the comprehensive understanding of the solvation processes. In this work, we investigate the saturated lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) dissolved in seven different organic solvents, including propylene carbonate (PC), tetrahydrofuran (THF), acetonitrile (ACN), dimethylformamide (DMF), 1,2-dimethoxyethane (DME), diethylene glycol dimethyl ether (Diglyme), and tetraethylene glycol dimethyl ether (Tetraglyme). The combined small/wide-angle X-ray scattering and Raman spectroscopy are employed to study the global and local solvation structure. Here, this work demonstrates a method for detecting the structure of liquids, which will facilitate the study of structure–performance relationships and the screening of new electrolytes.

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

Investigating the quaternary structure of a homomultimeric catechol 1,2-dioxygenase: An integrative structural biology study

The structural analysis of catechol 1,2 dioxygenase from Stutzerimonas frequens GOM2, SfC12DO, was conducted using various structural techniques. SEC-SAXS experiments revealed that SfC12DO, after lyophilization and reconstitution processes, can form multiple enzymatically active oligomers, including dimers, tetramers, and octamers. These findings differ from previous studies, which reported active dimers in homologous counterparts with available crystallographic structures, or trimers observed exclusively in solution for SfC12DO and its homologous isoA C12DO from Acinetobacter radioresistens under low ionic strength conditions. In some cases, tetramers were also reported, such as for the Rodococcus erythropolis C12DO. The combined results of Small-Angle X-ray Scattering, Dynamic Light Scattering, and Transmission Electron Microscopy experiments provided additional insights into these active oligomers’ shape and molecular organization in an aqueous solution. These results highlight the oligomeric structural plasticity of SfC12DO, proving that it can exist in different oligomeric forms depending on the physicochemical characteristics of the solutions in which the experiments were performed. Remarkably, regardless of its oligomeric state, SfC12DO maintains its enzymatic activity even after prior lyophilization. All these characteristics make SfC12DO a putative candidate for bioremediation applications in polluted soils or waters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Concentration-Dependent Solvation Structure and Dynamics of Aqueous Sulfuric Acid Using Multinuclear NMR and DFT

Sulfuric acid is a ubiquitous compound for industrial processes and aqueous sulfate solutions also play a critical role in electrolytes for many prominent battery chemistries. While the thermodynamic literature for it is quite well-developed, comprehensive studies of the solvation structure, and particularly molecular-scale dynamical and transport properties, are less available. This study applies a multinuclear NMR approach to the elucidation of the solvation structure and dynamics over a wide temperature (-10 – 50?C) and concentration (0 – 18 M) range, combining 17O shift, linewidth, and T1 relaxation measurements, 33S shift and linewidth measurements, and 1H PFG-NMR measurements of the proton self-diffusivity. In conjunction, these results indicate a crossover between two regimes of solvation structure and dynamics, occurring above the concentration associated with the deep eutectic point (~ 4.5 M), with the high-concentration regime dominated by strong water-sulfate correlation. This description was borne out in detail by the activation energy trends with increasing concentration derived from the relaxation of both the H2O/H3O+ and H2SO4/HSO4-/SO42- 17O resonances and the 1H self-diffusivity. However, the 17O chemical shift difference between the H2O/H3O+ and H2SO4/HSO4-/SO42- resonances across the entire temperature range is nevertheless strikingly linear. A computational approach coupling MD simulations and DFT NMR shift calculations to reproduce this trend is presented, which will be the subject of further development. This combination of multinuclear, dynamical NMR and computational methods, and the results furnished by this study, will provide a platform for future studies on battery electrolytes where aqueous sulfate chemistry plays a central role in the solution structure.

Bazak, Jonathan D.↗
NASA NTRS2012

Radiation Shielding Materials Containing Hydrogen, Boron, and Nitrogen: Systematic Computational and Experimental Study

The key objectives of this study are to investigate, both computationally and experimentally, which forms, compositions, and layerings of hydrogen, boron, and nitrogen containing materials will offer the greatest shielding in the most structurally robust combination against galactic cosmic radiation (GCR), secondary neutrons, and solar energetic particles (SEP). The objectives and expected significance of this research are to develop a space radiation shielding materials system that has high efficacy for shielding radiation and that also has high strength for load bearing primary structures. Such a materials system does not yet exist. The boron nitride nanotube (BNNT) can theoretically be processed into structural BNNT and used for load bearing structures. Furthermore, the BNNT can be incorporated into high hydrogen polymers and the combination used as matrix reinforcement for structural composites. BNNT's molecular structure is attractive for hydrogen storage and hydrogenation. There are two methods or techniques for introducing hydrogen into BNNT: (1) hydrogen storage in BNNT, and (2) hydrogenation of BNNT (hydrogenated BNNT). In the hydrogen storage method, nanotubes are favored to store hydrogen over particles and sheets because they have much larger surface areas and higher hydrogen binding energy. The carbon nanotube (CNT) and BNNT have been studied as potentially outstanding hydrogen storage materials since 1997. Our study of hydrogen storage in BNNT - as a function of temperature, pressure, and hydrogen gas concentration - will be performed with a hydrogen storage chamber equipped with a hydrogen generator. The second method of introducing hydrogen into BNNT is hydrogenation of BNNT, where hydrogen is covalently bonded onto boron, nitrogen, or both. Hydrogenation of BN and BNNT has been studied theoretically. Hyper-hydrogenated BNNT has been theoretically predicted with hydrogen coverage up to 100% of the individual atoms. This is a higher hydrogen content than possible with hydrogen storage; however, a systematic experimental hydrogenation study has not been reported. A combination of the two approaches may be explored to provide yet higher hydrogen content. The hydrogen containing BNNT produced in our study will be characterized for hydrogen content and thermal stability in simulated space service environments. These new materials systems will be tested for their radiation shielding effectiveness against high energy protons and high energy heavy ions at the HIMAC facility in Japan, or a comparable facility. These high energy particles simulate exposure to SEP and GCR environments. They will also be tested in the LaRC Neutron Exposure Laboratory for their neutron shielding effectiveness, an attribute that determines their capability to shield against the secondary neutrons found inside structures and on lunar and planetary surfaces. The potential significance is to produce a radiation protection enabling technology for future exploration missions. Crew on deep space human exploration missions greater than approximately 90 days cannot remain below current crew Permissible Exposure Limits without shielding and/or biological countermeasures. The intent of this research is to bring the Agency closer to extending space missions beyond the 90-day limit, with 1 year as a long-term goal. We are advocating a systems solution with a structural materials component. Our intent is to develop the best materials system for that materials component. In this Phase I study, we have shown, computationally, that hydrogen containing BNNT is effective for shielding against GCR, SEP, and neutrons over a wide range of energies. This is why we are focusing on hydrogen containing BNNT as an innovative advanced concept. In our future work, we plan to demonstrate, experimentally, that hydrogen, boron, and nitrogen based materials can provide mechanically strong, thermally stable, structural materials with effective radiation shielding against GCR, SEP, and neutrons.

Radiation↗
DOE OSTI2020

The Coordination Behaviour of Cu I Photosensitizers Bearing Multidentate Ligands Investigated by X-ray Absorption Spectroscopy

A systematic series of four novel homo- and heteroleptic CuI photosensitizers based on tetradentate 1,10-phenanthroline ligands of the type X^N^N^X containing two additional donor moieties in the 2,9-position (X=SMe or OMe) were designed. Their solid-state structures were assessed by X-ray diffraction. Cyclic voltammetry, UV-vis absorption, emission and X-ray absorption spectroscopy were then used to determine their electrochemical, photophysical and structural features in solution. Following, time-resolved X-ray absorption spectroscopy in the picosecond time scale, coupled with time-dependent density functional theory calculations, provided in-depth information on the excited state electron configurations. For the first time, a significant shortening of the Cu–X distance and a change in the coordination mode to a pentacoordinated geometry is shown in the excited states of the two homoleptic complexes. These findings are important with respect to a precise understanding of the excited state structures and a further stabilization of this type of photosensitizers.

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

Some aspects of algorithm performance and modeling in transient analysis of structures

The status of an effort to increase the efficiency of calculating transient temperature fields in complex aerospace vehicle structures is described. The advantages and disadvantages of explicit algorithms with variable time steps, known as the GEAR package, is described. Four test problems, used for evaluating and comparing various algorithms, were selected and finite-element models of the configurations are described. These problems include a space shuttle frame component, an insulated cylinder, a metallic panel for a thermal protection system, and a model of the wing of the space shuttle orbiter. Results generally indicate a preference for implicit over explicit algorithms for solution of transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures).

Adelman, H. M.↗
NASA NTRS1981

Self-adaptive predictor-corrector algorithm for static nonlinear structural analysis

A multiphase selfadaptive predictor corrector type algorithm was developed. This algorithm enables the solution of highly nonlinear structural responses including kinematic, kinetic and material effects as well as pro/post buckling behavior. The strategy involves three main phases: (1) the use of a warpable hyperelliptic constraint surface which serves to upperbound dependent iterate excursions during successive incremental Newton Ramphson (INR) type iterations; (20 uses an energy constraint to scale the generation of successive iterates so as to maintain the appropriate form of local convergence behavior; (3) the use of quality of convergence checks which enable various self adaptive modifications of the algorithmic structure when necessary. The restructuring is achieved by tightening various conditioning parameters as well as switch to different algorithmic levels to improve the convergence process. The capabilities of the procedure to handle various types of static nonlinear structural behavior are illustrated.

Padovan, J.↗
DOE OSTI2024

Effects of electron beam irradiation on CrMnV and CrMnTiV high entropy alloys: Nano-mechanical, structural, and thermodynamic perspectives

Beam exit windows are crucial components of any particle accelerator as they provide an interface between the beamline vacuum and target material at atmospheric media. For high beam power machines, special materials and designs are required to withstand high radiation and mechanical loads, while minimizing energy loss during transition and maximizing window lifetime. This research investigates the impact of electron beam exposure to bulk CrMnV and CrMnTiV high entropy alloys (HEAs) with the primary goal of identifying suitable candidate materials for the design of robust and durable exit window settings. The selection criteria include intrinsic characteristics, power dissipation, and mechanical responses. According to the thermodynamic calculations, both equiatomic CrMnV and the addition of 7% of Ti with equiatomic CrMnV yield solid-solutions phases. The structural and mechanical properties of CrMnV and CrMnTiV samples were tested using field emission scanning electron microscopy, atomic force microscopy, scanning electron microcopy with energy dispersive x-ray spectroscopy, x-ray diffraction, and nanoindentation before and after exposure to a dose of ~66 kGy from a 10 MeV e-beam accelerator. Despite exhibiting beam transmission characteristics comparable to Cr and V, the indentation hardness of HEAs exceeded that of the Cr and V samples by five to six times. The examination of the CrMnTiV irradiated samples revealed organized deformation patterns depicting new features, which we suspect twinning and twin boundaries due to the addition of Ti to CrMnV. Ti, a hexagonal-close-packed crystal structure, is commonly known for deformation twinning behavior.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Some aspects of algorithm performance and modeling in transient thermal analysis of structures

The status of an effort to increase the efficiency of calculating transient temperature fields in complex aerospace vehicle structures is described. The advantages and disadvantages of explicit and implicit algorithms are discussed. A promising set of implicit algorithms with variable time steps, known as the GEAR package is described. Four test problems, used for evaluating and comparing various algorithms, were selected and finite element models of the configurations are described. These problems include a space shuttle frame component, an insulated cylinder, a metallic panel for a thermal protection system, and a model of the space shuttle orbiter wing. Results generally indicate a preference for implicit oer explicit algorithms for solution of transient structural heat transfer problems when the governing equations are stiff.

Adelman, H. M.↗
NASA NTRS2011

Multidisciplinary Modeling Software for Analysis, Design, and Optimization of HRRLS Vehicles

The concept for Highly Reliable Reusable Launch Systems (HRRLS) under the NASA Hypersonics project is a two-stage-to-orbit, horizontal-take-off / horizontal-landing, (HTHL) architecture with an air-breathing first stage. The first stage vehicle is a slender body with an air-breathing propulsion system that is highly integrated with the airframe. The light weight slender body will deflect significantly during flight. This global deflection affects the flow over the vehicle and into the engine and thus the loads and moments on the vehicle. High-fidelity multi-disciplinary analyses that accounts for these fluid-structures-thermal interactions are required to accurately predict the vehicle loads and resultant response. These predictions of vehicle response to multi physics loads, calculated with fluid-structural-thermal interaction, are required in order to optimize the vehicle design over its full operating range. This contract with ResearchSouth addresses one of the primary objectives of the Vehicle Technology Integration (VTI) discipline: the development of high-fidelity multi-disciplinary analysis and optimization methods and tools for HRRLS vehicles. The primary goal of this effort is the development of an integrated software system that can be used for full-vehicle optimization. This goal was accomplished by: 1) integrating the master code, FEMAP, into the multidiscipline software network to direct the coupling to assure accurate fluid-structure-thermal interaction solutions; 2) loosely-coupling the Euler flow solver FEFLO to the available and proven aeroelasticity and large deformation (FEAP) code; 3) providing a coupled Euler-boundary layer capability for rapid viscous flow simulation; 4) developing and implementing improved Euler/RANS algorithms into the FEFLO CFD code to provide accurate shock capturing, skin friction, and heat-transfer predictions for HRRLS vehicles in hypersonic flow, 5) performing a Reynolds-averaged Navier-Stokes computation on an HRRLS configuration; 6) integrating the RANS solver with the FEAP code for coupled fluid-structure-thermal capability; and 7) integrating the existing NASA SRGULL propulsion flow path prediction software with the FEFLO software for quasi-3D propulsion flow path predictions, 8) improving and integrating into the network, an existing adjoint-based design optimization code.

Spradley, Lawrence W.↗
NASA NTRS1981

Some aspects of algorithm performance and modeling in transient thermal analysis of structures

The status of an effort to increase the efficiency of calculating transient temperature fields in complex aerospace vehicle structures is described. The advantages and disadvantages of explicit and implicit algorithms are discussed. A promising set of implicit algorithms with variable time steps, known as the GEAR package is described. Four test problems, used for evaluating and comparing various algorithms, have been selected and finite-element models of the configurations are described. These problems include a Space Shuttle frame component, an insulated cylinder, a metallic panel for a thermal protection system, and a model of the Space Shuttle Orbiter wing. Results generally indicate a preference for implicit over explicit algorithms for solution of transient structural heat transfer problems when the governing equations are 'stiff' (typical of many practical problems such as insulated metal structures).

Adelman, H. M.↗
DOE OSTI2024

Electron Radiation-Induced Nickel Nanoparticle Formation in KCl-ZnCl 2 Eutectic Molten Salt Using X-ray Absorption Spectroscopy

Understanding the speciation and local structure of metal solutes in molten salts is essential for predicting thermal properties and the redox and corrosion potentials of molten salts for next-generation nuclear reactors and concentrated solar power plant applications. Here, we employ X-ray absorption spectroscopy combined with electron paramagnetic resonance (EPR) measurements to investigate the effects of electron irradiation on 0.1 wt % NiCl 2 dissolved in molten eutectic KCl-ZnCl 2 salt. Radiation-driven reduction of Ni 2+ leading to nucleation and growth of Ni nanoparticles is studied as a function of electron dose (3–15 MGy) and temperature. Quantitative X-ray absorption near edge structure and linear combination fitting are utilized to investigate the extent of reduction as a function of the electron dose and temperature. A multiple-scattering (MS) approach is used for extended X-ray absorption fine structure analysis to deduce the size of the Ni nanoparticles formed and to understand the effect of the dose on the local structure of the nanoparticles. EPR studies on solidified NiCl 2 dissolved in molten eutectic KCl-ZnCl 2 salt show the formation of magnetic Ni nanoparticles.

36 MATERIALS SCIENCE↗