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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β -U

Density functional theory (DFT) calculations of the thermodynamic and kinetic properties of point defects in the β phase of uranium are reported. Defect energies and entropies were calculated using 2 x 2 x 2 supercells and the Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation potential. Due to computational cost, calculations of the vibrational properties governing entropies were performed by only displacing atoms within (roughly) the 3rd or 4th nearest neighbor shell of the defect, which implicitly assumes that atoms beyond this distance are unaffected by the defect. Migration barriers were estimated by nudged elastic band (NEB) calculations. The low symmetry of the β-U phase (the unit cell is tetragonal and contains 30 atoms) results in many point defect configurations and even more migration pathways. A connectivity map, starting from the most stable point defects, was developed in order to identify the rate-limiting step controlling the net diffusion rate in each crystallographic direction. The uranium self-diffusivity tensor was calculated by combining the defect formation energies, entropies, migration barriers and attempt frequencies. The fastest diffusion rate was determined to be a vacancy mechanism in the z crystallographic direction. The predicted uranium self-diffusivity for this mechanism agrees well with available experimental data. Finally, the diffusion mechanisms and rates identified in this study will inform fuel performance models of swelling and gas evolution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1992

An experimental study of impingement-ion-production mechanisms

A simple model for the production of ions that impinge on and sputter erode the accelerator grid of an ion thruster is presented. Charge-exchange and electron-impact ion production processes are considered, but experimental results show the charge-exchange process dominates. Additional experimental results show the effects of changes in thruster operating conditions on the length of the region from which these ions are drawn upstream into the grid. Results which show erosion patterns and indicate molybdenum accelerator grids erode more rapidly than graphite ones are also presented.

Monheiser, Jeff M.↗
DOE OSTI2020

Extraction of mechanical properties of materials through deep learning from instrumented indentation

Instrumented indentation has been developed and widely utilized as one of the most versatile and practical means of extracting mechanical properties of materials. This method is particularly desirable for those applications where it is difficult to experimentally determine the mechanical properties using stress–strain data obtained from coupon specimens. Such applications include material processing and manufacturing of small and large engineering components and structures involving the following: three-dimensional (3D) printing, thin-film and multilayered structures, and integrated manufacturing of materials for coupled mechanical and functional properties. Here, we utilize the latest developments in neural networks, including a multifidelity approach whereby deep-learning algorithms are trained to extract elastoplastic properties of metals and alloys from instrumented indentation results using multiple datasets for desired levels of improved accuracy. We have established algorithms for solving inverse problems by recourse to single, dual, and multiple indentation and demonstrate that these algorithms significantly outperform traditional brute force computations and function-fitting methods. Moreover, we present several multifidelity approaches specifically for solving the inverse indentation problem which 1) significantly reduce the number of high-fidelity datasets required to achieve a given level of accuracy, 2) utilize known physical and scaling laws to improve training efficiency and accuracy, and 3) integrate simulation and experimental data for training disparate datasets to learn and minimize systematic errors. The predictive capabilities and advantages of these multifidelity methods have been assessed by direct comparisons with experimental results for indentation for different commercial alloys, including two wrought aluminum alloys and several 3D printed titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Extraction of mechanical properties of materials through deep learning from instrumented indentation

Instrumented indentation has been developed and widely utilized as one of the most versatile and practical means of extracting mechanical properties of materials. This method is particularly desirable for those applications where it is difficult to experimentally determine the mechanical properties using stress–strain data obtained from coupon specimens. Such applications include material processing and manufacturing of small and large engineering components and structures involving the following: three dimensional (3D) printing, thin-film and multilayered structures, and integrated manufacturing of materials for coupled mechanical and functional properties. Here, we utilize the latest developments in neural networks, including a multifidelity approach whereby deep-learning algorithms are trained to extract elastoplastic properties of metals an d alloys from instrumented indentation results using multiple datasets for desired levels of improved accuracy. We have established algorithms for solving inverse problems by recourse to single, dual, and multiple indentation and demonstrate that these algorithms significantly outperform traditional brute force computations and function-fitting methods. Moreover, we present several multifidelity approaches specifically for solving the inverse indentation problem which 1) significantly reduce the number of high-fidelity datasets required to achieve a given level of accuracy, 2) utilize known physical and scaling laws to improve training efficiency and accuracy, and 3) integrate simulation and experimental data for training disparate datasets to learn and minimize systematic errors. The predictive capabilities and advantages of these multifidelity methods have been assessed by direct comparisons with experimental results for indentation for different commercial alloys, including two wrought aluminum alloys and several 3D printed titanium alloys.

3D printed materials, stress-strain behavior, mult↗
DOE OSTI2023

On Energy Storage Chemistry of Aqueous Zn-Ion Batteries: From Cathode to Anode

Rechargeable aqueous zinc-ion batteries (ZIBs) have resurged in large-scale energy storage applications due to their intrinsic safety, affordability, competitive electrochemical performance, and environmental friendliness. Extensive efforts have been devoted to exploring high-performance cathodes and stable anodes. However, many fundamental issues still hinder the development of aqueous ZIBs. Here, we critically review and assess the energy storage chemistries of aqueous ZIBs for both cathodes and anodes. First, this review presents a comprehensive understanding of the cathode charge storage chemistry, probes the existing deficiencies in mechanism verification, and analyzes contradictions between the experimental results and proposed mechanisms. Then, a detailed summary of the representative cathode materials and corresponding comparative discussion is provided with typical cases encompassing structural features, electrochemical properties, existing drawbacks, and feasible remedies. Subsequently, the fundamental chemical properties, remaining challenges, and improvement strategies of both Zn metal and non-Zn anodes are presented to thoroughly explore the energy storage chemistry of ZIBs and pursue the development of high-performance ZIBs. Furthermore, the progress of mechanistic characterization techniques and theoretical simulation methods used for ZIBs is timely reviewed. Finally, here we provide our perspectives, critical analysis, and insights on the remaining challenges and future directions for development of aqueous ZIBs.

25 ENERGY STORAGE↗
NASA NTRS1985

Matrix resin development at NASA Langley Research Center

The polymer program at NASA Langley Research Center involves exploratory studies in polymer science. These include the synthesis of novel polymers and their characterization. Polymer synthesis programs involve the development of novel thermoplastics, pseudothermoplastics, and thermosets. Recent investigations have led to the development of more easily processable polyimides, solvent-resistant polysulfones and polyphenylquinoxalines, and tougher high and intermediate-temperature polymers. Characterization efforts have included high-pressure liquid chromatography methodology, the development of toughness tests for fiber-reinforced composites, a study of electrical properties of metal-ion-filled polyimides, and a study of the mutagenicity of aromatic diamines. Also the mechanism of cure/degradation of experimental polymers has been studied by rheology, mechanical behavior, separation techniques and spectroscopy. Some of these programs have involved the degradation crosslinking of alkyl-containing polyimides, the separation and identification of crosslinked phenylquinoxalines, the rheological behavior of hot-melt polyimides, and the elucidation of the cure of norbornene endcapped imides.

St.clair, T. L.↗
NASA NTRS1994

On the dynamics of a shock-bubble interaction

We present a detailed numerical study of the interaction of a weak shock wave with an isolated cylindrical gas inhomogenity. Such interactions have been studied experimentally in an attempt to elucidate the mechanisms whereby shock waves propagating through random media enhance mixing. Our study concentrates on the early phases of the interaction process which are dominated by repeated refractions of acoustic fronts at the bubble interface. Specifically, we have reproduced two of the experiments performed by Haas and Sturtevant : M(sub s) = 1.22 planar shock wave, moving through air, impinges on a cylindrical bubble which contains either helium or Refrigerant 22. These flows are modelled using the two-dimensional, compressible Euler equations for a two component fluid (air-helium or air-Refrigerant 22). Although simulations of shock wave phenomena are now fairly commonplace, they are mostly restricted to single component flows. Unfortunately, multi-component extensions of successful single component schemes often suffer from spurious oscillations which are generated at material interfaces. Here we avoid such problems by employing a novel, nonconservative shock-capturing scheme. In addition, we have utilized a sophisticated adaptive mesh refinement algorithm which enables extremely high resolution simulations to be performed relatively cheaply. Thus we have been able to reproduce numerically all the intricate mechanisms that were observed experimentally (e.g., transitions from regular to irregular refraction, cusp formation and shock wave focusing, multi-shock and Mach shock structures, jet formation, etc.), and we can now present an updated description for the dynamics of a shock-bubble interaction.

Quirk, James J.↗
NASA NTRS1980

Subcritical transition to turbulence in plane channel flows

A linear three dimensional mechanism for the transition of plane Poiseuille flows to turbulence is presented which provides good agreement with experimental observations. The mechanism is based on the evolution of states within a band of quasi-equilibria which slowly approach the stable upper branch solutions for the evolution of flow energy but which are strongly unstable to infinitesimal three-dimensional disturbances. Numerical simulation has shown that if two-dimensional flow persists long enough for the three-dimensional perturbations to attain finite amplitude, the resulting three dimensional flow quickly develops a turbulent character with nonperiodic behavior, and thus transition can be predicted from knowledge of the initial two- and three-dimensional energies and time scales. The mechanism predicts transition to turbulence at Reynolds numbers greater than 1000, as observed in experiments, and implies higher threshold three-dimensional energies in plane Couette flow.

Orszag, S. A.↗
DOE OSTI2025

Hydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66

Development of supported single-site catalysts using small metal sulfide complexes could significantly help in the development of cost-effective catalytic materials to drive selective hydrogenation and hydrogenolysis. The goal of this study is to contribute to the development of metal sulfide catalysts by calculating the thermodynamics of a catalytic cyclic involving a metal organic framework functionalized by insertion of metal sulfide. Anchored metal sulfide complexes can potentially be designed with ligands with distinctly different electronic and catalytic properties for specific catalytic applications. Here we examine the hydrogenation of ethylene as a model. We use density functional theory to investigate molybdenum–sulfur complexes as active catalysts anchored on the metal–organic framework UiO-66 as a stable support. Our calculations show that the anchored complexes with more than two sulfur ligands are unfavorable for ethylene adsorption, so we study complexes with one or two sulfur ligands. Hydrogenation of the unsaturated carbon double bond requires the transfer of two hydrogen atoms, which can occur via heterolytic activation of hydrogen to form a Mo-hydride and a protonated sulfur – either by hydride transfer followed by proton transfer or via proton transfer followed by hydride transfer, and we find that both mechanisms proceed via two-state reactivity involving two spin states along the reaction path. Of the two catalysts studied in gas the phase, the MoS single-sulfur–ligand complex with lower oxidation states produces thermodynamically more favorable intermediates along the pathway for the first hydrogen transfer for both the hydride-first mechanism and the proton-first mechanism. As a result, the quantum mechanical calculations provide experimentally inaccessible partial atomic charges and geometries of the various intermediates encountered along the steps of the reaction mechanisms.

Kermani, Maryam Mansoori [University of Minnesota,↗
NASA NTRS1987

Hydrogen oxidation mechanism with applications to (1) the chaperon efficiency of carbon dioxide and (2) vitiated air testing

Ignition delay times for the hydrogen/oxygen/carbon dioxide/argon system were obtained behind reflected shock waves. A detailed kinetic mechanism modeled the experimental hydrogen/oxygen data, Skinner and Ringrose's high-pressure data, and Slack and Grillo's hydrogen/air data. A carbon dioxide chaperon efficiency of 7.0 +/- 0.2 was determined. The reaction pathway H2O yields H2O2 yields OH yields H was required to model the high-pressure data. It is suggested that some of the lowest temperature data points (1.0 and 0.5 atm) for Slack and Grillo's hydrogen/air experiments are in error. It was found that the technique of simplifying a detailed kinetic mechanism for a limited range of experimental data may render the model useless for other test conditions.

Brabbs, Theodore A.↗
DOE OSTI2026

Thiol post-translational modifications modulate allosteric regulation of the OpcA–G6PDH complex through conformational gate control

In cyanobacteria, the redox-sensitive protein OpcA acts as a metabolic switch for G6PDH, enabling rapid adjustment of reducing power generation from glycogen catabolism and thereby precisely regulating carbon flux between anabolic and catabolic pathways. Although redox-sensitive cysteines in OpcA are known to regulate G6PDH, the mechanisms by which redox post-translational modifications (PTMs) on OpcA control G6PDH structure and activity remain unclear. Here, we combine computational modeling with experimental redox proteomics in Synechococcus elongatus PCC 7942 to dissect this mechanism. Experimentally, redox proteome analysis revealed differential redox PTM patterns, particularly on cysteines within the G6PDH-binding site of OpcA. These environmentally sensitive PTM changes at the interface suggest that thiol modifications in this region form a key regulatory node. More broadly, redox proteomics identified site-specific cysteine modifications under light/dark transitions and circadian cycling, linking distinct redox regimes to discrete PTM states. We employed PTM-Psi simulations to show that thiol PTMs near the OpcA–G6PDH interface are critical for allosteric regulation of G6PDH. The thiol PTMs on OpcA affect a putative gate region in G6PDH for substrate ingress and product egress as well as key hydrogen-bond networks within the active site. We infer that PTMs on OpcA tune the conformational landscapes of individual G6PDH subunits toward functionally relevant configurations according to environmental gradients, biasing the enzyme toward catalytically favorable states. Together, our results reveal a molecular mechanism in which thiol PTMs on OpcA modulate G6PDH structure and function through PTM-induced reorganization of conformational dynamics and allosteric communication. These findings demonstrate that PTM-level regulation provides a critical control layer from genotypes to phenotypes that enables cyanobacteria to rapidly adapt to environmental fluctuations through precise metabolic fine-tuning.

Allosteric regulation↗
NASA NTRS2018

Molecular Dynamics of ULTEM 9085 for 3D Manufacturing: Spectra, Thermodynamic Properties, and Shear Viscosity.

We present results of a molecular dynamic analysis of welding at the polymer-polymer interface. The analysis is performed for polyetherimide/ polycarbonate polymer blends. The work is motivated by the applications to 3D manufacturing in space. In the first part of the report, we discuss bulk and spectral characteristics of the amorphous polymer blends. The vibrational and infra-red spectra obtained using auto-correlation functions calculations in molecular dynamics are compared with the experimental spectra. The mechanical and thermal properties of the samples including heat capacity, bulk modulus, and thermal expansion coefficients are estimated and compared with experimental values. In the second part of the report, we discuss the result of molecular dynamical modeling of shear viscosity in a fully atomistic model of amorphous polymer blends with flat interface. The key result of the research is the demonstration of shear thinning behavior of the shear viscosity as a function of shear rate which is in good agreement with experimental data.

Luchinsky, Dmitry G.↗
NASA NTRS1996

Effects of Material Degradation on the Structural Integrity of Composite Materials: Experimental Investigation and Modeling of High Temperature Degradation Mechanisms

It has previously been demonstrated that simple coupled reaction-diffusion models can approximate the aging behavior of PMR-15 resin subjected to different oxidative environments. Based on empirically observed phenomena, a model coupling chemical reactions, both thermal and oxidative, with diffusion of oxygen into the material bulk should allow simulation of the aging process. Through preliminary modeling techniques such as this it has become apparent that accurate analytical models cannot be created until the phenomena which cause the aging of these materials are quantified. An experimental program is currently underway to quantify all of the reaction/diffusion related mechanisms involved. The following contains a summary of the experimental data which has been collected through thermogravimetric analyses of neat PMR-15 resin, along with analytical predictions from models based on the empirical data. Thermogravimetric analyses were carried out in a number of different environments - nitrogen, air and oxygen. The nitrogen provides data for the purely thermal degradation mechanisms while those in air provide data for the coupled oxidative-thermal process. The intent here is to effectively subtract the nitrogen atmosphere data (assumed to represent only thermal reactions) from the air and oxygen atmosphere data to back-figure the purely oxidative reactions. Once purely oxidative (concentration dependent) reactions have been quantified it should then be possible to quantify the diffusion of oxygen into the material bulk.

Cunningham, Ronan A.↗
DOE OSTI2022

Experimental validation of universal plasma blob formation mechanism

Anomalous plasma transport in the boundary region of a tokamak plasma is commonly associated with the formation and evolution of coherent density structures known as blobs. Recently, a theory for a universal mechanism of plasma blob formation has been put forward. It is based on a breaking process of a radially elongated streamer due to poloidal and radial velocity shears. The theory is well supported by two-dimensional and three-dimensional numerical simulation results but lacks experimental validation. Here, we report the first ever experimental validation of this universal criterion by testing it against NSTX data on blobs obtained using the gas-puff imaging diagnostic. It is found that the criterion is widely satisfied in most L-mode discharges and may explain the significantly larger number of blob events. We also validate the theoretical criterion against ADITYA Langmuir probe data taken in the scrape-off layer region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1999

Investigating Interruptions: Implications for Flightdeck Performance

A fundamental aspect of multiple task management is attending to new stimuli and integrating associated task requirements into an ongoing task set; this is "interruption management" (IM). Anecdotal evidence and field studies indicate the frequency and consequences of interruptions, however experimental investigations of mechanisms influencing IM are scarce. Interruptions on commercial flightdecks are numerous, of various forms, and have been cited as contributing factors in many aviation incident and accident reports. This research grounds an experimental investigation of flightdeck interruptions in a proposed IM stage model. This model organizes basic research, identifies influencing mechanisms, and suggests appropriate dependent measures for IM. Fourteen airline pilots participated in a flightdeck simulation experiment to investigate the general effects of performing an interrupting task and interrupted procedure, and the effects of specific task factors: (1) modality; (2) embeddedness, or goal-level, of an interruption; (3) strength of association, or coupling-strength, between interrupted tasks; (4) semantic similarity; and (5) environmental stress. General effects of interruptions were extremely robust. All individual task factors significantly affected interruption management, except "similarity." Results extend the Interruption Management model, and are interpreted for their implications for interrupted flightdeck performance and intervention strategies for mitigating their effects on the flightdeck.

Latorella, Kara A.↗