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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Toroidal modeling of interaction between internal kink mode and plasma flow

Non-linear interaction between the internal kink mode and toroidal plasma rotation is numerically studied using the MARS-Q code. Simulation results show core plasma flow damping due to various toroidal torques, generated by a weakly stable internal kink mode. Here, the 3-D field perturbation induced torques, including the neoclassical toroidal viscous (NTV) torque, as well as that produced by the Maxwell and Reynolds stresses, act as sink terms in the toroidal momentum balance model. The NTV torque is found to play a dominant role in the flow damping in all cases considered in this study. The modification to the internal kink mode structure is observed during the flow damping. Whilst a steady state can be achieved in the coupled mode-flow evolution with a uniform initial flow, a sheared initial flow affects the linear stability of the mode and consequently changes the non-linear evolution. For cases where the steady state solution is achieved, the saturated plasma flow speed critically depends on the initial flow condition as well as the initial amplitude of the internal kink mode but is less sensitive to the on-axis safety factor q0, as long as the latter stays above 1.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A simple model for perturbative kinetic particle resonances in tokamaks

Resonances driven by particle distribution gradients are studied in a simple statistical model which does not involve advancing individual particles due to the interaction with the mode. The phase-space structure of resonances and the associated modification of density profiles in tokamaks are due to equilibration between the bounce averaging of particles within the resonance, which tends to locally flatten the distribution, particle collisions, which tend to re-establish the original density gradients, and wave background damping, which extracts energy from the mode. Modes are perturbatively driven while the distribution is irreversibly modified due to diffusion within the resonance, where local properties of the equilibrium and particle distribution are sufficient to determine the time evolution of a mode. As a result, simulations replicate the expected scaling with the collision frequency of mode saturation amplitudes and collisional broadening of the density modification and give reasonable agreement with saturation amplitudes given by full guiding center simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗
DOE OSTI2019

Structural insights into a HECT-type E3 ligase AREL1 and its ubiquitination activities in vitro

The HECT E3 ligase family comprises three subfamilies: NEDD4 E3 ubiquitin protein ligase (NEDD4), HECT and RLD domain–containing E3 ubiquitin protein ligase (HERC), and "other.” Most previous studies have focused on the NEDD4 subfamily. Apoptosis-resistant E3 ligase 1 (AREL1) belongs to “other” subfamily HECT that inhibits apoptosis by ubiquitinating and degrading proapoptotic proteins. In this paper, we report the crystal structure of the extended HECT domain of AREL1 (amino acids (aa) 436–823) at 2.4 Å resolution and its ubiquitination of the proapoptotic protein second mitochondria-derived activator of caspase (SMAC). We found that the extended HECT domain adopts an inverted, T-shaped, bilobed conformation and harbors an additional loop (aa 567–573) absent in all other HECT members. We also show that the N-terminal extended region (aa 436–482) preceding the HECT domain is indispensable for its stability and activity and that without this region, the HECT domain becomes inactive. AREL1 ubiquitinated SMAC, primarily on Lys 62 and Lys 191 . We solved the crystal structure of the tetrameric form of SMAC to 2.8 Å resolution, revealing the Lys 62 and Lys 191 locations. The AREL1 HECT domain assembled Lys 33 -, Lys 48 -, and Lys 63 -linked polyubiquitin chains. Moreover, E701A substitution in the AREL1 HECT domain substantially increased its autopolyubiquitination and SMAC ubiquitination activity, whereas deletion of the last three amino acids at the C terminus completely abrogated AREL1 autoubiquitination and reduced SMAC biquitination. Finally, an AREL1-specific ubiquitin variant inhibited SMAC ubiquitination in vitro . Our findings may assist in the development of AREL1 inhibitors that block its anti-apoptotic activity in cancer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Spectral-Kinetic Properties of Nanosized Nickel Phthalocyanine Films on Silver Nanoparticle Monolayers

We have investigated spectral and spectral-kinetic properties of hybrid (organic semiconductor-plasmonic metal) nanocomposites on the base of silver nanoparticle monolayers and thin nickel phthalocyanine (NiPc) films. The spectroscopic results obtained by the femtosecond pump-probe technique demonstrate an enhancement of the fast optical response in the range of long-wavelength NiPc electronic absorption bands when the NiPc thin films contact with silver nanoparticles. This could be assigned to the plasmon-related modification and the enhancement of hybrid structures absorption at its steady-state absorption spectra.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Abbr. Final report: Self-assembled molecular containers as artificial water channels: towards biomimetic desalination membranes

Global water scarcity demands advances in desalination technologies that can deliver more fresh water with less energy. Current reverse osmosis membranes are fundamentally limited by a trade-off between how much water they can pass and how well they block salts. To address this challenge, we developed a bottom-up strategy to design and test artificial water channels that mimic the efficiency of biological proteins but are built from robust synthetic molecules. Over two years, we synthesized and evaluated more than twenty molecular channel candidates, including supramolecular macrocycles and nanographene pores with atomically precise structures. We showed that small chemical modifications allow direct control over pore size and chemistry, which in turn govern water permeability and salt rejection. In collaboration with university partners, we reported the first experimental demonstration of water transport through a nanographene pore, bridging a long-standing gap between simulation and experiment. Several of the artificial channels we developed achieved water–salt selectivity beyond conventional polymer membranes, highlighting their potential for next-generation desalination and precision separations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transformer Neural Networks with Spatiotemporal Attention for Predictive Control and Optimization of Industrial Processes

In the context of real-time optimization and model predictive control of industrial systems, machine learning, and neural networks represent cutting-edge tools that hold promise for enhancing dynamic modeling. This work presents a novel transformer neural network architecture for real-time optimization and model predictive control. This network design includes a modified attention mechanism inspired by positional embedding attention from vision transformers and task-specific modifications to the input-output structure of the transformer’s decoder stack. Experiments were conducted using data from a 450 MW coal-fired power plant to evaluate this approach's effectiveness. The transformer neural network was compared with conventional recurrent models, including GRU and LSTM. The transformer exhibited a 6% increase in the R-squared (R2) value of predictions and an 83% reduction in mean squared error (MSE). Computation time was also reduced by 84% compared to conventional recurrent models.

Gallup, Ethan R.↗
DOE OSTI2019

Artifacts from manganese reduction in rock samples prepared by focused ion beam (FIB) slicing for X-ray microspectroscopy

The spatial distribution oftransition metal valence states is of broad interest in the microanalysis ofgeological and environmental samples. An example is rock varnish, a naturalmanganese (Mn)-rich rock coating, whose genesis mechanism remains a subjectof scientific debate. We conducted scanning transmission X-ray microscopywith near-edge X-ray absorption fine-structure spectroscopy (STXM-NEXAFS)measurements of the abundance and spatial distribution of different Mnoxidation states within the nano- to micrometer thick varnish crusts. Suchmicroanalytical measurements of thin and hard rock crusts require samplepreparation with minimal contamination risk. Focused ion beam (FIB) slicingwas used to obtain ~100–1000 nm thin wedge-shaped slices of thesamples for STXM, using standard parameters. Yet, while this preparationis suitable for investigating element distributions and structures in rocksamples, we observed artifactual modifications of the Mn oxidation states atthe surfaces of the FIB slices. Our results imply that the preparationcauses a reduction of Mn 4+ to Mn 2+ . We draw attention tothis issue, since FIB slicing, scanning electron microscopy (SEM) imaging,and other preparation and visualization techniques operating in thekilo-electron-volt range are well-established in geosciences, but researchersare often unaware of the potential for the reduction of Mn and possibly otherelements in the samples.

58 GEOSCIENCES↗
NASA NTRS1968

Soil penetrometer

An auger-type soil penetrometer for burrowing into soil formations is described. The auger, while initially moving along a predetermined path, may deviate from the path when encountering an obstruction in the soil. Alterations and modifications may be made in the structure so that it may be used for other purposes.

Howard, E. A.↗
NASA NTRS1973

A 727 airplane center duct inlet low speed performance confirmation model test for refanned JT8D engines, phase 2

The results from testing of a 0.3 scale model center duct inlet (S duct) for the Pratt and Whitney Aircraft JT8D-100 engines are presented. The objective of this test was to demonstrate that the required airflow of the JT8D-100 engine (480 lb/sec as compared to 334 lb/sec for JT8D-15) can be achieved with minimum modifications to the existing 727 airplane structure at acceptable levels of total pressure recovery and distortion. Steady-state pressure recovery, steady-state pressure distortion, and dynamic pressure measurements were taken at the engine face station. Surface static pressure measurements were taken along the duct. Test results indicated that the required airflow was achieved with acceptable pressure recovery (comparable to the current 727-200 S duct). Inlet inflow angle variation within the 727 airplane operating regime (minus 5 to 5 degrees) had no effect on the inlet performance. Pressure distortion at static and forward speed at takeoff airflow conditions are within P and WA limits for the Phase II duct when equipped with vortex generators. Static crosswind operation between 10 knots and 25 knots appears feasible at full takeoff power.

Kaldschmidt, G.↗
NASA NTRS1977

Recertification of the air and methane storage vessels at the Langley 8-foot high-temperature structures tunnel

This center operates a number of sophisticated wind tunnels in order to fulfill the needs of its researchers. Compressed air, which is kept in steel storage vessels, is used to power many of these tunnels. Some of these vessels have been in use for many years, and Langley is currently recertifying these vessels to insure their continued structural integrity. One of the first facilities to be recertified under this program was the Langley 8-foot high-temperature structures tunnel. This recertification involved (1) modification, hydrotesting, and inspection of the vessels; (2) repair of all relevant defects; (3) comparison of the original design of the vessel with the current design criteria of Section 8, Division 2, of the 1974 ASME Boiler and Pressure Vessel Code; (4) fracture-mechanics, thermal, and wind-induced vibration analyses of the vessels; and (5) development of operating envelopes and a future inspection plan for the vessels. Following these modifications, analyses, and tests, the vessels were recertified for operation at full design pressure (41.4 MPa (6000 psi)) within the operating envelope developed.

Hudson, C. M.↗
NASA NTRS1980

More-reliable SOS ion implantations

Conducting layer prevents static charges from accumulating during implantation of silicon-on-sapphire MOS structures. Either thick conducting film or thinner film transparent to ions is deposited prior to implantation, and gaps are etched in regions to be doped. Grounding path eliminates charge flow that damages film or cracks sapphire wafer. Prevention of charge buildup by simultaneously exposing structure to opposite charges requires equipment modifications less practical and more expensive than deposition of conducting layer.

Woo, D. S.↗
NASA NTRS1986

Reduction of Vane Noise in Wind-Tunnel Nozzles

Vane-induced noise reduced by adhering thin layer of porous material such as foam to downwind surface of vanes, particularly near sharp trailing edges, to prevent occurrence of edge tones. Other modifications made to aerodynamically streamline vane structure were rounding leading edges and smoothly fairing trailing edges. Boundary layer trip applied to leading edge to prevent laminar tone shedding from trailing edge.

Martin, R. M.↗
NASA NTRS1989

Monte Carlo simulation of particle acceleration at astrophysical shocks

A Monte Carlo code was developed for the simulation of particle acceleration at astrophysical shocks. The code is implemented in Turbo Pascal on a PC. It is modularized and structured in such a way that modification and maintenance are relatively painless. Monte Carlo simulations of particle acceleration at shocks follow the trajectories of individual particles as they scatter repeatedly across the shock front, gaining energy with each crossing. The particles are assumed to scatter from magnetohydrodynamic (MHD) turbulence on both sides of the shock. A scattering law is used which is related to the assumed form of the turbulence, and the particle and shock parameters. High energy cosmic ray spectra derived from Monte Carlo simulations have observed power law behavior just as the spectra derived from analytic calculations based on a diffusion equation. This high energy behavior is not sensitive to the scattering law used. In contrast with Monte Carlo calculations diffusive calculations rely on the initial injection of supra-thermal particles into the shock environment. Monte Carlo simulations are the only known way to describe the extraction of particles directly from the thermal pool. This was the triumph of the Monte Carlo approach. The question of acceleration efficiency is an important one in the shock acceleration game. The efficiency of shock waves efficient to account for the observed flux of high energy galactic cosmic rays was examined. The efficiency of the acceleration process depends on the thermal particle pick-up and hence the low energy scattering in detail. One of the goals is the self-consistent derivation of the accelerated particle spectra and the MHD turbulence spectra. Presumably the upstream turbulence, which scatters the particles so they can be accelerated, is excited by the streaming accelerated particles and the needed downstream turbulence is convected from the upstream region. The present code is to be modified to include a better description of particle scattering (pitch-angle instead of hard-sphere) and as iterative procedure for treating the self-excitation of the MHD turbulence.

Campbell, Roy K.↗
NASA NTRS1991

Recent improvements in the nonequilibrium VSL scheme for hypersonic blunt-body flows

The nonequilibrium viscous shock-layer (VSL) solution scheme is revisited to improve its solution accuracy in the stagnation point region and also to minimize and control the errors in the conservation of elemental mass. The stagnation-point solution is improved by using a second-order expansion for the normal velocity and the elemental mass conservation is improved by directly imposing the element conservation equations as solution constraints. These modifications are such that the general structure and computational efficiency of the nonequilibrium VSL scheme is not affected. This revised nonequilibrium VSL scheme is used to study the Mach 20 flow over a 7-deg sphere-cone vehicle under zero and 20-deg angle-of-attack conditons. Comparisons are made with the corresponding predictions of Navier-Stokes and Parabolized Navier-Stokes solution schemes. The results of these tests show that the nonequilibrium blunt-body VSL scheme is indeed an accurate, fast and extremely efficient means for generating the blunt-body flowfield over spherical nosetips at small-to-large angles of attack.

Bhutta, Bilal A.↗
NASA NTRS1989

Effect of abrupt pressure gradients on the structure of turbulent boundary layers

The structure of a turbulent boundary layer due to abruptly applied strong favorable and adverse pressure gradients, leading to relaminarization and separation, respectively, is considered. Digital image enhancement techniques have been applied to laser light sheet smoke flow visualization pictures. A 'local range modification' technique has been used to extract structural details otherwise lying ill-defined in the fully turbulent core. The cross-stream sections immediately prior to separation, and particularly those shortly after the application of the favorable pressure gradient, are vividly organized; there exists a criss-cross pattern in the spanwise plane with a mean orientation at about +/- 45 deg to the vertical.

Bandyopadhyay, Promode R.↗