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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nonlinear modeling and performance analysis of cracked beam microgyroscopes

Cracks constitute a common structural defect in microelectromechanical systems that may arise during manufacturing, mechanical fatigue, or shock loading. Areas weakened by cracks increase the flexibility of the microstructure. Furthermore, depending on the crack severity, the increased flexibility can cause dramatic changes in the static and dynamic behaviors of electrically actuated MEMS. In this study, a numerical investigation of the depth and location of multiple edge cracks on the performance of beam microgyroscopes is conducted. Applying the Griffith strain energy release theorem for an edge crack, the vibrational characteristics of microgyroscopes with multiple cracks including the static deflection, natural frequencies, and mode shapes are studied analytically. Then, the differential quadrature method is employed to model the nonlinear dynamic behaviors of the cracked gyroscope system. Cracks initiated along the driving or sensing directions of the microgyroscope are found to have differing effects on its nonlinear dynamic response. This numerical study reveals that the onset of severe single cracks or a series of multiple cracks can significantly affect the sensitivity of the microgyroscope to base rotations and therefore leads to a degradation in the performance of the damaged MEMS sensor. This study also shows that a potential design approach for broadband microgyroscope systems manufactured with cracks can be proposed.

42 ENGINEERING↗
DOE OSTI2021

A hybrid full-wave Markov chain approach to calculating radio-frequency wave scattering from scrape-off layer filaments

The interaction of radio-frequency (RF) waves with edge turbulence modifies the incident wave spectrum, and can significantly affect RF heating and current drive in tokamaks. Previous lower hybrid (LH) scattering models have either used the weak-turbulence approximation, or treated more realistic, filamentary turbulence in the ray tracing limit. In this study, a new model is introduced which retains full-wave effects of RF scattering in filamentary turbulence. First, a Mie-scattering technique models the interaction of an incident wave with a single Gaussian filament. Next, an effective differential scattering width is derived for a statistical ensemble of filaments. Lastly, a Markov chain solves for the transmitted wave spectrum in slab geometry. This model is applied to LH launching for current drive. The resulting wave spectrum is asymmetrically broadened in angular wavenumber space. This asymmetry is not accounted for in previous LH scattering models. The modified wave spectrum is coupled to a ray tracing/Fokker–Planck solver (GENRAY/CQL3D) to study its impact on current drive. The resulting current profile is greatly altered, and there is significant increase in the on-axis current and decrease in the off-axis peaks. This is attributed to a portion of the modified wave spectrum that is strongly dampened on-axis during the first pass.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Non-ideal MHD growth of current interchange tearing modes at plasma edge and response to externally-imposed flow

Current interchange tearing modes (CITMs) have been proposed to explain an intermittent eruption of electric current toward a divertor at an edge region of a tokamak device. Extended magnetohydrodynamic (MHD) simulations combined with the Scrape-Off-Layer diffusion model, which has been developed by the authors [Miura et al., Phys. Plasmas 24, 092111 (2017)], are carried out in order to study the growth of a CITM under influences of two-fluid and gyro-viscous effects, or non-ideal MHD effects. Numerical simulations both with and without an externally imposed azimuthal flow show that the growth of a CITM is observed for a relatively small flow velocity, and that a CITM can be a candidate mechanism for the intermittent eruption of the current in a tokamak, whether the growth is under influences of non-ideal MHD effects or not. Here, the growth can be suppressed when an externally imposed azimuthal flow is sufficiently large to cause a finite radial displacement because such a displacement prevents a transition from an interchange to a tearing mode that is the key process of a CITM. Furthermore, it is also found that a stripe pattern similar to so-called streamers is formed in the course of the CITM growth. The basic nature of this streamer-like structure is also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

An operator-based approach to topological photonics

Abstract Recently, the study of topological structures in photonics has garnered significant interest, as these systems can realize robust, nonreciprocal chiral edge states and cavity-like confined states that have applications in both linear and nonlinear devices. However, current band theoretic approaches to understanding topology in photonic systems yield fundamental limitations on the classes of structures that can be studied. Here, we develop a theoretical framework for assessing a photonic structure’s topology directly from its effective Hamiltonian and position operators, as expressed in real space, and without the need to calculate the system’s Bloch eigenstates or band structure. Using this framework, we show that nontrivial topology, and associated boundary-localized chiral resonances, can manifest in photonic crystals with broken time-reversal symmetry that lack a complete band gap, a result that may have implications for new topological laser designs. Finally, we use our operator-based framework to develop a novel class of invariants for topology stemming from a system’s crystalline symmetries, which allows for the prediction of robust localized states for creating waveguides and cavities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Comparison of Void-finding Algorithms Using Crossing Numbers

We study how well void-finding algorithms identify cosmic void regions and whether we can quantitatively and qualitatively compare the voids they find with dynamical information from the underlying matter distribution. Using the ORIGAMI algorithm to determine the number of dimensions along which dark matter particles have undergone shell crossing (crossing number) in N-body simulations from the AbacusSummit simulation suite, we identify dark matter particles that have undergone no shell crossing as belonging to voids. We then find voids in the corresponding halo distribution using two different void-finding algorithms: VoidFinder and V 2 , a ZOBOV-based algorithm. The resulting void catalogs are compared to the distribution of dark matter particles to examine how their crossing numbers depend on void proximity. While both algorithms' voids have a similar distribution of crossing numbers near their centers, we find that beyond 0.25 times the effective void radius, voids found by VoidFinder exhibit a stronger preference for particles with low crossing numbers than those found by V 2 . We examine two possible methods of mitigating this difference in efficacy between the algorithms. While we are able to partially mitigate the ineffectiveness of V 2 by using the distance from the void edge as a measure of centrality, we conclude that VoidFinder more reliably identifies dynamically distinct regions of low crossing number.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The effect of strong metal–support interaction (SMSI) on Pt–Ti/SiO 2 and Pt–Nb/SiO 2 catalysts for propane dehydrogenation

In this study, we show how strong metal–support interaction (SMSI) oxides in Pt–Nb/SiO 2 and Pt–Ti/SiO 2 affect the electronic, geometric and catalytic properties for propane dehydrogenation. Transmission electron microscopy (TEM), CO chemisorption, and decrease in the catalytic rates per gram Pt confirm that the Pt nanoparticles were partially covered by the SMSI oxides. X-ray absorption near edge structure (XANES), in situ X-ray photoelectron spectroscopy (XPS), and resonant inelastic X-ray scattering (RIXS) showed little change in the energy of Pt valence orbitals upon interaction with SMSI oxides. The catalytic activity per mol of Pt for ethylene hydrogenation and propane dehydrogenation was lower due to fewer exposed Pt sites, while turnover rates were similar. The SMSI oxides, however, significantly increase the propylene selectivity for the latter reaction compared to Pt/SiO 2 . In the SMSI catalysts, the higher olefin selectivity is suggested to be due to the smaller exposed Pt ensemble sites, which result in suppression of the alkane hydrogenolysis reaction; while the exposed atoms remain active for dehydrogenation.

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

Linear simulation of magnetohydrodynamic plasma response to three-dimensional magnetic perturbations in high-β P plasmas

In this work, we report the numerical analyses of linear magnetohydrodynamics (MHD) plasma response to applied three-dimensional magnetic perturbations (MPs) in a joint DIII-D/EAST collaboration on high-β P (poloidal beta) plasmas, utilizing the extended-MHD code M3D-C1, with the purpose of realizing a better understanding of the existing experiment in which the n=3 MPs were applied to such high-β P plasmas attempting to control large amplitude type-I ELMs. Such high-β P plasmas obtained at the DIII-D tokamak feature an upper-biased double null configuration, a high edge safety factor q 95 ~6.4, and a stable internal transport barrier (ITB) leading to relatively high core pressures. Single-fluid simulations show that the plasma response to n=3 MPs, including both non-resonant/kinking and resonant components, is significantly weaker than that to n=1 or 2 MPs. To survey the impact of q 95 on plasma response to applied MPs, the SEGWAY (Self-consistent Equilibrium Generating Workflow for AnalYsis) module, developed in the OMFIT integrated modelling framework, is employed to generate a series of equilibria with a wide range of q 95 while other key parameters including the normalized beta, electron density at pedestal top, and plasma shape are kept fixed. Compared to the vacuum response, single-fluid M3D-C1 simulations predict a much more significant decrease of resonant plasma response to the applied n=3 MPs at the maximum penetration radii as q 95 increases. In contrast to single-fluid simulation results showing resonant penetration occurs only near the pedestal top where the E×B toroidal rotation frequency is zero, two-fluid simulations show two comparable resonant penetrations locating near the pedestal top and the ITB foot, where the perpendicular electron rotation frequency is zero. Such resonant field penetration near the ITB foot may be responsible for the observed formation of a staircase structure in both electron density and temperature profiles and thereby a considerable deterioration of global plasma performance when MPs are applied in high-β P plasmas. Motivated by this numerical work, we provide some ideas for the future research, with the purpose of realizing effective ELM control in such high-β P plasmas on the DIII-D and EAST devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Sulfur-doped graphene anchoring of ultrafine Au 25 nanoclusters for electrocatalysis

The biggest challenge of exploring the catalytic properties of under-coordinated nanoclusters is the issue of stability. We demonstrate herein that chemical dopants on sulfur-doped graphene (S-G) can be utilized to stabilize ultrafine (sub-2 nm) Au 25 (PET)18 clusters to enable stable nitrogen reduction reaction (NRR) without significant structural degradation. The Au 25 @S-G exhibits an ammonia yield rate of 27.5μgNH 3 ∙ mg Au -1 ∙ h -1 at -0.5 V with faradic efficiency of 2.3%. More importantly, the anchored clusters preserve ~ 80% NRR activity after four days of continuous operation, a significant improvement over the 15% remaining ammonia production rate for clusters loaded on undoped graphene tested under the same conditions. Isotope labeling experiments confirmed the ammonia was a direct reaction product of N 2 feeding gas instead of other chemical contaminations. Ex-situ X-ray photoelectron spectroscopy and X-ray absorption near-edge spectroscopy of post-reaction catalysts reveal that the sulfur dopant plays a critical role in stabilizing the chemical state and coordination environment of Au atoms in clusters. Further ReaxFF molecular dynamics (RMD) simulation confirmed the strong interaction between Au nanoclusters (NCs) and S-G. Furthermore, this substrate-anchoring process could serve as an effective strategy to study ultrafine nanoclusters’ electrocatalytic behavior while minimizing the destruction of the under-coordinated surface motif under harsh electrochemical reaction conditions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Experimental Investigation of Innovative Cooling Schemes on an Additively Manufactured Engine Scale Turbine Nozzle Guide Vane

This study includes the design, validation, and fabrication via direct metal laser sintering (DMLS) of a gas turbine nozzle guide vanes (NGV) that incorporates three innovative cooling schemes specifically enabled by additive manufacturing. The novel NGV design is the culmination of an extensive research and development effort over a period of 4 years that included low- and high-speed cascade testing coupled with unsteady computational fluid dynamics for numerous candidate innovative cooling architectures. The final vane design (SJ-vane) consists of sweeping jet (SJ) film cooling holes on the suction surface (SS), sweeping jet impingement holes at the leading edge and double-wall partial length triangular pin-fin with impinging jet at the trailing edge. For comparison purposes, a second DMLS enabled vane (777-vane) was designed and fabricated with prototypical cooling circuits to serve as a baseline. This vane consists of a shaped film cooling holes on the suction surface, circular impingement holes at the leading edge, and full-length cylindrical pin-fins at the trailing edge. Experiments with the two DMLS enabled vanes were performed at the Ohio State University Turbine Reacting Flow Rig (TuRFR) at engine-relevant temperature (1375 K) and Mach number conditions. Infrared (IR) thermography was utilized to measure the wall temperature of the pressure and suction surface at several coolant mass flowrates to estimate the overall cooling effectiveness (ϕ). Results showed improved cooling performance for the advanced cooling schemes (sweeping jet film cooling, impingement cooling, and triangular pin-fin cooling) compared with the baseline cooling schemes.

Engineering↗
DOE OSTI2026

Porous reaction-bonded silicon nitride: Size effects for pressureless nitriding of binder jet additively manufactured silicon

The direct nitridation of binder jet additively manufactured silicon to produce porous reaction-bonded silicon nitride was explored to determine the maximum thickness of the sample that could be converted to >99% silicon nitride. The maximum thickness that could be nitrided was investigated by nitriding cubes of increasing physical size on the millimeter scale. Highly porous samples with high conversion ( > 99%) to silicon nitride were achieved in cubes with 35 mm edge length. It was shown that the silicon nitride phase content changes with increasing sample size.

Aguirre, Trevor [ORNL] (ORCID:0000000281469630)↗
DOE OSTI2024

Hexagonal Lattices of HIV Capsid Proteins Explored by Simulations Based on a Thermodynamically Consistent Model

HIV capsid proteins (CAs) may self-assemble into a variety of shapes under in vivo and in vitro conditions. Here, we employed simulations based on a residue-level coarse-grained (CG) model with full conformational flexibility to investigate hexagonal lattices, which are the underlying structural pattern for CA aggregations. Facilitated by enhanced sampling simulations to rigorously calculate CA dimerization and polymerization affinities, we calibrated our model to reproduce the experimentally measured affinities. Here using the calibrated model, we performed unbiased simulations on several large systems consisting of 1512 CA subunits, allowing reversible binding and unbinding of the CAs in a thermodynamically consistent manner. In one simulation, a preassembled hexagonal CA sheet developed spontaneous curvatures reminiscent of those observed in experiments, and the edges of the sheet exhibited local curvatures larger than those of the interior. In other simulations starting with randomly distributed CAs at different concentrations, existing CA assemblies grew by binding free capsomeres to the edges and by merging with other assemblies. At high CA concentrations, rapid establishment of predominant aggregates was followed by much slower adjustments toward more regular hexagonal lattices, with increasing numbers of intact CA hexamers and pentamers being formed. Our approach of adapting a general CG model to specific systems by using experimental binding data represents a practical and effective strategy for simulating and elucidating intricate protein aggregations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Imaging moiré flat bands in three-dimensional reconstructed WSe 2 /WS 2 superlattices

Moiré superlattices in transition metal dichalcogenide (TMD) heterostructures can host novel correlated quantum phenomena due to the interplay of narrow moiré flat bands and strong, long-range Coulomb interactions. However, microscopic knowledge of the atomically reconstructed moiré superlattice and resulting flat bands is still lacking, which is critical for fundamental understanding and control of the correlated moiré phenomena. Here we quantitatively study the moiré flat bands in three-dimensional (3D) reconstructed WSe 2 /WS 2 moiré superlattices by comparing scanning tunnelling spectroscopy (STS) of high-quality exfoliated TMD heterostructure devices with ab initio simulations of TMD moiré superlattices. A strong 3D buckling reconstruction accompanied by large in-plane strain redistribution is identified in our WSe 2 /WS 2 moiré heterostructures. STS imaging demonstrates that this results in a remarkably narrow and highly localized K-point moiré flat band at the valence band edge of the heterostructure. A series of moiré flat bands are observed at different energies that exhibit varying degrees of localization. Our observations contradict previous simplified theoretical models but agree quantitatively with ab initio simulations that fully capture the 3D structural reconstruction. Furthermore, our results reveal that the strain redistribution and 3D buckling in TMD heterostructures dominate the effective moiré potential and the corresponding moiré flat bands at the Brillouin zone K points.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites are promising for environmentally stable optoelectronic device applications due to their attractive photophysical properties, including long charge carrier lifetime and partially suppressed non-radiative losses. However, the atomistic details of the structure–property relationship are severely limited, which substantially restricts the strategic materials designed for these layered halide perovskites (LHPs). Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to understand the effects of spacer cation functionalization on the ground and excited-state charge carrier dynamics in DJ phase LHPs. Our in-depth study reveals that the fluorination of spacer cations considerably restricts the thermal motions of LHPs at ambient conditions. The compact structure weakens the overall electron–phonon interactions and reduces the thermal fluctuations of the band edges in real-time. These dynamic modifications partially mitigate the non-radiative recombination, prolonging the lifetime of photogenerated charge carriers. The suppressed carrier loss mechanism strongly suggests that the fluorinated spacer cation-based LHPs would exhibit enhanced performance as optoelectronic materials. These systematic simulations of excited state carrier dynamics elaborate that chemically viable functionalization of the spacer cations is a robust approach to improve the photophysical properties of 2D halide perovskites strategically. These insights also guide us to propose a few potential strategies to design highly beneficial spacer cations of LHPs that can be introduced in next-generation optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of message passing-based graph convolutional networks for classifying cancer pathology reports

Abstract Background Applying graph convolutional networks (GCN) to the classification of free-form natural language texts leveraged by graph-of-words features (TextGCN) was studied and confirmed to be an effective means of describing complex natural language texts. However, the text classification models based on the TextGCN possess weaknesses in terms of memory consumption and model dissemination and distribution. In this paper, we present a fast message passing network (FastMPN), implementing a GCN with message passing architecture that provides versatility and flexibility by allowing trainable node embedding and edge weights, helping the GCN model find the better solution. We applied the FastMPN model to the task of clinical information extraction from cancer pathology reports, extracting the following six properties: main site, subsite, laterality, histology, behavior, and grade. Results We evaluated the clinical task performance of the FastMPN models in terms of micro- and macro-averaged F1 scores. A comparison was performed with the multi-task convolutional neural network (MT-CNN) model. Results show that the FastMPN model is equivalent to or better than the MT-CNN. Conclusions Our implementation revealed that our FastMPN model, which is based on the PyTorch platform, can train a large corpus (667,290 training samples) with 202,373 unique words in less than 3 minutes per epoch using one NVIDIA V100 hardware accelerator. Our experiments demonstrated that using this implementation, the clinical task performance scores of information extraction related to tumors from cancer pathology reports were highly competitive.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Synchrotron X-ray metrology of dopant distribution and oxidation state in high pressure CVD grown TM 2+ :ZnSe optical fibers

High pressure chemical vapor deposition (HPCVD) has shown to be a promising method for producing Cr 2+ :ZnSe and Fe 2+ :ZnSe mid-IR optical fiber lasers. The oxidation state of the dopants and their spatial homogeneity are critical for the characterization of effective fiber laser performance; however, this is challenging for small fiber cores and small doping concentrations. We demonstrate using synchrotron micro X-ray fluorescence (XRF) mapping to study the distribution of the dopants throughout the fiber cross-sections. Furthermore, we study the local chemical environment of these unique fiber structures using micro X-ray near edge absorption spectroscopy (XANES). Our study reveals that transition metal doped ZnSe deposited using HPCVD has nanoscale dopant aggregation although the material is chemically identical to the commercially produced diffusion doped laser crystals, as indicated by the presence +2 oxidation state of the dopants. This work demonstrates the power of synchrotron-based X-ray techniques for use as metrology tools for improving the performance of laser materials in fiber geometry.

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

Nanomagnet shape effects on magnetic reversal in artificial spin ice

We use micromagnetic simulations to study the influence of the shape of elongated nanomagnets that vary from rectangular to elliptical shapes in an artificial spin ice array. For weakly interacting ellipselike islands, the magnetic hysteresis loops align with the Stoner-Wohlfarth model, demonstrating nearly uniform magnetization at remanence and nearly coherent rotation. As expected, nonelliptical weakly interacting islands show deviations from the model due to the curling and pinning of the magnetization at the island edge. We find that increasing interisland coupling leads to an increasingly complex magnetic reversal process due to an interplay between internal and external degrees of freedom as the shape of the islands varies. Furthermore, our results open a roadmap for tailoring systems with desired magnetic properties by choosing the appropriate nanomagnet shape.

Artificial spin ice↗
DOE OSTI2020

Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1

The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Helium bubble size effects on the surface morphological response of plasma-facing tungsten

Abstract We report a simulation study on the effects of helium (He) bubble size on the morphological evolution and pattern formation on the surface of tungsten used as a plasma-facing component (PFC) in nuclear fusion devices. We have carried out a systematic investigation based on self-consistent dynamical simulations of surface morphological evolution according to an atomistically-informed, 3D continuum-scale model that captures well the relevant length and time scales of surface nanostructure formation in PFC tungsten. The model accounts for PFC surface diffusion, driven by the biaxial compressive stress originating from the over-pressurized He bubbles in the near-surface region of PFC tungsten as a result of He plasma exposure, combined with the formation of self-interstitial atoms in tungsten that diffuse toward the PFC surface and the flux of surface adatoms generated as a result of surface vacancy-adatom pair formation upon He implantation; this transport of surface adatoms contributes to the anisotropic growth of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. Our detailed analysis reveals that varying the average He bubble size plays an important role in the PFC surface growth kinetics as well as the resulting surface topography. Specifically, we find that an increase in the He bubble size leads to a deceleration in the growth rate of the tungsten nanotendrils that emanate from the PFC surface. We also find that the separation distance between the resulting surface features increases with increasing He bubble size, as well as over time. This coarsening effect is a thermally activated process resulting in an accurate description of the temperature dependence of the average surface feature separation by an Arrhenius relation.

36 MATERIALS SCIENCE↗