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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Site-Selective Real-Time Observation of Bimolecular Electron Transfer in a Photocatalytic System Using L-Edge X-Ray Absorption Spectroscopy

Here, time-resolved X-ray absorption spectroscopy has been utilized to monitor the bimolecular electron transfer in a photocatalytic water splitting system. This has been possible by uniting the local probe and element specific character of X-ray transitions with insights from high-level ab initio calculations. The specific target has been a heteroleptic [Ir III (ppy) 2 (bpy)] + photosensitizer, in combination with triethylamine as a sacrificial reductant and Fe 3 (CO) 12 as a water reduction catalyst. The relevant molecular transitions have been characterized via high-resolution Ir L-edge X-ray absorption spectroscopy on the picosecond time scale and restricted active space self-consistent field calculations. The presented methods and results will enhance our understanding of functionally relevant bimolecular electron transfer reactions and thus will pave the road to rational optimization of photocatalytic performance.

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

Modelling of edge plasma dynamics with active wall boundary conditions

A self-consistent 2D model is presented for transport in boundary plasma and plasma-facing material walls. Plasma dynamics in the domain is represented by a 2D collisional plasma fluid model in the edge-plasma code UEDGE, and transport of hydrogen and heat in the wall is represented by a system of reaction–diffusion equations in the 1D wall code FACE. To account for variation of parameters along the wall, in the coupled model multiple instances of the FACE code run in parallel. Here, the coupled model provides a tool for investigating a range of dynamic plasma–material interactions phenomena in 2D. For demonstration of its capability, one application of particular interest is the role of active wall in tokamak strike point sweeping proposed for mitigation of divertor heat loads. In the present study, the coupled calculations are applied to investigation of the impact of heat and hydrogen transport in the material wall on the divertor plasma and target heat load during sweeping of the target strike point for parameters of a high-power tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Degradation of Edge-Defined Film-Fed Silicon Glass–Glass Modules on Florida Rooftop After 22 Years

Thin silicon (< 100 μm) adoption can provide significantly lower cost. Kerfless technologies provide thin wafers while preventing material from being wasted. Understanding how this family of processing influences module reliability is important. A set of four edge-defined film-fed growth (EFG) silicon modules from a ten-module system in Florida is measured after 22 years of exposure. Power loss rates of 0.58–0.78% year -1 are measured for three modules, while a rate of 1.32% is measured for a module with severe delamination and corrosion. Short-circuit current degrades between 10.7% and 13.1% for all modules. Further, the losses are primarily optical and recombination based; however, series and shunt resistance effects play a non-negligible role. Pre-existing recombination losses exist but are exacerbated via degradation. Optical losses in short-circuit current are due in part to encapsulant yellowing. Electroluminescence (EL) images display the effects of processing on bulk quality by clearly showing lines of alternating brightness along the wafer length. To the authors’ knowledge, this is the first article displaying suns–V OC data, effective lifetime versus excess carrier density data, and module EL images for EFG silicon-based modules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Jay : A software framework for prototyping and evaluating offloading applications in hybrid edge clouds

Abstract We present Jay , a software framework for offloading applications in hybrid edge clouds. Jay provides an API, services, and tools that enable mobile application developers to implement, instrument, and evaluate offloading applications using configurable cloud topologies, offloading strategies, and job types. We start by presenting Jay 's job model and the concrete architecture of the framework. We then present the programming API with several examples of customization. Then, we turn to the description of the internal implementation of Jay instances and their components. Finally, we describe the Jay Workbench, a tool that allows the setup, execution, and reproduction of experiments with networks of hosts with different resource capabilities organized with specific topologies. The complete source code for the framework and workbench is provided in a GitHub repository.

Silva, Joaquim↗
DOE OSTI2022

Resilient Hierarchical Networked Control Systems: Secure Controls for Critical Locations and at Edge

Integration of information and communication technology (ICT) offers new opportunities in improving the management and operation of critical infrastructures such as power systems as it allows connection of different sensors and control components via a communication network, leading to the so-called networked control systems (NCS). However, the use of open and pervasive ICT such as the Internet or wireless communication technologies comes at a price of making NCS vulnerable to cyber intrusions/attacks which may cause physical damage. Here, this chapter presents control algorithms to ensure resilient and safe operation of NCS under unknown cyberattacks. Specifically, a variant of dynamic watermarking strategies is presented by embedding encoding/decoding components of chaotic signals into the NCS for secure control for critical locations where the measurement/control signals are transmitted to/from the control center via a communication network. In addition, resilient cooperative control algorithms are discussed to ensure safe operation at edge of the NCS which consists of a large number of distributed controllable devices. Several numerical examples are provided to illustrate the proposed control strategies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Machine-Learning Accelerated Studies of Materials with High Performance and Edge Computing

In the studies of materials, experimental measurements often serve as the reference to verify physics theory and modeling; while theory and modeling provide a fundamental understanding of the physics and principles behind. However, the interactions and cross validation between them have long been a challenge even to-date. Not only that inferring a physics model from experimental data is itself a difficult inverse problem, another major challenge is the orders-of-magnitude longer wall-clock time required to carry out high-fidelity computer modeling to match the timescale of experiments. We envisage that by combining high performance computing, data science, and edge computing technology, the current predicament can be alleviated, and a new paradigm of data-driven physics research will open up. For example, we can accelerate computer simulations by first performing the large-scale modeling on high performance computers and train a machine-learned surrogate model. This computationally inexpensive surrogate model can then be transferred to the computing units residing closely to the experimental facilities to perform high-fidelity simulations at a much higher throughout. The model will also be more amenable to analyzing and validating experimental observations in comparable time scales at a much lower computational cost. Further integration of these accelerated computer simulations with an outer machine learning loop can also inform and direct future experiments, while making the inverse problem of physics model inference more tractable. We will demonstrate a proof-of-concept by using a quantum Monte Carlo application, Dynamical Cluster Approximation (DCA++), to machine-learn a surrogate model and accelerate the study of quantum correlated materials.

Li, Ying Wai↗
DOE OSTI2026

Characterizing Turbulence at a Forest Edge: Comparing Sub-Filter Scale Turbulence Models in Simulations of Flow over a Canopy

In wildfires, atmospheric turbulence plays a major role in the transfer of turbulent kinetic energy. Understanding how turbulence feeds back into a dynamical system is important, down to the varying small scales of fuel structures (i.e. pine needles, grass). Large eddy simulations (LES) are a common way of numerically representing turbulence. The Smagorinsky model (1963) serves as one of the most studied sub-grid scale representations in LES. In this investigation, the Smagorinsky model was implemented in HIGRAD/FIRETEC, LANL’s coupled fire-atmosphere model. This study was motivated by the need to quantitatively investigate the vorticity budget equation in HIGRAD/FIRETEC. The Smagorinsky turbulent kinetic energy (TKE) was compared to FIRETEC’s 1.5-order TKE eddy-viscosity subgrid-scale model, known as the Linn turbulence model. This was done in simulations of flow over flat terrain with a homogeneous, cuboidal canopy in the center of the domain. Examinations of the modeled vertical TKE profile and turbulent statistics at the leading edge, and throughout the canopy, show that the Smagorinsky model provides comparable results to that of the original closure model posed in FIRETEC.

58 GEOSCIENCES↗
DOE OSTI2022

Recent Developments of Commercially Fabricated Horn Antenna-Coupled Transition-Edge Sensor Bolometer Detectors for Next-Generation Cosmic Microwave Background Polarimetry Experiments

Here we report on the successful fabrication of orthomode transducer-coupled transition-edge sensor (TES) bolometer arrays for cosmic microwave background (CMB) polarimetry experiments with the superconductor electronics fabrication facility at SEEQC Inc. Commercial microfabrication foundry could provide increase in detector fabrication throughput for a next-generation CMB experiment, CMB-S4, that would deploy approximately one order of magnitude more detectors than current CMB experiments. We also developed TES bolometers with two TESs in series that have two different superconducting temperatures (Tc) using a superconducting proximity effect between niobium (Nb) and aluminum-manganese (AlMn) alloy. We will discuss the motivation, design considerations, fabrication processes, test results, and how industrial detector fabrication could be a path to fabricate hundreds of detector wafers for future CMB polarimetry experiments and other experiments that require TESs and superconducting RF circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Signatures of Thermal and Electrical Crosstalk in a Microwave Multiplexed Hard X-ray Transition Edge Sensor Array

We investigate the crosstalk between Transition-Edge Sensor (TES) pixels in a 24-pixel hard X-ray spectrometer array fabricated at the Advanced Photon Source, Argonne National Laboratory. Analysis shows thermal cross talk, possibly associated with insufficient thermalization, and rare but larger in magnitude electrical crosstalk between specific perpetrator-victim pixel combinations, potentially due to defects in the bias wiring or microwave multiplexing circuit. We use a method based on group-triggering and averaging to isolate the crosstalk response despite only having access to X-ray photon illumination uniform across the entire array. This allows us to identify thermal and electrical crosstalk between pixel pairs in repeated measurements to the level of 1 part in 1000 or better. In the array under study, the magnitude of observed crosstalk is small but comparable to the resolving power of this pixel design (E/Delta E similar to\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$E/\Delta {}E \sim$$\end{document} 1000 at 20 keV) and so potentially responsible for a degradation in energy resolution of the array at high incident photon rates. Having proven the methods to identify and quantify crosstalk in our setup, we can now consider mitigations.

Triamkitsawat, Panthita↗
DOE OSTI2024

Advanced Energy Scale Correction Techniques for the X-ray Transition Edge Sensors of the Athena mission

The X-ray Integral Field Unit (X-IFU) onboard the future European X-ray telescope Athena will be the first space instrument carrying an array of more than a thousand transition edge sensors. One of the key challenges of the X-IFU is the measurement of narrow X-ray atomic lines to determine velocity shifts at an unprecedented level of accuracy. For this reason, the energy scale of the instrument needs to be known with extreme accuracy, of 0.4 eV (1σ) up to 7 keV. The energy scale will be measured on the ground through a dedicated calibration campaign using fiducial X-ray sources. Though calibrated, the energy scale is extremely sensitive to the environmental conditions around the TES array, and drifts in the readout chain electronics. Uncorrected, the energy scale can naturally drift up to hundreds of eVs. Changes of the TES gain will be monitored via onboard X-ray calibration sources, and the energy scale will be corrected either per pixel, or within a small groups of pixels. Although simulations show that a 0.4 eV level can be achieved, the very high accuracy required by the X-IFU calls for experimental validation. A dedicated measurement campaign has been performed by NASA Goddard Space Flight Center to characterize the energy scale of a prototype kilo-pixel array of X-IFU-representative TESs. The analysis of the data demonstrated the ability to correct for various drifts using two fiducial lines to track the temporal gain variation. In this paper, we propose to extend this study on the same data set by investigating multi-parameter correction techniques based on both the pulse-height of the fiducial line and the prepulse baseline level, using the knowledge of the TES energy scale at reference temperature/magnetic field set points acquired on the ground. Investigations on the co-adding of pixels to perform a joint correction over pools of pixels is also explored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Understanding the Phase of Responsivity and Noise Sources in Frequency-Domain Multiplexed Readout of Transition Edge Sensor Bolometers

Abstract Cosmic microwave background (CMB) experiments have deployed focal planes with $$\mathcal {O}(10^{4})$$ O ( 10 4 ) transition edge sensor (TES) bolometers cooled to sub-Kelvin temperatures by multiplexing the readout of many TES channels onto a single pair of wires. Digital Frequency-domain Multiplexing (DfMux) is a multiplexing technique used in many CMB polarization experiments, such as the Simons Array, SPT-3 G, and EBEX. The DfMux system studied here uses LC filters with resonant frequencies ranging from 1.5 to 4.5 MHz connected to an array of TESs. Each detector has an amplitude-modulated carrier tone at the resonant frequency of its accompanying LC resonator. The signal is recovered via quadrature demodulation where the in-phase (I) component of the demodulated current is in phase with the complex admittance of the circuit and the quadrature (Q) component is orthogonal to I. Observed excess current noise in the Q component is consistent with fluctuations in the resonant frequency. This noise has been shown to be non-orthogonal to the phase of the detector’s responsivity. We present a detailed analysis of the phase of responsivity of the TES and noise sources in our DfMux readout system. Further, we investigate how modifications to the TES operating resistance and bias frequency can affect the phase of noise relative to the phase of the detector responsivity, using data from Simons Array to evaluate our predictions. We find that both the phase of responsivity and phase of noise are functions of the two tuning parameters, which can be purposefully selected to maximize signal-to-noise (SNR) ratio.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Comparative studies of cross-phase dynamics in turbulent momentum flux and particle flux at the tokamak edge

Turbulent transport events, including turbulent transport flux of momentum (i.e., turbulent momentum flux or Reynolds stress) and turbulent transport flux of particle (i.e., turbulent particle flux), have important effects on the confinement performance of magnetic confinement fusion devices. Poloidal Reynolds stress is the ensemble average of the product of radial velocity fluctuations and poloidal velocity fluctuations, i.e., $\langle {\widetilde{v}}_{r}{\widetilde{v}}_{\theta }\rangle$. Turbulent particle flux is the ensemble average of the product of radial velocity fluctuations and density fluctuations, i.e., $\langle \widetilde{n}{\widetilde{v}}_{r}\rangle$. Changes in either amplitude of fluctuations or cross phase between fluctuations can cause changes in turbulent transport. In this paper, cross-phase dynamics in the Reynolds stress and turbulent particle flux at the tokamak edge are studied in detail. Reynolds stress and turbulent particle flux are, respectively, written as the product of fluctuation amplitudes and an average cross-phase factor. The mathematical expressions of the average cross-phase factors are derived. The average cross-phase factors and the power spectra of cross phase are obtained using experimental measurement data. It is found that the cross-phase dynamics in Reynolds stress and particle flux are very different. Reynolds stress is found to be more sensitive to cross phase than particle flux is. In the strong $E\times B$ shear layer, spatial slips of cross phase lead to the obvious radial gradient of Reynolds stress. In the no/weak $E\times B$ shear region, the cross phase in Reynolds stress tends to lock. Here, phase locking refers to that the power spectra of phase tend to distribute around a fixed phase which does not change with radial position, while phase slip means that the power spectra of cross phase tend to distribute around a phase that varies with radial position. Phase slip or locking mainly describes the central phase weighted by the power spectra, while the phase scattering mainly describes the dispersion of the power spectrum distribution of the phase. The increased scattering of cross phase, which indicates the power spectra distribution of the phase is more dispersed, contributes to the decreased Reynolds stress for higher collisionality. The cross phase in particle flux tends to lock in both strong and no/weak shear regions. The degree of scattering of cross phase in the particle flux does not change obviously as collisionality increases. For higher collisionality, it is the increased density fluctuation amplitude rather than cross-phase dynamics that leads to the increased particle flux. The underlying physical mechanism that causes Reynolds stress and particle flux to exhibit different phase dynamics is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Recent Advances in X-ray Absorption Near Edge Structure (XANES) Simulation for Catalysis: Theories and Applications

X-ray absorption spectroscopy (XAS) is a powerful spectroscopic technique for characterizing catalytic active sites. In particular, X-ray Absorption Near Edge Structure (XANES) provides insights into the oxidation state and local coordination environment of the absorbing atom, shedding light on the catalytic structure. Computational XANES simulations provide one-on-one correspondence between the molecular structure and their corresponding spectra, making them an effective approach for interpreting experimental XANES features. This work outlines various theories used to simulate XANES spectra and highlights recent advancements in computational XANES applications for homogeneous, heterogeneous, and single-atom catalysts focusing on identifying the active site structures, the site heterogeneity, and the dynamic evolution of catalysts.

Xu, Jiayi↗
DOE OSTI2022

Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy

Segregation of alloying elements to a prismatic dislocation loop under irradiation is an important phenomenon in understanding the role of loops in radiation effects in alloys. In this work, various segregation sequences of Cr and Al atoms to a $\langle$100$\rangle$ and a 1/2 $\langle$111$\rangle$ prismatic dislocation loop in a Fe-Cr-Al alloy are explored using molecular dynamics method and ab initio energy calculation. Here, the results reveal that Cr can readily segregate to the loops while Al atoms cannot by themselves, but the segregated Cr atoms are able to promote Al segregation at the loops, defined as a coupled segregation of Cr and Al. After interacting with Cr and Al, a previously mobile 1/2 $\langle$111$\rangle$ loop becomes sessile. Al segregation through the coupled segregation process can further affect the pinning behavior of a dislocation loop to an edge dislocation motion. By varying the Al fraction in the segregated solutes, a nonlinear dependence of the pinning effect on dislocation motion is determined. At lower fractions, the pinning strength increases with the increasing Al fraction until Al fraction reaches a critical value of about 19%, above which the pinning strength decreases with further increase of Al fraction. All these results suggest that, in addition to the effect of Al on the surface resistance to oxidation, Al effect on the dislocation loop behavior is important to optimize the composition of Fe-Cr-Al alloys for their applications in accident tolerant fuel concepts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing basal planes and edge sites in polygranular nuclear graphite by gas adsorption: Estimation of active surface area

Polygranular nuclear graphite, manufactured at 2800–3000 °C from a carbonized filler and binder mix, has high graphitization degree, crystalline structure close to perfect graphite, and about 20% porosity. The pore surfaces expose large regions of rough, defective prismatic edges of graphite crystallites which are the locus of graphite materials surface sites active for oxidation, chemisorption, and electron transfer. However, we show that high-resolution N 2 and Kr first monolayer adsorption on polygranular graphite (P/P 0 < 0.015) occurs in many ways like adsorption on graphitized carbon blacks. This proves the presence of energetically homogeneous basal planes domains in graphite porosity, which was not fully acknowledged before. Using classical analysis methods (Langmuir, Hill-de Boer, adsorption potential distribution) we quantity the basal plane area (BPA) of several polygranular graphite types and correlate it with their microstructure. Finally, we propose that gas adsorption is uniquely positioned to reliably estimate the active surface area of graphite by subtracting BPA from the BET total surface area. Direct estimation based on adsorption is preferable to indirect calculations based on microstructural information.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanistic study of direct coupling of CO 2 and C 2 H 4 over atomically dispersed metal at graphene edges

Direct coupling of CO 2 and ethylene (hereinafter DCCE) to acrylic acid is valuable for valorizing CO 2 to manufacture acrylate-derived products. However, previous studies in DCCE have been limited on molecular catalysts with challenges in improving catalytic performance. In this work, we employed density functional theory calculations and ab initio molecular dynamics simulations to investigate the heterogeneous catalysis of DCCE over atomically dispersed metal centers at nitrogen-doped zigzag edge of graphene. Based on competitive adsorption and structural stability, Mo, Cr, V, Ru, and Ni active sites are chosen to explore the reaction kinetics. Here, we find that the activation barriers are determined by the charge redistribution at transition states, which explains the trend of activity for the C-C coupling and the hydrogen transfer, two key steps in DCCE. Furthermore, we show that the intramolecular hydrogen transfer (rate-limiting step) is hindered due to the lack of local coordinate at the active sites. We thus propose to use co-adsorbed water as a “proton-exchanger” following a water-assisted route, and show that the activation barriers are reduced over all metal centers. Particularly, water promotes the hydrogen transfer over metals with strong CO 2 -ethylene co-activation and facile C-C coupling kinetics, which could be considered promising for DCCE. In both mechanisms, the stability of metallactone intermediate can be used to predict the catalytic activity. It is anticipated that the insights from this work can provide guidelines for mimicking well-defined multifunctional active sites in molecular catalysts to design heterogeneous catalysts for such C-C coupling, which advances catalytic utilization of CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase-field modeling of the interactions between an edge dislocation and an array of obstacles

Obstacles, such as voids and precipitates, are prevalent in crystalline materials. They strengthen crystals by serving as barriers to dislocation glide. Here in this work, we develop a phase-field dislocation dynamics (PFDD) technique for investigating the interactions between dislocations and second-phase obstacles, which can be either voids or precipitates. The PFDD technique is constructed to account for elastic heterogeneity, elastic anisotropy, dissociation of the dislocation, and dislocation transmission across bicrystalline interfaces. Within the framework, we present a model for “pseudo-voids”, which are voids shearable by dislocations, in contrast to unphysical, unshearable voids in conventional phase-field dislocation formulations. We employ the PFDD technique to investigate the in-plane interactions between an edge dislocation and an array of nano-scale obstacles with different spacings. In this application, the interactions take place in glide planes of either a face-centered cubic (FCC) Cu or a body-centered cubic (BCC) Nb matrix, while the precipitates have a Cu 1-x Nb x composition, with x varying from 0.1 to 0.9. Our atomistic simulations find that the alloy precipitates can have an FCC, an amorphous, or a BCC phase, depending on the compositional ratio between Cu and Nb, i.e., value of x. Among all types of obstacles, the critical stresses for dislocation bypass are the highest for unshearable amorphous precipitates, followed by shearable crystalline precipitates, and then the pseudo-voids.

42 ENGINEERING↗
DOE OSTI2023

The globus compute dataset: An open function-as-a-service dataset from the edge to the cloud

Here we present a unique function-as-a-service (FaaS) dataset capturing the use of the Globus Compute (previously funcX) platform. Globus Compute implements a federated model via which users may deploy endpoints on arbitrary remote computers, from the edge to high performance computing (HPC) cluster, and they may then invoke Python functions on those endpoints via a reliable cloud -hosted service. The dataset covers 31 weeks and includes 2121472 task submissions from 252 users executed on 580 remote computing endpoints. It includes 277386 registered functions. We describe the dataset and various observations, some that are similar to other FaaS datasets, for example, that 74% of tasks run for less than 1 s, and some that are unique to Globus Compute, for example, that endpoints are used in different ways and that the majority of functions are related to scientific computing and machine learning. To the best of our knowledge, this dataset represents the first federated FaaS dataset that includes user workloads, distributed computing endpoints, and analysis of registered function bodies. We expect the dataset to be useful for researching FaaS architectures, workload modeling, container warming, and other distributed computing architectures.

97 MATHEMATICS AND COMPUTING↗