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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Concept of a Quantum Edge Simulator: Edge Computing and Sensing in the Quantum Era

Sensors, enabling observations across vast spatial, spectral, and temporal scales, are major data generators for information technology (IT). Processing, storing, and communicating this ever-growing amount of data pose challenges for the current IT infrastructure. Edge computing—an emerging paradigm to overcome the shortcomings of cloud-based computing—could address these challenges. Furthermore, emerging technologies such as quantum computing, quantum sensing, and quantum communications have the potential to fill the performance gaps left by their classical counterparts. Here, we present the concept of an edge quantum computing (EQC) simulator—a platform for designing the next generation of edge computing applications. An EQC simulator is envisioned to integrate elements from both quantum technologies and edge computing to allow studies of quantum edge applications. The presented concept is motivated by the increasing demand for more sensitive and precise sensors that can operate faster at lower power consumption, generating both larger and denser datasets. These demands may be fulfilled with edge quantum sensor networks. Envisioning the EQC era, we present our view on how such a scenario may be amenable to quantification and design. Given the cost and complexity of quantum systems, constructing physical prototypes to explore design and optimization spaces is not sustainable, necessitating EQC infrastructure and component simulators to aid in co-design. We discuss what such a simulator may entail and possible use cases that invoke quantum computing at the edge integrated with new sensor infrastructures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Demonstration Trials of AI/ML Edge+Cloud Suite (CRADA Final Report)

PACE AI and LBNL partnered under this CRADA to test and evaluate the PACE5 edge node prototype, an AI/ML edge and cloud-based suite, at FLEXLAB.The objective of the test was to evaluate the PACE5 edge node prototype's ability to perform demand shed and take to dynamic price signals, and to demonstrate advanced fault detection and microgrid monitoring capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy

Understanding the solvation structure of transition metal ions is important due to its broad impact on the kinetics, stability, and reactivity in a variety of applications in geochemistry, biochemistry, energy storage, and environmental chemistry. Using water as the common ligand, we study the X-ray absorption pre-edge and near-edge spectra at the K-edge of a near-complete series of hydrated first-row transition metal ions with d-orbital occupancy ranging from d 2 to d 10 . Starting with optimized structures that were derived from an explicit solvation treatment at the density functional theory (DFT) level, we then compute the pre-edge X-ray absorption spectra at the metal ion K-edge at the time dependent density functional theory (TDDFT) and restricted active-space second-order perturbation theory (RASPT2) levels of theory. TDDFT calculations provide accurate results for spectra that are dominated by single excitations, while significant improvements were obtained with RASPT2 calculations that correctly distinguish between singly and doubly excited states, where relevant, with quantitative accuracy compared with experiment. We analyze and assign the dierent pre-edge features for each metal ion in order to reveal the impact of the variations in the d orbital occupancy on the rst-shell coordination environment. For completeness, we also report the lowest energy ligand-field d-d transitions for all the transition metal aqua ions considered in this study using complete active space second order perturbation theory (CASPT2).

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

Robustness of helical edge states under edge reconstruction

Abstract The helical edge states of time-reversal invariant two-dimensional topological insulators are protected against backscattering in idealized models. In more realistic scenarios with a shallow confining potential at the sample boundary, additional strongly interacting edge states may arise, that could interfere with the topological protection of edge conduction. We find that interaction effects within the reconstructed edges are well described by the Luttinger liquid model. While interactions between this Luttinger liquid and the helical edge states can in principle give rise to dynamical spin polarization and the breaking of time-reversal symmetry, we demonstrate that random spin-orbit coupling strongly suppresses such dynamical spin polarization, resulting in the persistence of near quantized edge conduction.

John, Niels↗
DOE OSTI2022

The Edge of Exploration: An Edge Storage and Computing Framework for Ambient Noise Seismic Interferometry Using Internet of Things Based Sensor Networks

Recent technological advances have reduced the complexity and cost of developing sensor networks for remote environmental monitoring. However, the challenges of acquiring, transmitting, storing, and processing remote environmental data remain significant. The transmission of large volumes of sensor data to a centralized location (i.e., the cloud) burdens network resources, introduces latency and jitter, and can ultimately impact user experience. Edge computing has emerged as a paradigm in which substantial storage and computing resources are located at the “edge” of the network. In this paper, we present an edge storage and computing framework leveraging commercially available components organized in a tiered architecture and arranged in a hub-and-spoke topology. The framework includes a popular distributed database to support the acquisition, transmission, storage, and processing of Internet-of-Things-based sensor network data in a field setting. We present details regarding the architecture, distributed database, embedded systems, and topology used to implement an edge-based solution. Lastly, a real-world case study (i.e., seismic) is presented that leverages the edge storage and computing framework to acquire, transmit, store, and process millions of samples of data per hour.

58 GEOSCIENCES↗
DOE OSTI2022

Integrated Experimental and Computational K-Edge X-ray Absorption Near-Edge Structure Analysis of Vanadium Catalysts

X-ray Absorption Near-Edge Structure (XANES) spectroscopy is a powerful tool to reveal key structural and electronic features of isolated catalytic sites, yet insights into molecular structure and more detailed orbital analysis through a combination of experimental and computed XANES analysis are necessary for accurate interpretation of the spectra, especially when significant heterogeneity exits among the catalytic sites. Herein, we present an integrated computational and experimental strategy to determine both primary and secondary bonding interactions within the XANES pre-edge region for organovanadium complexes, which was developed using a series of well-defined molecular vanadium complexes and then applied to the characterization of a supported organovanadium olefin hydrogenation catalyst. Time-dependent density functional theory is used to predict the energy of pre-edge XANES features for a series of vanadium complexes with a variety of oxidation states and local coordination environments. Further, a calibration scheme incorporating different density functionals and basis sets is established, resulting in an optimized scheme that accurately predicts pre-edge energies with a mean absolute error of 0.40 eV. Second-shell coordination (e.g., V---V) effects within XANES are identified through the analysis of the computed dominant orbital contributions for multi-vanadium complexes. Orbital analysis also provided confirmation that the vanadium-hydride formation combined with the heterogeneity of the catalytic active species in ole-fin hydrogenation caused the energy shift and broadening of the pre-edge peak after hydrogen treatment of the silica-supported organovanadium pre-catalyst. This work further elucidates computational XANES simulations and techniques potentially guiding characterization in surface organometallic chemistry.

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

Database of ab initio L-edge X-ray absorption near edge structure

Abstract The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.

42 ENGINEERING↗
DOE OSTI2024

QoS-aware edge AI placement and scheduling with multiple implementations in FaaS-based edge computing

Resource constraints on the computing continuum require that we make smart decisions for serving AI-based services at the network edge. AI-based services typically have multiple implementations (e.g., image classification implementations include SqueezeNet, DenseNet, and others) with varying trade-offs (e.g., latency and accuracy). The question then is how should AI-based services be placed across Function-as-a-Service (FaaS) based edge computing systems in order to maximize total Quality-of-Service (QoS). To address this question, we propose a problem that jointly aims to solve (i) edge AI service placement and (ii) request scheduling. These are done across two time-scales (one for placement and one for scheduling). Here we first cast the problem as an integer linear program. We then decompose the problem into separate placement and scheduling subproblems and prove that both are NP-hard. We then propose a novel placement algorithm that places services while considering device-to-device communication across edge clouds to offload requests to one another. Our results show that the proposed placement algorithm is able to outperform a state-of-the-art placement algorithm for AI-based services, and other baseline heuristics, with regard to maximizing total QoS. Additionally, we present a federated learning-based framework, FLIES, to predict the future incoming service requests and their QoS requirements. Our results also show that our FLIES algorithm is able to outperform a standard decentralized learning baseline for predicting incoming requests and show comparable predictive performance when compared to centralized training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The formation of an radial edge electric field due to finite ion orbit width effects is the possible root cause of the H-mode edge

Abstract Full orbit-following simulations of thermal ions show that finite ion-orbit width effects create charge separation near the last closed flux surface (LCFS) which generates a localized radial electric field. Experimentally, edge electric fields are observed in H-mode plasmas and they are necessary for the edge turbulence suppression via the E × B flow shear mechanism. Confined trapped (and to a lesser extent co-passing) ions near the plasma edge form a positive charge distribution outside the LCFS, while thermal electrons are tied more tightly to field lines owing to their small mass and are poorly confined outside the LCFS, hence charge neutrality is violated outside the LCFS. A large number of reported observations from spherical and conventional tokamaks support the results from the simulations although the simulations were not performed fully self consistently. The results suggest ways to lower the H-mode power threshold and optimize the H-mode plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Bridging Cloud and Edge Computing at NREL Using CONNECT: Cloud Optimized Networking for Next-Gen Edge Computing Technologies [Slides]

CONNECT is an innovative on-premise hardware and software solution that integrates edge and cloud computing infrastructure at NREL. Built on the AWS Greengrass middleware and leveraging the MQTT protocol, CONNECT enables real-time data streaming from IoT devices and gateways to both cloud and local services, empowering researchers to rapidly capture, analyze, and act upon edge-generated data while leveraging cloud capabilities. The platform addresses research infrastructure challenges by providing a pre-approved platform which is already configured with the correct networking and cybersecurity baselines thus eliminating procurement delays and enabling on-demand availability. CONNECT's hybrid architecture efficiently manages burstable workloads, allowing research teams to dynamically scale computational capacity, handle peak data loads, and reduce operational bottlenecks. Advanced capabilities include built-in GPU support for executing machine learning models which enables low-latency inference at the edge from models trained in the cloud. This architecture supports real-time analytics and filtering, providing a mechanism to allow only transmitting and processing high-value data. Cloud-based configuration management permits engineers to manage on-premise systems remotely, optimizing operational efficiency. By bridging edge and cloud computing, CONNECT provides NREL researchers with a flexible, scalable platform that accelerates scientific discovery while maintaining robust security and performance standards.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Breaking Radial Dipole Symmetry in Planar Macrocycles Modulates Edge‐to‐Edge Packing and Disrupts Cofacial Stacking

Dipolar interactions are ever-present in supramolecular architectures, though their impact is typically revealed by making dipoles stronger. While it is also possible to assess the role of dipoles by altering their orientations by using synthetic design, doing so without altering the molecular shape is not straightforward. We have now done this by flipping one triazole unit in a rigid macrocycle, tricarb. The macrocycle is composed of three carbazoles (2 Debye) and three triazoles (5 Debye) defining an array of dipoles aligned radially but organized alternately in and out. These dipoles are believed to dictate edge-to-edge tiling and face-to-face stacking. We modified our synthesis to prepare isosteric macrocycles with the orientation of one triazole dipole rotated 40°. The new dipole orientation guides edge-to-edge contacts to reorder the stability of two surface-bound 2D polymorphs. The impact on dipole-enhanced π stacking, however, was unexpected. Our stacking model identified an unchanged set of short-range (3.4 Å) anti-parallel dipole contacts. Despite this situation, the reduction in self-association was attributed to long-range (~6.4 Å) dipolar repulsions between π-stacked macrocycles. This work highlights our ability to control the build-up and symmetry of macrocyclic skeletons by synthetic design, and the work needed to further our understanding of how dipoles control self-assembly.

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

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗
DOE OSTI2023

Direct measurement of the electron turbulence-broadening edge transport barrier to facilitate core–edge integration in tokamak fusion plasmas

Abstract The integration of a high-performance core and a dissipative divertor, or the so-called ‘core–edge integration,’ has been widely identified as a critical gap in the design of future fusion reactors. In this letter, we report, for the first time, direct experimental evidence of electron turbulence at the DIII-D H-mode pedestal that correlates with the broadening of the pedestal and thus facilitates core–edge integration. In agreement with gyrokinetic simulations, this electron turbulence is enhanced by high η e ( η e = L n / L T e , where L n is the density scale length and L T e is the electron temperature scale length), which is due to a strong shift between the density and temperature pedestal profiles associated with a closed divertor. The modeled turbulence drives significant heat transport with a lower pressure gradient that may broaden the pedestal to a greater degree than the empirical and theoretically predicted pedestal width scalings. Such a wide pedestal, coupled with a closed divertor, enables us to achieve a good core–edge scenario that integrates a high-temperature low-collisionality pedestal (pedestal top temperature T e,ped > 0.8 keV and a pedestal top collisionality ν * ped < 1) under detached divertor conditions. This paves a new path toward solving the core–edge integration issue in future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Effects of edge-localized electron cyclotron current drive on edge-localized mode suppression by resonant magnetic perturbations in DIII-D

Abstract According to recent DIII-D experiments (Logan et al 2024 Nucl. Fusion 64 014003), injecting edge localized electron cyclotron current drive (ECCD) in the counter-plasma-current (counter- I p ) direction reduces the n = 3 resonant magnetic perturbation (RMP) current threshold for edge-localized mode (ELM) suppression, while co- I p ECCD during the suppressed ELM phase causes a back transition to ELMing. This paper presents nonlinear two-fluid simulations on the ECCD manipulation of edge magnetic islands induced by RMP using the TM1 code. In the presence of a magnetic island chain at the pedestal-top, co- I p ECCD is found to decrease the island width and restore the initially degraded pedestal pressure when its radial deposition location is close to the rational surface of the island. With a sufficiently strong co- I p ECCD current, the RMP-driven magnetic island can be healed, and the pedestal pressure fully recovers to its initial ELMing state. On the contrary, counter- I p ECCD is found to increase the island width and further reduce the pedestal pressure to levels significantly below the peeling-ballooning-mode limited height, leading to even stationary ELM suppression. These simulations align with the results from DIII-D experiments. However, when multiple magnetic island chains are present at the pedestal-top, the ECCD current experiences substantial broadening, and its effects on the island width and pedestal pressure become negligible. Further simulations reveal that counter- I p ECCD enhances RMP penetration by lowering the penetration threshold, with the degree of reduction proportional to the amplitude of ECCD current. For the ∼1 MW ECCD in DIII-D, the predicted decrease in the RMP penetration threshold for ELM suppression is approximately 20%, consistent with experimental observations. These simulations indicate that edge-localized ECCD can be used to either facilitate RMP-driven ELM suppression or optimize the confinement degradation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Demonstrating Distribution System Resiliency through Grid-Edge Microgrids, on a Multi-Site Networked Hardware-in-Loop Platform

With the increasing penetration of Distributed Energy Resources (DERs) at the grid-edge, power systems include more energy storage, remote switches, relays, voltage regulators, and other intelligent electronic devices (IED). Effective control of these grid-edge devices by using Advanced Distribution Management Systems (ADMS) can yield substantial improvements to the resiliency and power quality of distribution systems. In this paper, improvements to the resiliency of a distribution system are demonstrated using a multi-site evaluation environment consisting of a real-time Hardware-in-Loop (HIL) setup in which DERs and other IEDs are modeled; and an ADMS which monitors and is able to control the distribution system assets. The HIL model and the ADMS are located 2400 km away, with communication between the sites enabled by a data manager using Distributed Network Protocol 3 (DNP3), demonstrating the system's capabilities even over long distances. After a simulated transmission system failure in the HIL demonstration setup, DERs and other devices are operated to restore critical loads and node voltage profile (to within the 'nominal +/-5%' band) in the distribution system.

ADMS↗
DOE OSTI2024

Unveiling the Redox Noninnocence of Metallocorroles: Exploring K-Edge X-ray Absorption Near-Edge Spectroscopy with a Multiconfigurational Wave Function Approach

X-ray absorption near-edge spectroscopy (XANES) is an advanced technique for probing the local electronic structure of catalysts, effectively identifying the noninnocent nature of ligands in transition-metal complexes. Metallocorroles with noninnocent corrole rings exhibit unusual electronic structures that challenge traditional density functional theory (DFT) methods, necessitating more rigorous approaches to describe electron correlation accurately. We explored K-edge XANES spectra of Fe, Mn, and Co metallocorroles using TDDFT and wave function-based methods. This is the first investigation employing multireference methods, specifically RASSCF, RASPT2, and MC-PDFT, to analyze the redox noninnocent nature of metallocorroles reflected in their XANES spectra. We quantified the noninnocent character of the corrole and the oxidation states of the metals, capturing more than singly excited excitations responsible for the pre-edge peak. Our findings demonstrate the importance of these advanced computational techniques for accurately predicting XANES spectra, providing a reliable understanding of the electronic properties of such complexes. In conclusion, this study offers a new strategy for investigating ligand redox noninnocence via integrated experimental and computational XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Robust Avoidance of Edge-Localized Modes alongside Gradient Formation in the Negative Triangularity Tokamak Edge

In a series of high performance diverted discharges on DIII-D, we demonstrate that strong negative triangularity (NT) shaping robustly suppresses all edge-localized mode (ELM) activity over a wide range of plasma conditions: ⟨n⟩ = 0.1 − 1.5 × 1020 m−3, Paux = 0 − 15 MW and |Bt| = 1 − 2.2 T, corresponding to Ploss/PLH08 ∼ 8. The full dataset is consistent with the theoretical prediction that magnetic shear in the NT edge inhibits access to ELMing H-mode regimes; all experimental pressure profiles are found to be at or below the infinite-n ballooning stability limit. Our present dataset also features edge pressure gradients in strong NT that are closer to an H–mode than a typical L-mode plasma, supporting the consideration of NT for reactor design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗