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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

The mercury dihalides show a remarkable diversity in the structural preferences in their minimum energy structure types, spanning molecular to strongly bound ionic solids. A challenge in the development of density functional methods for extended systems is to arrive at strategies that serve equally well such a broad range of bonding modes or structural preferences. The chemical bonding and the stabilities of mercury dihalides and the general utility and reliability of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences in these metal dihalides is examined. Here, we show that, in contrast with the uncorrected generalized gradient approximation of the Perdew-Burke-Erzenhoff (PBE) exchange-correlation functional, qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX 2 systems for X = F, Cl, Br, and I. The possible existence of a low-temperature cotunnite polymorph for HgF 2 and PbF 2 is posited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

The Global Fire Atlas of Individual Fire Size, Duration, Speed and Direction

Natural and human-ignited fires affect all major biomes, altering ecosystem structure, biogeochemical cycles and atmospheric composition. Satellite observations provide global data on spatiotemporal patterns of biomass burning and evidence for the rapid changes in global fire activity in response to land management and climate. Satellite imagery also provides detailed information on the daily or sub-daily position of fires that can be used to understand the dynamics of individual fires. The Global Fire Atlas is a new global dataset that tracks the dynamics of individual fires to determine the timing and location of ignitions, fire size and duration, and daily expansion, fire line length, speed, and direction of spread. Here, we present the underlying methodology and Global Fire Atlas results for 2003–2016 derived from daily moderate-resolution (500 m) Collection 6 MCD64A1 burned-area data. The algorithm identified 13.3 million individual fires over the study period, and estimated fire perimeters were in good agreement with independent data for the continental United States. A small number of large fires dominated sparsely populated arid and boreal ecosystems, while burned area in agricultural and other human-dominated landscapes was driven by high ignition densities that resulted in numerous smaller fires. Long-duration fires in boreal regions and natural landscapes in the humid tropics suggest that fire season length exerts a strong control on fire size and total burned area in these areas. In arid ecosystems with low fuel densities, high fire spread rates resulted in large, short-duration fires that quickly consumed available fuels. Importantly, multiday fires contributed the majority of burned area in all biomass burning regions. A first analysis of the largest, longest and fastest fires that occurred around the world revealed coherent regional patterns of extreme fires driven by large-scale climate forcing. Global Fire Atlas data are publicly available through http://www.globalfiredata.org (last access: 9 August 2018) and https://doi.org/10.3334/ORNLDAAC/1642, and individual fire information and summary data products provide new information for benchmarking fire models within ecosystem and Earth system models, understanding vegetation–fire feedbacks, improving global emissions estimates, and characterizing the changing role of fire in the Earth system.

global fire atlas↗
DOE OSTI2022

Security Architecture for Microgrid Integration

The purpose of this document is to present cyber security risk considerations and mitigations for community microgrids. The mitigations discussed herein specifically focus on cyber security technical requirements for the De-centralized Autonomous Community Controller (DAC) as part of the SECURE project’s technology development effort. These requirements also consider the associated security implementation challenges involved with the decentralized characteristics of microgrids where upstream communications to utility security management functions are lost. These security recommendations and technical requirements may be used by microgrid implementers and technology vendors to specify the security design of the microgrid systems and their components.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2022

Mid-Pliocene El Niño/Southern Oscillation Suppressed By Pacific Intertropical Convergence Zone Shift

The El Niño/Southern Oscillation (ENSO), the dominant driver of year-to-year climate variability in the equatorial Pacific Ocean, impacts climate pattern across the globe. However, the response of the ENSO system to past and potential future temperature increases is not fully understood. Here we investigate ENSO variability in the warmer climate of the mid-Pliocene (~3.0–3.3 Ma), when surface temperatures were ~2–3 °C above modern values, in a large ensemble of climate models—the Pliocene Model Intercomparison Project. We show that the ensemble consistently suggests a weakening of ENSO variability, with a mean reduction of 25% (±16%). We further show that shifts in the equatorial Pacific mean state cannot fully explain these changes. Instead, ENSO was suppressed by a series of off-equatorial processes triggered by a northward displacement of the Pacific intertropical convergence zone: weakened convective feedback and intensified Southern Hemisphere circulation, which inhibit various processes that initiate ENSO. The connection between the climatological intertropical convergence zone position and ENSO we find in the past is expected to operate in our warming world with important ramifications for ENSO variability.

Atmospheric dynamics↗
DOE OSTI2025

Grid Resiliency with a 100% Renewable Microgrid

San Diego Gas & Electric Company (SDG&E) installed America’s first and largest utility-scale microgrid in Borrego Springs in 2013. The first generation Borrego Springs Microgrid utilized diesel generators to form and stabilize the microgrid island, with support from grid-scale batteries and local solar photovoltaic (PV) generation. In this project, SDG&E in partnership with National Renewable Energy Laboratory (NREL) demonstrated through modeling, simulation and utility field testing that blackstart and islanding of the microgrid can be led with 100% renewable, inverter based resources (IBRs), to help reduce community reliance on conventional generation resources. Through equipment upgrades, grid-forming island leader capability was transitioned to a battery IBR instead of the Borrego Springs Microgrid diesel generators. A new microgrid controller was integrated to the microgrid and programmed to control and manage multiple energy storage systems. Synchrophasor and other power quality data verified autonomous, high-speed response of the IBRs through blackstart, islanding, and load step testing. Results of project field evaluations provide distribution systems operators (DSO) with increased confidence that renewable, IBR can replace traditional generators to blackstart and island microgrids and rapidly establish stable island frequency with rapid changes in peak power demand. Importantly, the project validated the integration feasibility of a distributed energy resource management system (DERMS) controller that manages multiple grid-forming and grid-following IBRs, establishing a standard design interface to reduce the complexity of integrating new DERs in the future and supporting replication by the industry. As a result of learnings in this project, SDG&E has implemented the microgrid controller strategy at multiple other microgrid sites, thereby validating the replicability of the solution. Hardware-in-the-loop (HIL) simulations including power and controller HIL hardware — along with electromagnetic transient (EMT) simulations of Borrego Springs Microgrid —informed adjustments to inverter parameters and were important to characterize the performance of the IBRs in relevant operating conditions before deployment. The EMT and HIL simulations of islanding the entire community are important contributions in providing confidence in IBR performance prior to future islanding of the community in the field. High-fidelity EMT and/or HIL simulation of IBRs can de-risk field operations, and its relevance and importance as a tool is increasing as distribution grids and microgrids become more complex and dynamic with an increasing proportion of renewable generation, distributed energy storage, and two-way power and energy flows.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
DOE OSTI2024

Enabling DER visibility using a distributed dissemination network

The electrical grid is currently undergoing a series of rapid transformational changes that have resulted in the introduction of new actors and operational schemes that have fragmented the data and control planes. To help address the issue, this paper describes the implementation of a sensor-oriented, distributed data dissemination network that seeks to eliminate data silos. The implementation is based on the DGSS architecture previously described in [1]. The developed product seeks to facilitate the seamless integration of multi-operator, multi-origin, multi-domain sensor data by using a distributed systems approach. The proposed solution decouples the sensor’s data streams from the application-specific infrastructure and migrates them into a software-defined databus that can be configured to suit the end application’s demands. To further validate DGSS capabilities, a DER oriented use case has been developed.

Sensor Dissemination Networks, Enhanced DER visibi↗
DOE OSTI2022

Automated Experiment in 4D-STEM: Exploring Emergent Physics and Structural Behaviors

Automated experiments in 4D scanning transmission electron microscopy (STEM) are implemented for rapid discovery of local structures, symmetry-breaking distortions, and internal electric and magnetic fields in complex materials. Deep kernel learning enables active learning of the relationship between local structure and 4D-STEM-based descriptors. With this, efficient and “intelligent” probing of dissimilar structural elements to discover desired physical functionality is made possible. This approach allows effective navigation of the sample in an automated fashion guided by either a predetermined physical phenomenon, such as strongest electric field magnitude, or in an exploratory fashion. Therefore, we verify the approach first on preacquired 4D-STEM data and further implement it experimentally on an operational STEM. The experimental discovery workflow is demonstrated using graphene and subsequently extended toward a lesser-known layered 2D van der Waals material, MnPS 3 . This approach establishes a pathway for physics-driven automated 4D-STEM experiments that enable probing the physics of strongly correlated systems and quantum materials and devices, as well as exploration of beam-sensitive materials.

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

Exploring two-dimensional van der Waals heavy-fermion material: Data mining theoretical approach

Abstract The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can provide an additional degree of freedom to study quantum critical point (QCP), unconventional superconductivity, and emergent phenomena in vdW heterostructures. Here, we investigate 2D vdW heavy-fermion candidates through the database of experimentally known compounds based on dynamical mean-field theory calculation combined with density functional theory (DFT+DMFT). We have found that the Kondo resonance state of CeSiI does not change upon exfoliation and can be easily controlled by strain and surface doping. Our result indicates that CeSiI is an ideal 2D vdW heavy-fermion material and the quantum critical point can be identified by external perturbations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heterobilayer moiré magnets: Moiré skyrmions and commensurate-incommensurate transitions

In this work, we study untwisted heterobilayers of ferromagnetic and antiferromagnetic van der Waals materials, with in particular a Dzyaloshinskii-Moriya interaction in the ferromagnetic layer. A continuum low-energy field theory is utilized to study such systems. We develop a phase diagram as a function of the strength of interlayer exchange and Dzyaloshinskii-Moriya interactions, combining perturbative and strong coupling analyses with numerical simulations using Landau-Lifshitz-Gilbert equations. Various moiré-periodic commensurate phases are found, and the commensurate-incommensurate transition is discussed. Among the commensurate phases, we observe an interesting skyrmion lattice phase wherein each moiré unit-cell hosts one skyrmion.

2-dimensional systems↗
DOE OSTI2020

Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain

The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to promising future basic research and applications. Van der Waals bonded materials comprised of lower-dimensional building blocks have been shown to exhibit emergent properties when isolated in an atomically thin form. Here, we report the discovery of a transition metal chalcogenide in a heretofore unknown segmented linear chain form, where basic building blocks each consisting of two hafnium atoms and nine tellurium atoms (Hf 2 Te 9 ) are van der Waals bonded end-to-end. First-principle calculations based on density functional theory reveal striking crystal-symmetry-related features in the electronic structure of the segmented chain, including giant spin splitting and nontrivial topological phases of selected energy band states. In this work, atomic-resolution scanning transmission electron microscopy reveals single segmented Hf 2 Te 9 chains isolated within the hollow cores of carbon nanotubes, with a structure consistent with theoretical predictions. Van der Waals-bonded segmented linear chain transition metal chalcogenide materials could open up new opportunities in low-dimensional, gate-tunable, magnetic and topological crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Scalable Distributed Reachability Analysis for Cyber-Physical Networked Microgrids with Communication Latency

Due to the high penetration of power-electronic-interfaced distributed energy resources (DERs), a microgrid's inertia is significantly reduced, making it sensitive to cyberand physical operational changes. When multiple microgrids are interconnected to form networked microgrids for improving system's resilience, the changes of one microgrid can quickly escalate to the overall system. In cyber-physical networked microgrids, the communication latency varies a lot. To efficiently quantify the impact of the communication latency on the dynamics of networked microgrids, a scalable distributed reachability analysis approach is presented in this paper. Reachable sets are calculated for each microgrid and then composited for the overall system dynamics evaluation. Extensive tests in the full paper will demonstrate the influence of communication latency on system dynamics and validate reachable sets can bound a system's all dynamic trajectories subject to latency changes. The test results also offer an insight into designing and managing the communication network for enhancing the system's resilience.

Li, Yan↗
DOE OSTI2024

Generalized Analytical Estimation of Sensitivity Matrices in Unbalanced Distribution Networks

Fast and accurate estimation of sensitivity matrices is significant for the enhancement of distribution system modeling and automation. Analytical estimations have mainly focused on voltage magnitude sensitivity to active/reactive power injections for unbalanced networks with Wye-connected loads and neglecting DERs' smart inverter functionality. Hence, this paper enhances the scope of analytical estimation of sensitivity matrices for unbalanced networks with 1- Φ, 2- Φ, and 3- Φ Delta/Wye-connected loads, DERs with smart inverter functionality, and substation/line step-voltage regulators (SVR). A composite bus model comprising of DER, Delta- and Wye-connected load is proposed to represent a generic distribution bus, which can be simplified to load, PV, or voltage-controlled bus as required. Furthermore, the proposed matrix-based analytical method consolidates voltage magnitude and angle sensitivity to active/reactive power injection and tap-position of all SVRs into a single algorithm. Extensive case studies on IEEE and EPRI networks show the accuracy and wide scope of the proposed algorithm compared to the existing benchmark method.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Real-Time Testbed for Smart Grid Recloser Controller

The growing need for a low voltage recloser has become apparent due to the rise in requirements for a smart grid. This includes more detailed management of power flow forward (towards load) and backward (towards generation), source synchronization in real time, more indepth fault responses, and the use of green energy. The SEL-651R-2 relay is a device that can manage these needs, especially in fault response and synchronization, and is commonly used in systems called microgrids. Microgrids are distribution level systems that are able to operate separated from the main grid, are typically installed much closer to the load(s), and are fed by distributed energy resources (DERs), such as wind, solar or diesel generators. The SEL-651R-2 is normally used in the field with presets operative settings, but the Western Michigan University (WMU) Center for Interdisciplinary Research on Secure, Efficient and Sustainable Energy Technology (WMU InterEnergy Center) wished to test this device in its range of capabilities for microgrid application. A Hardware-In-the-Loop (HIL) testbed was implemented and used through the Real Time Digital Simulator (RTDS) using the RSCAD software to test the SEL-651R-2's use cases and functions. The testbed includes a microgrid with interconnection to a larger main grid, and the relay is meant to control the recloser at the point of common coupling (PCC) between the main grid and microgrid. The testbed shows how basic protections, reclosing, and synchronization checks function when handling faults that affect both the microgrid and the main grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Reactive Power Control Methods for Islanded Operation

As feeder-level microgrid controls begin to incorporate multiple GFM DER and voltage regulation equipment, island reactive power dispatch strategies can be improved. Although Volt-Var Optimization (VVO) control is typical in an Advanced Distribution Management System (ADMS), most microgrid controllers do not apply VVO during island operations. This report investigates reactive power control strategies for feeder-level microgrid operations. It also proposes evaluation metrics that can be applied to analyze the performance improvements of the new microgrid control strategy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Excitons in van der Waals magnetic materials

Two-dimensional magnetic semiconductors provide a unique platform where long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals and couple via intrinsic exchange interactions, optical excitations in these systems exhibit pronounced sensitivity to magnetic order. Recent experiments show unusually strong magneto-optical responses and direct exciton–magnon coupling, establishing new routes for controlling light–matter interactions with spin degrees of freedom. Here, this Review surveys key developments, focusing on representative material systems, experimental signatures, and theoretical frameworks used to describe these phenomena. We conclude with perspectives on how this rapidly evolving field could enable next-generation optoelectronic and quantum technologies leveraging the coupled dynamics of light, charge and spin.

36 MATERIALS SCIENCE↗