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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancement of vibrationally assisted energy transfer by proximity to exceptional points, probed by fluorescence-detected vibrational spectroscopy

Emulation of energy transfer processes in natural systems on quantum platforms can further our understanding of complex dynamics in nature. One notable example is the demonstration of vibrationally assisted energy transfer (VAET) on a trapped-ion quantum emulator, which offers insights for the energetics of light harvesting. In this work, we expand the study of VAET simulation with trapped ions to a non-Hermitian quantum system comprising a 𝒫⁢𝑇-symmetric chromophore dimer weakly coupled to a vibrational mode. We first characterize exceptional points (EPs) and non-Hermitian features of the excitation energy transfer processes in the absence of the vibration, finding a degenerate pair of second-order EPs. Exploring the non-Hermitian dynamics of the whole system including vibrations, we find that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near such a degenerate EP. Our calculations reveal a unique spectral feature accompanying the coalescing of eigenstates and eigenenergies that provides a unique approach to probe the degenerate EP by fluorescence-detected vibrational spectroscopy. Enhancement of the VAET process near the EP is found to be due to maximal favorability of phonon absorption at the degenerate EP, enabling multiple simultaneous excitations. Our work on improving VAET processes in non-Hermitian quantum systems paves the way for leveraging non-Hermiticity in quantum dynamics related to excitation energy transfer.

Non-Hermitian systems↗
DOE OSTI2025

Topologically Protected Flatness in Chiral Moiré Heterostructures

The observation of delicate correlated phases in twisted heterostructures of graphene and transition metal dichalcogenides suggests that moiré flat bands are intrinsically resilient against certain types of disorder. Here, we investigate the robustness of moiré flat bands in the chiral limit of the Bistritzer-MacDonald model—applicable to both platforms in certain limits—and demonstrate drastic differences between the first magic angle and higher magic angles in response to chiral symmetric disorder that arise, for instance, from lattice relaxation. We understand these differences using a hidden constant of motion that permits the decomposition of the non-Abelian gauge field induced by interlayer tunnelings into two decoupled Abelian ones. At all magic angles, the resulting effective magnetic field splits into an anomalous contribution and a fluctuating part. The anomalous field maps the moiré flat bands onto a zeroth Dirac Landau level, whose flatness withstands any chiral symmetric perturbation such as nonuniform magnetic fields due to a topological index theorem—thereby underscoring a topological mechanism for band flatness. Only the first magic angle can fully harness this topological protection due to its weak fluctuating magnetic field. In higher magic angles, the amplitude of fluctuations largely exceeds the anomalous contribution, which we find results in a physically meaningless chiral operator and an extremely large sensitivity to microscopic details and an exponential collapse of the single-particle gap. Through numerical simulations, we further study various types of disorder and identify the scattering processes that are enhanced or suppressed in the chiral limit. Interestingly, we find that the topological suppression of disorder broadening persists away from the chiral limit and is further accentuated by isolating a single sublattice polarized flat band in energy. Our analysis suggests the Berry curvature hot spot at the top of the K and K ′ valence band in the transition metal dichalcogenide monolayers is essential for the stability of its moiré flat bands and their correlated states. Published by the American Physical Society 2025

Crépel, Valentin (ORCID:0000000302403412)↗
DOE OSTI2023

Oscillatory Power Control and Consensus in Unbalanced Networks Using Grid Forming Inverters

In this paper, a state-space nonlinear control previously designed for balanced operation of grid-forming (GFM) inverters is extended to unbalanced operations. Unbalanced voltages and currents are analyzed, and their time-varying direct, quadrature, and zero components are parameterized in terms of six constant parameters. These parameters provide primary control design choices for not only an inverter’s terminal voltage but also its injections of both real and oscillatory power. It is shown that the proposed GFM control can precisely achieve a desired balanced terminal voltage under unbalanced loads. It is also shown that, by allowing the terminal voltage to be slightly unbalanced, oscillatory power can be adaptively minimized. Lastly, it is illustrated that oscillatory power can also be shared among multiple GFM inverters. Case studies and their simulations demonstrate that the proposed GFM control is effective in meeting the aforementioned objectives.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Multi-Agent Reinforcement Learning for Distribution System Critical Load Restoration

Grid resilience has become a critical topic recently because of the increasing occurrence of extreme events and the growing integration of intermittent renewable energy sources. To build a resilient distribution system, this paper develops a multiagent reinforcement learning-based (MARL) method to coordinate distribution energy resources (DERs) dispatch, load pickup, and network reconfiguration for load restoration after a system outage. With the help of two types of control agents, namely critical load restoration (CLR) and coordination (COR) agents, system loads can be restored efficiently, given available resources. The effectiveness and superiority of the proposed algorithm are demonstrated through simulations and comparative studies on a real distribution feeder in Western Colorado.

distribution system↗
DOE OSTI2022

Resilience Metrics for Building-Level Electrical Distribution Systems with Energy Storage

The energy system infrastructure that delivers power to a building's loads needs to be resilient to withstand and recover from extreme outages (e.g., grid faults that leave millions of people without power during severe weather events). Building-level electrical distribution systems (BEDSs) distribute power from a building's energy sources - including the grid, solar photovoltaic (PV) panels, and batteries - to its loads, including lighting, HVAC, and plug loads. BEDS with storage can provide resilience by distributing local electricity supply to critical loads during an outage. Quantitative metrics are needed to assess the resilience improvements associated with new BEDS and storage system technologies. In this paper, we apply an existing metric, the probability of outage survival curve (POSC), to BEDS with storage and propose novel metrics that improve upon POSC. Through a simulation-based case study, we demonstrate how these metrics are impacted by the BEDS design and how they can be used to design a resilient system.

buildings↗
DOE OSTI2022

Flux Creep in a Bi-2212 Rutherford Cable for Particle Accelerator Applications

Bi-2212 superconducting cables are being considered for use in the high field magnets needed for the next generation of particle accelerators. Magnetization in these cables and the decay of that magnetization lead to field error and field-error drift, respectively, which need to be compensated. To study this, a segment of the winding pack was extracted from a racetrack coil made from Bi-2212 Rutherford cable. Using a Hall probe measurement technique, we measured the response of the cable's magnetization and its magnetization decay to changes in the applied magnetic field. The effect of adjustments to the cycling of the magnetic field was studied, intended to simulate the preinjection cycles of an accelerator magnet. Three M vs. H loops were constructed by sweeping the magnetic field applied to the sample from 0 to 2.5 T, then to a preinjection field 'x' (where x = 0, 0.25, 0.75 T), and finally up to 1 T. The applied field was then held at 1 T for 1500 s, and the magnetization decay was measured. Finally, the decay was found to vary from 8% to 14% after 1500 s, depending on the preinjection field cycle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Distribution System State Estimation Using a Multiple Iteration Extended Kalman Filter Approach

To support the operation of modern distribution systems, operators require real-time visibility into system states. Due to a lack of measurements and unbalanced operation, the state estimation in distribution systems is challenging as compared to transmission systems. This paper proposes the utilization of a Multiple Iteration - Extended Kalman Filter based approach for the distribution system state estimation. This modified version of the baseline extended Kalman filter iterates over the update step multiple times thereby reducing the estimation error. The proposed algorithm along with the auxiliary algorithms such as bad data detection is integrated into a co-simulation environment. Case studies show that the proposed state estimation method can result in a lesser estimation error as compared to the baseline approach.

Bhatti, Bilal Ahmad↗
DOE OSTI2022

Quantitative Metrics for Grid Resilience Evaluation and Optimization

Power system resilience has become a critical topic in recent years because of the increasing trend of extreme events and the growing integration of intermittent renewable energy sources. To enhance grid resilience against high-impact, low-frequency events, two questions should be answered: how to quantify the resilience of a given grid and how to incorporate the quantification into power system planning, operation, and restoration. Here this paper develops a new set of quantitative metrics with clear physical interpretation to comprehensively evaluate power system resilience. Using microgrids as an example, an event-based corrective scheduling (ECS) model and an online model predictive control (OMPC) model are developed to integrate the proposed quantitative resilience metrics into power system optimization models for resilience enhancement. The ECS model employs extreme event data to investigate the optimal restoration solution and to help microgrid operators prepare to respond to similar events. The OMPC model provides online decision-making support for operators to handle ongoing outages in the most resilient fashion. The effectiveness and superiority of the proposed quantitative resilience metrics and the resilience enhancement models are demonstrated through simulations and comparative studies on an IEEE test feeder and a real distribution feeder in Southern California.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Automating Traffic Microsimulation from SYNCHRO UTDF to SUMO

Modern transportation research relies on seamlessly integrating traffic signal data with robust network representation and simulation tools. This study presents utdf2gmns, an open-source Python tool that automates conversion of the Universal Traffic Data Format, including network representation, signalized intersections, and turning volumes into the General Modeling Network Specification (GMNS) Standard. The resulting GMNS-compliant network can be converted for microsimulation in SUMO. By automatically extracting intersection control parameters and aligning them with GMNS conventions, utdf2gmns minimizes manual preprocessing and data loss. utdf2gmns also integrates with the Sigma-X engine to extract and visualize key traffic control metrics, such as phasing diagrams, turning volumes, volume-tocapacity ratios, and control delays. This streamlined workflow enables efficient scenario testing, accurate model building, and consistent data management. Validated through case studies, utdf2gmns reliably models complex urban corridors, promoting reproducibility and standardization. Documentation is available on GitHub and PyPI, supporting easy integration and community engagement.

Luo, Roy [ORNL] (ORCID:0009000312909983)↗
DOE OSTI2023

Field‐scale analysis of miscanthus production indicates climate change may increase the opportunity for water quality improvement in a key Iowa watershed

Abstract The Raccoon River Basin is the primary source for drinking water in Iowa's largest city and plays a major role in the Mississippi River Basin's high nutrient exports. Future climate change may have major impacts on the biological, physiological, and agronomic processes imposing a threat to ecosystem services. Efforts to reduce nitrogen (N) loads within this basin have included local litigation and the implementation of the Iowa Nutrient Reduction Strategy, which suggest incorporating bioenergy crops (i.e., miscanthus) within the current corn–soybean landscape to reach a 41% reduction in nitrate loads. This study focuses on simulating N export for historical and future land use scenarios by using an agroecosystem model (Agro‐IBIS) and a hydrology model (THMB) at the 500‐m resolution, similar to the scale of agricultural fields. Model simulations are driven by CMIP5 climate data for historical, mid‐century, and late‐century under the RCP 4.5 and 8.5 warming projections. Using recent crop profit analyses for the state of Iowa, profitability maps were generated and nitrogen leaching thresholds were used to determine where miscanthus should replace corn–soybean area to maximize reductions in N pollution. Our results show that miscanthus inclusion on low profit and high N leaching areas can result in a 4% reduction of N loss under current climate conditions and may reduce N loss by 21%–26% under future climate conditions, implying that water quality has the potential continue to improve under future climate conditions when strategically implemented conservation practices are included in future farm management plans.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An Experimental Investigation of Heat Transfer for Supercritical Carbon Dioxide Cooling in a Staggered Pin Fin Array

Pin fin geometry in the trailing edge as turbulators in tur-bine blades has been a subject thoroughly researched for the past several decades. To improve the efficiency of turbomachinery, higher turbine inlet temperatures are necessary, introducing the need for internal cooling channel features, such as pin fin arrays. These solutions are necessary to avoid material failure at higher operating conditions by enhancing the heat transfer of the blade. Over the past decade, a shift toward applying supercritical carbon dioxide or sCO2 cycles has shown increased potential compared to the industry standard air cycles. Promising higher cycle ef¬ficiency, smaller footprints, and zero greenhouse gas emissions, sCO2 has become an attractive alternative to well-established air cycles. This alternative cycle introduces the need to re-visit the heat transfer capabilities of internal cooling geometries within this novel operating fluid environment. The first objective of this paper is to experimentally demonstrate the heat transfer charac-teristics of sCO2 as the secondary internal cooling fluid environ¬ment through testing a pin fin array in a closed loop at 200 bar and 400 Celsius inlet conditions, which stands well within the supercritical region of sCO2. Secondly, the experimental process aims to validate numerical simulation methodology for studying sCO2 environments for internal cooling of turbine blades in a matching pin fin geometry.

Wardell, Ryan J↗
DOE OSTI2024

Performance and Emissions of an SI Engine Fueled With DME-Propane Blends

Dimethyl Ether (DME) is an alternative fuel that can be produced renewably and has the potential for lower CO and NOx emissions than conventional petroleum-based fuels. Blending DME with another gaseous fuel such as propane, which has a lower knock tendency than gasoline, can allow this fuel to be leveraged on SI engines. In this study, the use of DME-propane blends on a spark ignition (SI) engine was studied via computer simulations in order to understand the impact on engine performance and emissions and to identify the knock limitations of using such fuel blends. A 2L Hyundai SI engine was modeled in GT Power and the model was validated by comparing it with computational fluid dynamics (CFD) simulation results. Starting from pure propane, DME was added incrementally until knock was observed in the engine. Results indicate that it is feasible to run propane with DME percentages up to 35% before severe knock impacts were observed. The BTE was higher, but the BSFC also increased for DME-propane blends as compared to gasoline. Here, an increase in NOx emissions was detected along with a significant decrease in CO emissions. CO 2 emissions declined for propane as compared to gasoline but increased with the addition of DME.

alternative fuels↗
DOE OSTI2024

An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching

Classical molecular dynamics (MD) simulations of plasma-surface interactions were performed of physical sputtering and reactive ion etching (RIE), with predictions based on several force fields. In this paper, we focus mainly on SiO 2 but include some results for Si substrates as well. Here, we compare predictions from these MD simulations to experimental studies of SiO 2 physical sputtering (by Ar + ions), RIE of Si, and RIE of SiO 2 (both using F atoms and Ar + ions). MD results using different published force fields are compared to reported yields from published vacuum beam experiments. The near-surface depth profiles predicted using different force fields are compared. One motivation for the present study is to document the nature and magnitude of differences in the predictions for selected systems and conditions of practical interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Max-independent set and the quantum alternating operator ansatz

he maximum-independent set (MIS) problem of graph theory using the quantum alternating operator ansatz is studied. We perform simulations on the Rigetti Forest simulator for the square ring, K 2,3 , and K3,3 graphs and analyze the dependence of the algorithm on the depth of the circuit and initial states. The probability distribution of observation of the feasible states representing maximum-independent sets is observed to be asymmetric for the MIS problem, which is unlike the Max-Cut problem where the probability distribution of feasible states is symmetric. For asymmetric graphs, it is shown that the algorithm clearly favors the independent set with the larger number of elements even for finite circuit depth. Finally, we also compare the approximation ratios for the algorithm when we choose different initial states for the square ring graph and show that it is dependent on the choice of the initial state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Scalability Analysis of Quantum Models for Stress and Emotion Detection

Stress and emotion detection from high-dimensional physiological signals is a challenging task, particularly when aiming for accurate classification across diverse behavioral states. Quantum machine learning (QML) is promising for modeling such high-dimensional data, but scalability is limited by qubit resources and the exponential cost of classical statevector simulation. This work studies the scalability of quantum support vector machines (QSVMs) for binary stress detection and three-class emotion recognition (Negative/Neutral/Positive) under varying qubit counts and angle-encoding strategies. We also present a comparison study with one-feature-per-qubit (1:1) and two-features-per-qubit (2:1) mappings. Experiments are executed on HPC infrastructure using NVIDIA CUDA-Q to evaluate performance, variance, and class-dependent separability at higher-qubit setups. Results show that larger Hilbert spaces can improve peak accuracy but may increase instability. At the same time, dense 2:1 encoding yields more consistent stress detection performance. For emotion recognition, scaling improves discrimination for classes like Negative and Positive more than Neutral. We find that effective QML scaling is task-dependent and benefits more from encoding design than simply increasing qubit count.

Onim, Md. Saif Hassan [University of Tennessee, Kn↗
DOE OSTI2020

TEAL

TEAL is a financial performance calculator plugin for the RAVEN code, framework, resolving around the computation of Net Present Value and associated financial metrics. TEAL can make use of inflation rates, taxation, escalation factors, capital expenditure economy of scale scaling factors. The unique feature of TEAL is the capability to be linked with RAVEN external models and build corresponding cash flows using the variables computed by those external models. In addition to be able to use the capability to generate cash flows derived from complex physical models generated by RAVEN, another distinctive feature of TEAL is the capability to provide financial risk/probabilistic metrics that can empower RAVEN to perform optimization/analysis driven by financial risk augmentations. Optimization, robust optimization, parametric studies, large parallel simulations, sensitivity analysis, data mining, etc. are just some of the capabilities that can be leveraged.

Alfonsi, Andrea↗
DOE OSTI2022

fpikachu96/KRED-data

Exploiting nature’s catalysts for non-natural transformations that are inaccessible to chemocatalysis is highly desirable but challenging. On the one hand, the widespread nicotinamide-dependent oxidoreductases have not been utilized for single-electron-transfer-induced bimolecular cross-couplings; on the other, the addition of catalytic asymmetric radical conjugate to terminal alkenes remains a challenge owing to strong racemic background reaction and unselective termination of prochiral radical species. Here we report a chemomimetic biocatalysitic approach for construction of alpha-carbonyl stereocentres via an unnatural intermolecular conjugate addition of N-(acyloxy)phthalimides-derived radicals with acceptor-substituted terminal alkenes, by combination of visible-light excitation and nicotinamide-dependent ketoreductases (KREDs). Based on protein crystal structure, we engineered KREDs via a semi-rational mutagenesis strategy to improve reaction outcomes with a small and high-quality variants library. Mechanistic investigations combining wet experiments, crystallographic studies and computational simulations demonstrate that the repurposed biocatalyst can suppress racemic background reaction and unselected side reactions, yielding enantioselectivity that is challenging to achieve by chemocatalysis.

Huang, Xiaoqiang↗