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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Reduced‐Order Probabilistic Emulation of Physics‐Based Ring Current Models: Application to RAM‐SCB Particle Flux

Abstract In this work, we address the computational challenge of large‐scale physics‐based simulation models for the ring current. Reduced computational cost allows for significantly faster than real‐time forecasting, enhancing our ability to predict and respond to dynamic changes in the ring current, valuable for space weather monitoring and mitigation efforts. Additionally, it can also be used for a comprehensive investigation of the system. Thus, we aim to create an emulator for the Ring current‐Atmosphere interactions Model with Self‐Consistent magnetic field (RAM‐SCB) particle flux that not only improves efficiency but also facilitates forecasting with reliable estimates of prediction uncertainties. The probabilistic emulator is built upon the methodology developed by Licata and Mehta (2023), https://doi.org/10.1029/2022sw003345 . A novel discrete sampling is used to identify 30 simulation periods over 20 years of solar and geomagnetic activity. Focusing on a subset of particle flux, we use Principal Component Analysis for dimensionality reduction and Long Short‐Term Memory (LSTM) neural networks to perform dynamic modeling. Hyperparameter space was explored extensively resulting in about 5% median symmetric accuracy across all data sets for one‐step dynamic prediction. Using a hierarchical ensemble of LSTMs, we have developed a reduced‐order probabilistic emulator (ROPE) tailored for time‐series forecasting of particle flux in the ring current. This ROPE offers accurate predictions of omnidirectional flux at a single energy with no pitch angle information, providing robust predictions on the test set with an error score below 11% and calibration scores under 8% with bias under 2% providing a significant speed up as compared to the full RAM‐SCB run.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Accurate segmentation of localized corrosion in structural alloys via deep learning

This study presents a deep learning-based approach for the automated segmentation of corrosion damage in scanning electron microscopy (SEM) images. The proposed method enables rapid and accurate segmentation of corrosion features in these SEM images, making it highly suitable for real-time applications such as automated microscopy. Specifically, a dedicated corrosion segmentation database tailored for this task is constructed. The newly constructed dataset, alongside data from two public databases, are employed to jointly train a deep learning-based model modified with a texture refinement module. Compared to the same model without the texture refinement module, the refined model substantially enhances the efficacy and efficiency of corrosion segmentation. Furthermore, the methodology developed here is extendable to segmentation tasks for other materials with similar resolution, texture, and contrast characteristics, thereby paving the way for accelerated and automated analysis in corrosion science and beyond.

Artificial Intelligence↗
DOE OSTI2022

Molecular dynamics on quantum annealers

Abstract In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. The results obtained using the D-Wave 2000Q quantum annealer are all consistent and quickly converge to the analytical reference solution. Several alternative strategies for such calculations are explored and it was found that the most accurate results and the best efficiency are obtained by combining the quantum annealer with classical post-processing (greedy algorithm). Importantly, the QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Gauging aromatic conjugation and charge delocalization in the aryl silanes Ph n SiH 4– n ( n = 0–4), with silicon K-edge XAS and TDDFT

In this work, Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH 4– n ( n = 0–4). Adding aryl groups to SiH 4 splits the Si–H σ-antibonding orbitals into new orbitals with Si–Ph π-bonding (π b ) and π-antibonding (π*) character. Greater aryl substitution is reflected by increasingly intense Si 1s → πb and Si 1s → π* transitions, and weaker transitions into the Si–H and Si–C σ* orbitals. These observations are consistent with known trends in the hydride donor ability of aryl silanes, which is driven in part by the composition of the LUMOs and the accessibility of pathways for electron delocalization through aromatic conjugation. Methodology developed for liquid-phase Si K-edge XAS measurements on PhSiH 3 and Ph 2 SiH 2 will enable dynamic studies of chemical transformations involving siliconcontaining catalysts, intermediates, and substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantitative probing of the fast particle motion during the solidification of battery electrodes

Synchrotron x-ray tomography represents one of the most powerful imaging techniques that can visualize the three-dimensional microstructural complexity with a high spatial resolution. To date, however, the temporal resolution of this technique has been handicapped by the intrinsic limitations in the data acquisition speed and the lack of a suitable data processing method. The present study aims to fundamentally resolve this challenge by implementing a data analysis method that is based on differentiating discrete tomography reconstruction from a continuous scan reconstruction. With this methodological development, we capture and quantify the particle motion during the solidification of battery electrodes and reveal the statistics of the dynamically evolving motion in the drying process, which has been challenging to resolve. We discover that the particle motion exhibits a strong dependence on its geometric location within a drying electrode. Our results also imply that the final electrode quality can be controlled by balancing the solvent evaporation rate and the particle mobility in the region close to the drying surface.

25 ENERGY STORAGE↗
DOE OSTI2020

Influence of tungsten doping on nonradiative electron–hole recombination in monolayer MoSe 2 with Se vacancies

Two-dimensional transition metal dichalcogenides (TMDs) are receiving significant attention due to their excellent electronic and optoelectronic properties. The material quality is greatly affected by defects that are inevitably generated during material synthesis. Focusing on chalcogenide vacancies, which constitute the most common defect, we use the state-of-the-art simulation methodology developed in our group to demonstrate that W doping of MoSe 2 with Se vacancies reduces charge carrier losses by two mechanisms. First, W doping makes the formation of double Se vacancies unfavorable, while it is favorable in undoped MoSe 2 . Second, if a Se vacancy is present, the charge carrier lifetimes are extended in the W-doped MoSe 2 . Combining ab initio real-time time-dependent density functional theory with nonadiabatic molecular dynamics, the simulations show that the nonradiative carrier losses in the presence of Se vacancies proceed by sub-10 ps electron trapping and relaxation down the manifold of trap states, followed by a 100 ps recombination of trapped electrons with free holes. The electron–vibrational energy exchange is driven by both in-plane and out-of-plane vibrational motions of the MoSe 2 layer. Additionally, the atomistic studies advance our understanding of the influence of defects on charge carrier properties in TMDs and guide improvements of material quality and development of TMD applications.

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

Bulk dissipation in the quantum anomalous Hall effect

Even at the lowest accessible temperatures, measurements of the quantum anomalous Hall (QAH) effect have indicated the presence of parasitic dissipative conduction channels. There is no consensus whether parasitic conduction is related to processes in the bulk or along the edges. Here, we approach this problem by comparing transport measurements of Hall bar and Corbino geometry devices fabricated from Cr-doped (BiSb) 2 Te 3 . We identify bulk conduction as the dominant source of dissipation at all values of temperature and in-plane electric field. Furthermore, we observe identical breakdown phenomenology in both geometries, indicating that breakdown of the QAH phase is a bulk process. The methodology developed in this study could be used to identify dissipative conduction mechanisms in new QAH materials, ultimately guiding material development towards realization of the QAH effect at higher temperatures

36 MATERIALS SCIENCE↗
DOE OSTI2022

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond

We introduce an extension to the PySCF package, which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.

Chemistry↗
DOE OSTI2025

Spatial description of dislocation nucleation in the shock response of single-crystal aluminum

Nonequilibrium molecular dynamics simulations of shock loaded single-crystal Al in the $\langle$100$\rangle$, $\langle$110$\rangle$, $\langle$111$\rangle$, and $\langle$123$\rangle$ orientations are conducted to study elastic and plastic shockwave formation and details associated with dislocation activity. A computer vision-based approach is implemented to capture the presence of dislocations and describe their spatial characteristics in the zone of nucleation behind the propagating shockwave. The methodology developed relies on the sequences of images extracted during shock loading that show dislocation activity within a cross section of the sample. Results reveal that the spacing between activated slip systems is orientation dependent and exhibits a modest reduction for the $\langle$100$\rangle$ and $\langle$111$\rangle$ orientations as shock pressure increases. Comparisons are made to existing theoretical models. Such relationships between shock pressure and dislocation activity, extracted from molecular dynamics simulations, can be used to inform higher length scale simulations or modeling of dislocation-based plasticity during shock.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Demonstrating Computational Equivalence Between Continuous and Discrete Adjoint Methods by Calculating Time-Dependent Adjoint Solutions with Neutron Diffusion Models

The continuous adjoint method and the discrete adjoint method are two alternative approaches used to calculate adjoint solutions for adjoint systems. The continuous adjoint method derives adjoint equations analytically from continuous forward equations and then solves the adjoint equations either analytically or numerically in a discretized form whereas the discrete adjoint method calculates the adjoint solutions directly from the discretized forward equations. With regard to the methodology development and calculation procedure, distinct differences are well recognized between the two methods. For certain reasons, both methods are exclusively preferred and commonly used by different computational communities, but limited studies clarify the connections between the two adjoint methods from either of the communities. Herein, this paper demonstrates the computational equivalence between the continuous and discrete adjoint methods by investigating time-dependent adjoint solutions to the two-group neutron diffusion model in nuclear reactor analysis problems using both methods. Adjoint solutions can be used to estimate system parameters for reactor safety analysis. Appropriate final state conditions for the adjoint systems are specified in both of the methods, and the conditions are clarified with proper physical explanations. With the help of an event-based case study on neutron diffusion models, the accuracy of the time-dependent adjoint fluxes obtained from both methods is verified, and the pros and cons of both adjoint methods are examined. More importantly, the computational equivalence of both methods is demonstrated when they are applied to multigroup neutron diffusion systems. The advantage of calculating time-dependent adjoint fluxes by directly solving time-dependent adjoint systems rather than taking steady-state approximations as in common practice is also demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

$\mathrm{EBR-II MOX}$ Fuel Characterization Enabling ARES Phase I Testing

Pretransient characterization was performed for the Experimental Breeder Reactor II (EBR-II) mixed-oxide (MOX) fuel pellets from the SPA-2/-2B Operational Reliability Testing collaboration between Japan and the United States. Continued collaboration under the Advanced Reactor Experiments for Sodium Fast Reactor Fuels project will investigate the transient performance of these rods in the Transient Reactor Test facility at Idaho National Laboratory in the MOXTOP-THOR experiment. The results will fill a gap in existing transient performance data for MOX as these rods have a peak burnup of 14.3 at. % (~134.4 GWd/t) in the EBR-II. Fuel pellet properties were gathered from available resources and their irradiation and decay history evaluated. Further reactor physics calculations were performed to support the experiment design, reactor operations, and safety analyses necessary to enable the programmatic success of this effort. Of the three irradiated fuel pins, two will undergo transient testing, and all three will undergo post-irradiation examination. The methodology development and analysis activities utilized we report enable current experiment design work and provide the pathway through which measured data of this type can be further evaluated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Tokamak Energy’s pre-concept design for a fusion power plant: an overview of ST-E1

Climate change and rapidly rising energy demand, driven in part by artificial intelligence and data-centre growth, create an urgent need for stable, low-carbon, and abundant power. Fusion is a promising long-term solution, yet its commercialisation faces a fundamental paradox in today’s investment environment: pilot plants are essential to de-risk physics, engineering, and operations, but their limited lifetime energy output and high upfront costs make them difficult to finance. This paper presents Tokamak Energy’s response: ST-E1, a pre-concept design for a low-aspect-ratio tokamak power plant engineered specifically to overcome this challenge. ST-E1 is designed from the outset for phased operation—pilot and commercial phases, with an upgrade phase in between—with emphasis on commercial viability, maintainability, nuclear engineering, modularity, and upgradability. A key design principle is the deliberate separation of long-lived assets, such as the magnet cage and vacuum vessel, from replaceable in-vessel systems. This provides an attractive and credible investment approach to generate operational data and de-risk key technologies while preserving most capital-intensive assets for later commercial phases. The architecture supports continuous optimisation toward high net electric power (targeting 800–1000 MW net electric), a normalised capital expenditure of $\$$ 12–14k/kW of net electric power, and high availability (targeting > 80%). A tokamak core with a 5 m major radius, aspect ratio of 2.3, and on-plasma axis toroidal field of 5.25 T was selected to meet these objectives. This paper summarises the ST-E1 design philosophy, principal features, and development methodology. It introduces a Focus Collection of 11 papers detailing the pre-concept design of the entire tokamak and corresponding plant.

ST-E1↗
DOE OSTI2020

A method to determine the electric field of liquid argon time projection chambers using a UV laser system and its application in MicroBooNE

Liquid argon time projection chambers (LArTPCs) are now a standard detector technology for making accelerator neutrino measurements, due to their high material density, precise tracking, and calorimetric capabilities. An electric field (E-field) is required in such detectors to 2020 JINST 15 P07010 drift ionization electrons to the anode where they are collected. The E-field of a TPC is often approximated to be uniform between the anode and the cathode planes. However, significant distortions can appear from effects such as mechanical deformations, electrode failures, or the accumulation of space charge generated by cosmic rays. The latter effect is particularly relevant for detectors placed near the Earth’s surface and with large drift distances and long drift time. To determine the E-field in situ, an ultraviolet (UV) laser system is installed in the MicroBooNE experiment at Fermi National Accelerator Laboratory. The purpose of this system is to provide precise measurements of the E-field, and to make it possible to correct for 3D spatial distortions due to E-field non-uniformities. Here we describe the methodology developed for deriving spatial distortions, the drift velocity and the E-field from UV-laser measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Atomic-Scale Characterization of Dilute Dopants in Topological Insulators via STEM–EDS Using Registration and Cell Averaging Techniques

Magnetic dopants in three-dimensional topological insulators (TIs) offer a promising avenue for realizing the quantum anomalous Hall effect (QAHE) without the necessity for an external magnetic field. Understanding the relationship between site occupancy of magnetic dopant elements and their effect on macroscopic property is crucial for controlling the QAHE. By combining atomic-scale energy-dispersive X-ray spectroscopy (EDS) maps obtained by aberration-corrected scanning transmission electron microscopy (AC-STEM) and novel data processing methodologies, including semi-automatic lattice averaging and frame registration, we have determined the substitutional sites of Mn atoms within the 1.2% Mn-doped Sb 2 Te 3 crystal. More importantly, the methodology developed in this study extends beyond Mn-doped Sb 2 Te 3 to other quantum materials, traditional semiconductors, and even electron irradiation sensitive materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dark energy survey internal consistency tests of the joint cosmological probes analysis with posterior predictive distributions

Beyond ΛCDM, physics or systematic errors may cause subsets of a cosmological data set to appear inconsistent when analysed assuming ΛCDM. Here, we present an application of internal consistency tests to measurements from the Dark Energy Survey Year 1 (DES Y1) joint probes analysis. Our analysis relies on computing the posterior predictive distribution (PPD) for these data under the assumption of ΛCDM. We find that the DES Y1 data have an acceptable goodness of fit to ΛCDM, with a probability of finding a worse fit by random chance of p = 0.046. Using numerical PPD tests, supplemented by graphical checks, we show that most of the data vector appears completely consistent with expectations, although we observe a small tension between large- and small-scale measurements. A small part (roughly 1.5 per cent) of the data vector shows an unusually large departure from expectations; excluding this part of the data has negligible impact on cosmological constraints, but does significantly improve the p-value to 0.10. The methodology developed here will be applied to test the consistency of DES Year 3 joint probes data sets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Model-independent constraints on Ωm and H ( z ) from the link between geometry and growth

ABSTRACT We constrain the expansion history of the Universe and the cosmological matter density fraction in a model-independent way by exclusively making use of the relationship between background and perturbations under a minimal set of assumptions. We do so by employing a Gaussian process to model the expansion history of the Universe from present time to the recombination era. The expansion history and the cosmological matter density are then constrained using recent measurements from cosmic chronometers, Type-Ia supernovae, baryon acoustic oscillations, and redshift-space distortion data. Our results show that the evolution in the reconstructed expansion history is compatible with the Planck 2018 prediction at all redshifts. The current data considered in this study can constrain a Gaussian process on H(z) to an average $9.4 {{\ \rm per\ cent}}$ precision across redshift. We find Ωm = 0.224 ± 0.066, lower but statistically compatible with the Planck 2018 cosmology. Finally, the combination of future DESI measurements with the CMB measurement considered in this work holds the promise of $8 {{\ \rm per\ cent}}$ average constraints on a model-independent expansion history as well as a five-fold tighter Ωm constraint using the methodology developed in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Microscopic Origin of Polarization Charges at Ga N / ( Al , Ga ) N Interfaces

Ga⁢N/(Al,Ga)⁢N heterojunctions are at the heart of high-electron-mobility transistors that are being adopted for high-power and high-frequency applications. The strong polarization fields present at this interface significantly enhance the density of the two-dimensional electron gas (2DEG) that is confined on the Ga⁢ N side of the junction. The microscopic origin of these electrons has been debated over the years: after excluding that they would be contributed by bulk donors, a model that identifies surface states on the (Al, Ga)⁢N surface as the source of electrons has become widely adopted. Recently, it has become clear, however, that the measured density of surface states is insufficient to account for the high electron density in the 2DEG. Here we demonstrate, based on state-of-the-art first-principles calculations, that the source of electrons is intrinsic to the overall structure and that the negative charge in the 2DEG is balanced by fixed charge on the surface. We perform a rigorous study of polarization, using our recently developed methodology for quantifying polarization fields within the finite-sized systems that can be addressed with density-functional calculations. The results show that the electrons that appear in the 2DEG originate locally at the interface, and that the net charge at the interface is predominantly compensated by fixed charge on the surface, rather than surface states. We elucidate the source of this fixed charge and associate it with surface reconstructions or the presence of heterovalent impurities (such as oxygen). Our results force a reassessment of the impact of surface states on the density of the 2DEG: rather than serving as a supply of electrons, the surface states mainly act to pin the Fermi level. Our conclusions allow a fresh interpretation of experimental observations and allow devising guidelines for optimizing carrier densities in the 2DEG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr 3 that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T c ) by more than 50%, we show that our approach yields T c = 404–423 K, in excellent agreement with the experimental value of 403 K. Furthermore, we also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of phonon linewidth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗