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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Lifetime measurements of excited states in 15 O

The CNO cycle is the main energy source in stars more massive than our Sun, it defines the energy production and the cycle time that lead to the lifetime of massive stars, and it is an important tool for the determination of the age of globular clusters. One of the largest uncertainties in the CNO chain of reactions comes from the uncertainty in the 14 N(p,γ) 15 O reaction rate. This uncertainty arises predominantly from the uncertainty in the lifetime of the subthreshold state in 15 O at E x = 6792 keV. Previous measurements of this state's lifetime are significantly discrepant. Here, we report on a new lifetime measurement of this state, as well as the excited states in 15 O at E x = 5181 keV and E x = 6172 keV, populated via the 14 N(p,γ) 15 O reaction at proton energies of E p = 1020 keV and E p = 1570 keV. Furthermore, the lifetimes have been determined with the Doppler-Shift Attenuation Method (DSAM) with three separate, nitrogen-implanted targets with Mo, Ta, and W backing. We obtained lifetimes from the weighted average of the three measurements, allowing us to account for systematic differences between the backing materials. For the 6792 keV state, we obtained a τ = 0.6 ± 0.4 fs. To provide cross-validation of our method, we measured the known lifetimes of the states at 5181 and 6172 keV to be τ = 7.5 ± 3.0 and τ = 0.7 ± 0.5 fs, respectively, in good agreement with previous measurements.

6 ≤ A ≤ 19↗
DOE OSTI2025

Preliminary study of auto-differentiation algorithm in beam dynamics with stochastic process

Modern particle accelerator optimization requires sophisticated computational methods to address the inherently stochastic nature of beam dynamics. This research develops a framework applying AD to SDEs that specifically addresses beam dynamics challenges in particle accelerators, focusing on accurately modeling and optimizing beam behavior in regimes dominated by stochastic processes. By incorporating key physical phenomena such as synchrotron radiation, wakefield effects, and quantum excitation, the framework aims to provide auto differentiation on the figure of merit of the phase space evolution and beam dynamics. The methodology will enable effective optimization method in a dynamic system with stochastic process.

Accelerator Physics↗
DOE OSTI2021

Observability Analysis of a Power System Stochastic Dynamic Model Using a Derivative-Free Approach

Serving as a prerequisite to power system dynamic state estimation, the observability analysis of a power system dynamic model has recently attracted the attention of many power engineers. However, because this model is typically nonlinear and large-scale, the analysis of its observability is a challenge to the traditional derivative-based methods. Indeed, the linear-approximation-based approach may provide unreliable results while the nonlinear-technique-based approach inevitably faces extremely complicated derivations. Furthermore, because power systems are intrinsically stochastic, the traditional deterministic approaches may lead to inaccurate observability analyses. In this work, facing these challenges, we propose a novel polynomial-chaos-based derivative-free observability analysis approach that not only is free of any linear approximations, but also accounts for the stochasticity of the dynamic model while bringing a low implementation complexity. Furthermore, this approach enables us to quantify the degree of observability of a stochastic model, what conventional deterministic methods cannot do. The excellent performance of the proposed method has been demonstrated by performing extensive simulations using a synchronous generator model with IEEE-DC1A exciter and the TGOV1 turbine governor.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Optically detected NMR in a diamond-anvil cell for geochemistry

Developments in quantum-information processing are being adapted to perform nuclear-magnetic resonance (NMR) measurements on solutions in very small volumes. Here we describe efforts to adapt the technology to a diamond-anvil cell (DAC), with the goal of conducting solution NMR measurements at elevated pressures and temperatures. At the center of the method is the use of diamonds that have a particular type of defect that pairs a nitrogen atom substitution for near-surface carbon with a vacancy. These NV sites have unpaired electrons that can be excited while conserving electron spins and the amount of light released upon decay of the excited state depends upon the orientation of the electron spin. Under certain conditions the NV centers can probe AC magnetic fields from nearby nuclei with exquisite sensitivity.

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

X-ray heating and electron temperature of laboratory photoionized plasmas

We discuss experimental and modeling results for the x-ray heating and temperature of laboratory photoionized plasmas. A method is used to extract electron temperature based on the analysis of transmission spectroscopy data that is independent of atomic kinetics modeling. Boltzmann kinetic and radiation-hydrodynamics simulations emphasized the critical interplay between atomic physics and heating in photoionized plasmas. They also demonstrated the dramatic impact of photoexcitation on excited state populations, line emissivity, and radiation cooling. Temperature calculations performed with astrophysical codes significantly overestimated the measurement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Real-Time Krylov Theory for Quantum Computing Algorithms

Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in extracting eigenstate information, but the full capabilities of such approaches are still not understood. In recent work, we developed the variational quantum phase estimation (VQPE) method, a compact and efficient real-time algorithm to extract eigenvalues on quantum hardware. Here we build on that work by theoretically and numerically exploring a generalized Krylov scheme where the Krylov subspace is constructed through a parametrized real-time evolution, which applies to the VQPE algorithm as well as others. We establish an error bound that justifies the fast convergence of our spectral approximation. We also derive how the overlap with high energy eigenstates becomes suppressed from real-time subspace diagonalization and we visualize the process that shows the signature phase cancellations at specific eigenenergies. We investigate various algorithm implementations and consider performance when stochasticity is added to the target Hamiltonian in the form of spectral statistics. To demonstrate the practicality of such real-time evolution, we discuss its application to fundamental problems in quantum computation such as electronic structure predictions for strongly correlated systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Development of high throughput light-sheet fluorescence lifetime imaging microscopy for 3D functional imaging of metabolic pathways in plant and microorganisms (Final Technical Report)

This research program will enable new biochemical contrast in the nanosecond lifetime domain through use of the recently demonstrated electro-optic fluorescence lifetime imaging technique (EO-FLIM) for wide-field lifetime imaging. The Stanford/Stanford Linear Accelerator Center multidisciplinary collaboration -- physics, applied physics, and structural biology -- will develop a light-sheet fluorescence lifetime imaging microscope for functional studies of microbial and plant metabolic pathways and dynamic interactions between plants and microorganisms in the rhizosphere. The proposed approach overcomes the imaging time bottleneck associated with existing fluorescence lifetime imaging methods. Initial demonstrations have shown a factor of 100,000 improvement in photon throughput compared to existing methods. High photon efficiency allowed the first wide-field fluorescence lifetime imaging of single molecules. Recent work has improved the technique’s repetition rate to enable compatibility with mode-locked lasers and demonstrated the combination of wide-field fluorescence lifetime imaging with super-resolution localization microscopy, observations of single molecule dynamics, and observation of donor lifetime quenching in single-molecule imaging. These results were achieved on standard camera sensors and would not have been possible with other wide-field approaches. The throughput and photon economy of the EO-FLIM method enables new BER-relevant imaging opportunities. In particular, scanned single- and two-photon light-sheet excitation will be used to achieve volumetric imaging with time-domain contrast.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Absorbing boundary conditions in material point method adopting perfectly matched layer theory

This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work integrates the Perfectly Matched Layer (PML) theory into the implicit MPM framework. The proposed approach introduces absorbing particles surrounding the computational domain that efficiently absorb outgoing waves and reduce reflections, allowing for accurate modeling of wave propagation and its further impact on geotechnical slope stability analysis. The study also includes several benchmark tests to validate the effectiveness of the proposed method, such as several types of impulse loading and symmetric and asymmetric base shaking. The conducted numerical tests also demonstrate the ability to handle large deformation problems, including the failure of elasto-plastic soils under gravity and dynamic excitations. The findings extend the capability of MPM in simulating continuous analysis of earthquake-induced landslides, from shaking to failure.

58 GEOSCIENCES↗
DOE OSTI2025

Ligand‐Induced Crystallization Control in MAPbBr 3 Hybrid Perovskites for High Quality Nanostructured Films

AbstractControlling the formation of hybrid perovskite thin films is crucial in obtaining high‐performance optoelectronic devices, since factors like morphology and film thickness have a profound impact on a film's functionality. For light‐emitting applications grain sizes in the sub‐micrometer‐range have previously shown enhanced brightness. It is therefore crucial to develop simple, yet reliable methods to produce such films. Here, a solution‐based synthesis protocol for the on‐substrate formation of MAPbBr3 (MA = methylammonium) nanostructures by adding the bifunctional rac‐3‐aminobutyric acid to the precursor solution is reported. This synthesis route improves key optical properties such as photoluminescence quantum yields and life times of excited states by inducing a controlled slow‐down of the film formation and suppressing agglomeration effects. In situ spectroscopy reveals a delayed and slowed down crystallization process, which achieves synthesis of perovskite structures with much reduced defect densities. Further, aggregation can be controlled by the amount of amino acid added and adjusting the synthesis protocol allows to produce cubic crystallites with targeted size from nanometer to micrometer scales. The nanocrystalline MAPbBr3 samples show enhanced amplified spontaneous emission (ASE) intensities, reduced ASE thresholds and purer ASE signals, compared to pristine films, even under intense optical driving, making them promising structures for lasing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanisms of Complete Dissociation of CO 2 on Iron Clusters

Dissociation of CO 2 on iron clusters was studied by using semilocal density functional theory and basis sets of triple-zeta quality. Fe 2 , Fe 4 , and Fe 16 clusters were selected as the representative host clusters. When searching for isomers of Fe n CO 2 , n=2, 4 and 16 corresponding to carbon dioxide attachment to the host clusters, its reduction to O and CO, and to the complete dissociation, it was found that the total spin magnetic moments of the lowest energy states of the isomers are often quenched with respect to those of initial reagents Fe n +CO 2 . Dissociation pathways of the Fe 2 +CO 2 , Fe 4 +CO 2 , and Fe 16 +CO 2 reactions contain several transition states separated by the local minima states; therefore, a natural question is where do the spin flips occur? Since lifetimes of magnetically excited states were shown to be of the order of 100 fs, the search for the CO 2 dissociation pathways was performed under the assumption that magnetic deexcitation may occur at the intermediate local minima. Two dissociation pathways were obtained for each Fe n +CO 2 reaction using the gradient-based methods. It was found that the Fe 2 +CO 2 reaction is endothermic with respect to both reduction and complete dissociation of CO 2 , whereas the Fe 4 +CO 2 and Fe 16 +CO 2 reactions are exothermic to both reduction and complete dissociation of carbon dioxide. Finally, the CO 2 reduction was found to be more favorable than its complete dissociation in the Fe 4 case.

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

Ionization of Free and Confined Atoms and Ions (Final Technical Report)

Over the almost 22-year duration of this theoretical research project, a great deal of progress has been made in the understanding of the ionization of free and confined atomic and molecular systems along with a recent particular emphasis upon studies of the ultrafast time-delay phenomenon in the photoemission process. Our methods have emphasized the role of many-body interactions and relativistic effects in the various processes we have studied. The advances that we have made over the course of this project have been in the areas nondipole effects in the photoionization process, inner-shell photoemission from negative atomic ions, excited state photoionization of neutral atoms and positive atomic ions, Cooper minima in quadrupole photoionization, relativistic interaction in the photoionization of atoms and negative atomic ions, photoionization of the fullerene molecule C 60 along with the photoionization of atomic and molecular systems confined in the C 60 molecule, confinement resonances in endohedral atom photoemission, interchannel coupling effects in photoionization, Wigner time delay in free and confined atoms and ions, angular effects in Wigner time delay in atomic photoionization, photoionization of superheavy atoms and the influence of core relaxation on the photoionization of atomic systems, among others. In the course of this project, we have had extensive collaboration with experimentalists where we have explained the physics of numerous measurements and pointed the way to new laboratory investigations with our calculations. We have also collaborated with a number of theorists as well. Thus, owing to these many collaborations with scientists not funded by DOE, we have leveraged the DOE support rather considerably. To illustrate the depth and breadth of the theoretical investigations, listed below are the 138 refereed and invited publications that cite DOE support. These publications detail the many contributions made over the period of this project.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Accurate Ultrasonic Thickness Measurement for Arbitrary Time-Variant Thermal Profile

Ultrasonic thickness measurement of mechanical structures is one of the most popular and commonly used nondestructive methods for various kinds of process control and corrosion monitoring. With ultrasonic propagation speed being temperature-dependent, the thickness measurement can be performed reliably only when the thermal profile is completely known. Most conventional techniques assume the temperature of the test structure is uniform and at room temperature across its thickness. Such assumptions may lead to large errors in the thickness measurement, especially when there are significant temperature variations across the thickness. State-of-the-art techniques use external temperature measurements or implement iterative methods to compensate for the unknown thermal profiles. However, such techniques produce unsatisfactory results when the heat distribution is complex or varies rapidly with time. In this work, we propose a two-sensors technique, using both compressive and shear excitations, with a non-iterative rapid data processing method for accurate thickness measurement under arbitrary time-variant thermal profile. The independent behavior of shear and compressive waves is used to formulate a real-time thickness estimation technique. The developed technique is experimentally validated on a steel plate with fixed acoustic sensors. Test results show that the error in thickness estimation can be reduced by up to 98% compared to conventional thickness gauging methods.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Report on Next-Gen AI for Proliferation Detection Workshop: Domain-Aware Methods

The emergence of artificial intelligence (AI) and machine learning (ML) in the modern world has impacted nearly every application imaginable. This includes nuclear proliferation detection, which offers the potential to improve existing capabilities as well as create new ones. Proliferation detection seeks to detect and characterize attempts by state and non-state actors to acquire nuclear weapons or associated technology, materials, or knowledge. Such a mission is vitally important for global stability and security but is notoriously difficult. By leveraging advances in AI, exciting opportunities exist to enhance the proliferation detection regime. The Data Science and AI portfolio within the National Nuclear Security Administration’s Office of Defense Nuclear Nonproliferation Research and Development (DNN R&D) seeks to leverage the capabilities of the Department of Energy’s (DOE’s) national laboratories and other partners to develop AI systems that can accomplish otherwise impossible tasks in support of proliferation detection. As part of its efforts, the portfolio has created a series of workshops on Next-Gen AI for Proliferation Detection to help define the requirements for suitable AI systems, share successful research and best practices, and foster connection and understanding between the relevant parties including researchers and end-users. Each workshop in the series focuses on a specific and critical aspect of AI to enable it to accomplish proliferation detection objectives. The first workshop focused on explainability techniques; the second workshop and the topic of this report, covers methods for incorporating domain awareness into AI. The Next-Gen AI for Proliferation Detection Workshop: Domain-Aware Methods took place virtually over two days in February 2021 and included four keynote presentations, 22 technical presentations, and a concluding panel. The presentations, discussions, and workshop findings are summarized in this report.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The continuum and leading twist limits of parton distribution functions in lattice QCD

In this study, we present continuum limit results for the unpolarized parton distribution function of the nucleon computed in lattice QCD. This study is the first continuum limit using the pseudo-PDF approach with Short Distance Factorization for factorizing lattice QCD calculable matrix elements. Our findings are also compared with the pertinent phenomenological determinations. Inter alia, we are employing the summation Generalized Eigenvalue Problem (sGEVP) technique in order to optimize our control over the excited state contamination which can be one of the most serious systematic errors in this type of calculations. A crucial novel ingredient of our analysis is the parameterization of systematic errors using Jacobi polynomials to characterize and remove both lattice spacing and higher twist contaminations, as well as the leading twist distribution. This method can be expanded in further studies to remove all other systematic errors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Low-energy enhancement in the magnetic dipole γ-ray strength functions of heavy nuclei

A low-energy enhancement (LEE), which was observed experimentally in the gamma-ray strength function (γSF) describing the decay of compound nuclei, would have profound effects on r-process nucleosynthesis if it persists in heavy neutron-rich nuclei. The LEE was shown to be a feature of the magnetic dipole (M1) strength function in configuration-interaction shell-model calculations in medium-mass nuclei. However, its existence in heavy open-shell nuclei remains an open question. Here, using a combination of many-body methods, we identify a LEE in the M1 γSFs of heavy samarium nuclei. In particular, we use the static-path plus random-phase approximation (SPA+RPA), which includes static and small-amplitude quantal fluctuations beyond the mean field. Using the SPA+RPA strength as a prior, we apply the maximum-entropy method (MEM) to obtain finite-temperature M1 γSFs from exact imaginary-time response functions calculated with the shell model Monte Carlo (SMMC) method. We find that the slope of the LEE in samarium isotopes is roughly independent of the average initial energy over a wide range below the neutron separation energy. As the neutron number increases, strength transfers to a low-energy excitation, which we interpret as the scissors mode built on top of excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Evaluation of a collisional radiative model for electron temperature determination in hydrogen plasma

A collisional-radiative (CR) model that extracts the electron temperature, T e , of hydrogen plasmas from Balmer-line-ratio measurements is examined for the plasma electron density, n e , and T e ranges of 10 10 –10 15 cm –3 and 5–500 eV, respectively. The CR code, developed and implemented in Python, has a forward component that computes the densities of excited states up to n = 15 as functions of T e , n e , and the molecular-to-atomic neutral ratio r(H 2 /H). The backward component provides ne and r(H 2 /H) as functions of the Balmer ratios to predict the T e . The model assumes Maxwellian electrons. Furthermore, the density profiles of the electrons and of the molecular and atomic hydrogen neutrals are shown to be of great importance, as is the accuracy of the line-ratio measurement method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Nuclear level density and γ -decay strength of Sr 93

This work presents the first experimentally determined nuclear level density and γ-ray strength function of the short-lived fission product 93 Sr, accomplished using the β-Oslo method. Direct measurement of the 92 Sr(n, γ) 93 Sr cross section is not currently possible, as the half-life of 2.66 hours is too short; instead, 93 Sr was formed through β decay of 93 Rb to excitation energies around the neutron separation energy. The γ-ray spectra were measured using a total absorption spectrometer at the National Superconducting Cyclotron Laboratory (NSCL) at Michigan State University (MSU). The statistical properties of the 93 Sr nucleus were experimentally determined, including the γ-ray strength function and nuclear level density. At low energies, the γ-ray strength function exhibits a constant γ-decay strength, rather than a slightly increasing strength with decreasing γ-ray energy as had been previously observed for several nuclei in this mid-mass region. Finally, these statistical properties were then implemented in the reaction code TALYS1.95 to calculate the 92 Sr(n, γ) 93 Sr cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission

Herein we demonstrate the prowess of the 3D electron diffraction approach by unveiling the structure of terrylene, the third member in the series of peri-condensed naphthalene analogues, which has eluded structure determination for 65 years. The structure was determined by direct methods using electron diffraction data and corroborated by dispersion-inclusive density functional theory optimizations. Terrylene crystalizes in the monoclinic space group P2 1 /a, arranging in a sandwich-herringbone packing motif, similar to analogous compounds. Having solved the crystal structure, we use many-body perturbation theory to evaluate the excited-state properties of terrylene in the solid-state. We find that terrylene is a promising candidate for intermolecular singlet fission, comparable to tetracene and rubrene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗