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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Two-Loop Four-Gluon Amplitudes from Numerical Unitarity

We present the first numerical computation of two-loop amplitudes based on the unitarity method. As a proof of principle, we compute the four-gluon process in the leading-color approximation. We discuss the new method, analyze its numerical properties, and apply it to reconstruct the analytic form of the amplitudes. The numerical method is universal, and can be automated to provide multiscale two-loop computations for phenomenologically relevant signatures at hadron colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) v1

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) is a comprehensive data visualization and analysis application focused on working with COLTRIMS (COLd Target Recoil Ion Momentum Spectroscopy) data, which is used in atomic and molecular physics experiments. The application offers several powerful features: - Data uploading and processing capabilities for COLTRIMS files - Multiple visualization methods using UMAP (Uniform Manifold Approximation and Projection) for dimensionality reduction - Interactive selection of data points across multiple views - Feature engineering through various methods: - Manual feature selection from calculated physics parameters - Deep autoencoder for dimension reduction - Genetic programming for discovering meaningful features - Mutual information-based feature selection - Multiple clustering approaches (DBSCAN, KMeans, Agglomerative) - Quality metrics for evaluating clustering results - Export capabilities for selections and generated features

Daoud, Hazem [Lawrence Berkeley National Laborator↗
DOE OSTI2025

Effects of artificial collisions, filtering, and nonlocal closure approaches on Hermite-based Vlasov–Poisson simulations

Kinetic simulations of collisionless plasmas are computationally challenging due to phase-space mixing and filamentation, resulting in fine-scale velocity structures. This study compares three methods developed to reduce artifacts related to limited velocity resolution in Hermite-based Vlasov–Poisson simulations: artificial collisions, filtering, and nonlocal closure approaches. We evaluate each method's performance in approximating the linear kinetic response function and suppressing recurrence in linear and nonlinear regimes. Numerical simulations of Landau damping demonstrate that artificial collisions, particularly higher orders of the Lenard-Bernstein collisional operator, most effectively recover the correct damping rate across a range of wavenumbers. Moreover, Hou-Li filtering and nonlocal closures underdamp high wavenumber modes in linear simulations, and the Lenard-Bernstein collisional operator overdamps low wavenumber modes in both linear and nonlinear simulations. This study demonstrates that hypercollisions offer a robust approach to kinetic simulations, accurately capturing collisionless dynamics with limited velocity resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Theoretical level energies and transition data for ion W{sup 28+}

The ab initio quasirelativistic approach was used to derive transition data for Pd-like tungsten W{sup 28+} ion. This approach was developed specifically for the calculation of spectral parameters for highly charged ions. The relativistic effects were taken into account in the Breit–Pauli approximation. The configuration interaction method was applied to include electron correlation effects. The ground configuration 4p{sup 6}4d{sup 10} and the lowest excited 4p{sup 6}4d{sup 9}4f were considered. The calculations for W{sup 28+} were performed with different sets of interacting configurations in order to evaluate reliability and accuracy of produced results. Level energies, radiative lifetimes τ, Landé g-factors were determined for the excited configuration 4p{sup 6}4d{sup 9}4f of W{sup 28+} levels. The radiative transition wavelengths λ and emission transition probabilities A for the electric and magnetic transitions of various multipole order (up to E5 and M4) among the levels of these two configurations were produced. The uncertainties of computed spectroscopic parameters were evaluated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Surface defects characterization in a quantum wire by coherent phonons scattering

The influence of surface defects on the scattering properties of elastic waves in a quasi-planar crystallographic waveguide is studied in the harmonic approximation using the matching method formalism. The structural model is based on three infinite atomic chains forming a perfect lattice surmounted by an atomic surface defect. Following the Landauer approach, we solve directly the Newton dynamical equation with scattering boundary conditions and taking into account the next nearest neighbour’s interaction. A detailed study of the defect-induced fluctuations in the transmission spectra is presented for different adatom masses. As in the electronic case, the presence of localized defect-induced states leads to Fano-like resonances. In the language of mechanical vibrations, these are called continuum resonances. Numerical results reveal the intimate relation between transmission spectra and localized defect states and provide a basis for the understanding of conductance spectroscopy experiments in disordered mesoscopic systems. The results could be useful for the design of phononic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A status review on the thermal stratification modeling methods for Sodium-cooled Fast Reactors

The thermal stratification phenomenon plays a crucial role in the safety of various nuclear systems, including the Gen-III + Light Water Reactors (LWR) and the Gen-IV reactors. The phenomenon is of particular importance for the pool-type Sodium-cooled Fast Reactors (SFRs) because it may cause neutronic and thermal-hydraulic in- stabilities in the reactor core, or lead to damages of both the reactor vessel and in-vessel components due to the growth of thermal fatigue cracking. More significantly, thermal stratification could impede the establishment of the natural circulation during accidental scenarios and introduce uncertainties to the core safety of SFRs. Efforts for modeling of the thermal stratification in SFRs have been made for decades to prevent or mitigate the damage caused by the phenomenon. This paper gives a review of the advances that have been made in recent 10 years on the computational modeling methods for thermal stratification phenomenon in SFRs. These methods can be generally drawn into two categories. The first one is the system-level methods which provide fast-running but approximate calculations, and the second one is the CFD methods which provide high-resolution calculations at high computational expense. Finally, after introducing the efforts that have been made to improve the one- dimensional (1-D) models, the paper envisioned the possible research directions that could be pursued to enhance the modeling of thermal stratification in the near future.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

A machine learning decision criterion for reducing scan time for hyperspectral neutron computed tomography systems

We present the first machine learning-based autonomous hyperspectral neutron computed tomography experiment performed at the Spallation Neutron Source. Hyperspectral neutron computed tomography allows the characterization of samples by enabling the reconstruction of crystallographic information and elemental/isotopic composition of objects relevant to materials science. High quality reconstructions using traditional algorithms such as the filtered back projection require a high signal-to-noise ratio across a wide wavelength range combined with a large number of projections. This results in scan times of several days to acquire hundreds of hyperspectral projections, during which end users have minimal feedback. To address these challenges, a golden ratio scanning protocol combined with model-based image reconstruction algorithms have been proposed. This novel approach enables high quality real-time reconstructions from streaming experimental data, thus providing feedback to users, while requiring fewer yet a fixed number of projections compared to the filtered back projection method. In this paper, we propose a novel machine learning criterion that can terminate a streaming neutron tomography scan once sufficient information is obtained based on the current set of measurements. Our decision criterion uses a quality score which combines a reference-free image quality metric computed using a pre-trained deep neural network with a metric that measures differences between consecutive reconstructions. The results show that our method can reduce the measurement time by approximately a factor of five compared to a baseline method based on filtered back projection for the samples we studied while automatically terminating the scans.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Electron acceleration by magnetic islands in a dynamically evolved coronal current sheet

This work simulated the electron acceleration by magnetic islands in a drastically evolved solar coronal current sheet via the combined 2.5-dimensional (2.5D) resistive Magnetohydrodynamics (MHD) and guiding-center approximation test-particle methods. With high magnetic Reynolds number of 105, the long–thin current sheet is evolved into a chain of magnetic islands, growing in size and coalescing with each other, due to tearing instability. The acceleration of electrons is studied in one typical phase when several large magnetic islands are formed. The results show that the electrons with an initial Maxwell distribution evolve into a heavy-tailed distribution and more than 20% of the electrons can be accelerated higher than 200 keV within 0.1 second and some of them can even be energized up to MeV ranges. The most energetic electrons have a tendency to be around the outer regions of the magnetic islands or to be located in the small secondary magnetic islands. We find that the acceleration and spatial distributions of the energetic electrons is caused by the trapping effect of the magnetic islands and the distributions of the parallel electric field E{sub p}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The second-generation Shifted Boundary Method and its numerical analysis

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we present enhanced variational SBM formulations for the Poisson and Stokes problems with improved flexibility and robustness. These simplified variational forms allow to relax some of the assumptions required by the mathematical proofs of stability and convergence of earlier implementations. First, we show that these new SBM implementations can be proved asymptotically stable and convergent even without the rather restrictive assumption that the inner product between the normals to the true and surrogate boundaries is positive. Second, we show that it is not necessary to introduce a stabilization term involving the tangential derivatives of the solution at Dirichlet boundaries, therefore avoiding the calibration of an additional stabilization parameter. Finally, we prove enhanced L 2 -estimates without the cumbersome assumption – of earlier proofs – that the surrogate domain is convex. Instead we rely on a conventional assumption that the boundary of the true domain is smooth, which can also be replaced by requiring convexity of the true domain. The aforementioned improvements open the way to a more general and efficient implementation of the Shifted Boundary Method, particularly in complex three-dimensional geometries. We complement these theoretical developments with numerical experiments in two and three dimensions.

42 ENGINEERING↗
DOE OSTI2016

Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available general software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phonon and magnetic structure in δ-plutonium from density-functional theory

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Combining cosmic shear data with correlated photo-z uncertainties: constraints from DESY1 and HSC-DR1

An accurate calibration of the source redshift distribution p(z) is a key aspect in the analysis of cosmic shear data. This, one way or another, requires the use of spectroscopic or high-quality photometric samples. However, the difficulty to obtain colour-complete spectroscopic samples matching the depth of weak lensing catalogs means that the analyses of different cosmic shear datasets often use the same samples for redshift calibration. This introduces a source of statistical and systematic uncertainty that is highly correlated across different weak lensing datasets, and which must be accurately characterised and propagated in order to obtain robust cosmological constraints from their combination. In this paper we introduce a method to quantify and propagate the uncertainties on the source redshift distribution in two different surveys sharing the same calibrating sample. The method is based on an approximate analytical marginalisation of the p(z) statistical uncertainties and the correlated marginalisation of residual systematics. We apply this method to the combined analysis of cosmic shear data from the DESY1 data release and the HSC-DR1 data, using the COSMOS 30-band catalog as a common redshift calibration sample. We find that, although there is significant correlation in the uncertainties on the redshift distributions of both samples, this does not change the final constraints on cosmological parameters significantly. The same is true also for the impact of residual systematic uncertainties from the errors in the COSMOS 30-band photometric redshifts. Additionally, we show that these effects will still be negligible in Stage-IV datasets. Finally, the combination of DESY1 and HSC-DR1 allows us to constrain the "clumpiness" parameter to S 8 = ${0.768}_{-0.017}^{+0.021}$. This corresponds to a ~√(2) improvement in uncertainties with respect to either DES or HSC alone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

High quality group-III metal nitride crystals, methods of making, and methods of use

High quality ammonothermal group III metal nitride crystals having a pattern of locally-approximately-linear arrays of threading dislocations, methods of manufacturing high quality ammonothermal group III metal nitride crystals, and methods of using such crystals are disclosed. The crystals are useful for seed bulk crystal growth and as substrates for light emitting diodes, laser diodes, transistors, photodetectors, solar cells, and for photoelectrochemical water splitting for hydrogen generation devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO 2 Reduction

Abstract A gas‐phase approach to form Zn coordination sites on metal–organic frameworks (MOFs) by vapor‐phase infiltration (VPI) was developed. Compared to Zn sites synthesized by the solution‐phase method, VPI samples revealed approximately 2.8 % internal strain. Faradaic efficiency towards conversion of CO 2 to CO was enhanced by up to a factor of four, and the initial potential was positively shifted by 200–300 mV. Using element‐specific X‐ray absorption spectroscopy, the local coordination environment of the Zn center was determined to have square‐pyramidal geometry with four Zn−N bonds in the equatorial plane and one Zn‐OH 2 bond in the axial plane. The fine‐tuned internal strain was further supported by monitoring changes in XRD and UV/Visible absorption spectra across a range of infiltration cycles. The ability to use internal strain to increase catalytic activity of MOFs suggests that applying this strategy will enhance intrinsic catalytic capabilities of a variety of porous materials.

Yang, Fan↗
DOE OSTI2024

Quantum optimization algorithms: Energetic implications

Since the dawn of quantum computing (QC), theoretical developments like Shor's algorithm proved the conceptual superiority of QC over traditional computing. However, such quantum supremacy claims are difficult to achieve in practice because of the technical challenges of realizing noiseless qubits. In the near future, QC applications will need to rely on noisy quantum devices that offload part of their work to classical devices. One way to achieve this is by using parameterized quantum circuits in optimization or even in machine learning tasks. The energy requirements of quantum algorithms have not yet been studied extensively. Here in this article, we explore several optimization algorithms using both theoretical insights and numerical experiments to understand their impact on energy consumption. Specifically, we highlight why and how algorithms like quantum natural gradient descent, simultaneous perturbation stochastic approximations or circuit learning methods, are at least 2x to 4x more energy efficient than their classical counterparts; why feedback-based quantum optimization is energy-inefficient; and how techniques like Rosalin can improve the energy efficiency of other algorithms by a factor of ≥2 0 x. Finally, we use the NchooseK high-level programming model to run optimization problems on both gate-based quantum computers and quantum annealers. Empirical data indicate that these optimization problems run faster, have better success rates, and consume less energy on quantum annealers than on their gate-based counterparts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

CP decomposition for tensors via alternating least squares with QR decomposition

The CP tensor decomposition is used in applications such as machine learning and signal processing to discover latent low-rank structure in multidimensional data. Computing a CP decomposition via an alternating least squares (ALS) method reduces the problem to several linear least squares problems. The standard way to solve these linear least squares subproblems is to use the normal equations, which inherit special tensor structure that can be exploited for computational efficiency. However, the normal equations are sensitive to numerical ill-conditioning, which can compromise the results of the decomposition. In this paper, we develop versions of the CP-ALS algorithm using the QR decomposition and the singular value decomposition, which are more numerically stable than the normal equations, to solve the linear least squares problems. Our algorithms utilize the tensor structure of the CP-ALS subproblems efficiently, have the same complexity as the standard CP-ALS algorithm when the input is dense and the rank is small, and are shown via examples to produce more stable results when ill-conditioning is present. Our MATLAB implementation achieves the same running time as the standard algorithm for small ranks, and we show that the new methods can obtain lower approximation error.

97 MATHEMATICS AND COMPUTING↗