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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Semiclassical theory of potential scattering for massless Dirac fermions

In this paper we study scattering of two-dimensional massless Dirac fermions by a potential that depends on a single Cartesian variable. Depending on the energy of the incoming particle and its angle of incidence, there are three different regimes of scattering. To find the reflection and transmission coefficients in these regimes, we apply the Wentzel–Kramers–Brillouin (WKB), also called semiclassical, approximation. We use the method of comparison equations to extend our prediction to nearly normal incidence, where the conventional WKB method should be modified due to the degeneracy of turning points. We compare our results to numerical calculations and find good agreement. -- Highlights: •A careful semiclassical description of scattering for Dirac fermions is constructed. •Uniform formulas for reflection and transmission coefficients are obtained. •Above-barrier scattering is treated as virtual Klein tunneling. •Good agreement with numerical results is achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H 2 O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$ iso ) and nearly 50% to the anisotropic ($α$ aniso ) polarizability values. In doing so, we find that $α$ iso = 9.8307 bohr 3 , which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr 3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.

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

A Variational Nodal Approach to 2D/1D Pin Resolved Neutron Transport: I Diffusion Theory

The variational nodal method (VNM) as implemented in the VARIANT code has been widely employed to fast reactor cores, but much less so for thermal reactors. In what follows we report the initial phase of development of the PANX code (Purdue - Argonne - Northwestern - Xi'an) for three-dimensional pin resolved PWR transport calculations. In two dimensions, prototype modifications of VARIANT using finite elements to obtain heterogeneous nodes and quasi-reflected interface conditions to reduce the high angular-order interface conditions, have been successfully employed to the 2D C5G7 benchmark. In three dimensions, however, the polynomial interface conditions employed in VARIANT smear fuel and coolant at each axial interface, leading to lack of convergence as the axial mesh is refined. This problem is also encountered in the 2D/1D approximations in MOC based methods. The intent of this work is to eliminate these interface homogenization effects from VNM calculations. For clarity, in this work we examine these phenomena in diffusion theory. The next stage of development will incorporate spherical harmonic trial functions to achieve more accurate transport solutions. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

First-Principle Study of the Electronic and Magnetic Properties of Nd{sub 1−x}La{sub x}FeSi Alloys (x = 0, 0.25, 0.50, 0.75, and 1)

The structural, electronic, and magnetic properties of Nd{sub 1−x}La{sub x}FeSi (x = 0, 0.25, 0.50, 0.75, and 1) alloys are investigated based on the first-principle density functional theory by using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated with local density approximation (LDA). In addition, to treat localization of 4f-electrons properly, the LDA + U approach (where U is the Hubbard correlation term) is also employed. The calculated structural, electronic, and magnetic properties of these alloys within LDA and LDA + U approaches are compared. The calculated lattice constants of these alloys as a function of x within the LDA + U approach are in the best agreement with linear Vegard’s rule. Most importantly, we focus on the magnetic properties of these alloys and find that the magnetic interaction between Nd atoms is the Rudermen-Kittel-Kasuya-Yosida (RKKY) interaction type. Iron does not carry magnetic moment in these alloys and has just an induced small magnetic moment from Nd atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

RED EYES ON WOLF-RAYET STARS: 60 NEW DISCOVERIES VIA INFRARED COLOR SELECTION

We have spectroscopically identified 60 Galactic Wolf-Rayet (WR) stars, including 38 nitrogen types (WN) and 22 carbon types (WC). Using photometry from the Spitzer/GLIMPSE and Two Micron All Sky Survey databases, the new WRs were selected via a method we have established that exploits their unique infrared colors, which is mainly the result of excess radiation generated by free-free scattering within their dense ionized winds. The selection criterion has been refined since the last report, resulting in a WR detection rate of {approx}20% in spectroscopic follow-up of candidates that comprise a broad color space defined by the color distribution of all known WRs having B > 14 mag. However, there are smaller regions within this color space that yield WRs at a rate of >50% in spectroscopic follow-up. Candidates that are not WRs are mainly Be stars, which is possibly attributable to the physical similarities between the free-free emission parameters of Be disks and WR winds. As an additional selection experiment, the list of WR candidates was cross-correlated with archival X-ray point-source catalogs, which increases the WR detection rate of the broad color space to {approx}40%; 10 new WR X-ray sources have been found in addition to a previously unrecognized X-ray counterpart to a known WR. The extinction values, distances, and Galactocentric radii of all new WRs are calculated using the method of spectroscopic parallax. Although the majority of the new WRs have no obvious association with stellar clusters, two WC8 stars reside in a previously unknown massive-star cluster, in which five OB supergiants were also identified. The new system lies at an estimated distance of {approx}6.1 kpc, near the intersection of the Scutum-Centaurus Arm with the Galaxy's bar. In addition, two WC and four WN stars, all but one of which are X-ray sources, were identified in association with the stellar clusters Danks 1 and 2. A WN9 star has also been associated with the cluster [DBS2003] 179. This work brings the total number of known Galactic WRs to 476, or {approx}7%-8% of the total empirically estimated population. An examination of their Galactic distribution reveals an approximate tracing of the spiral arms and an enhanced WR surface density toward several massive-star formation sites.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗
DOE OSTI2022

The Impulse Approximation Scattering Function and Its Use in Monte Carlo Photon Transport Simulations

The viability of using the impulse approximation scattering function in Monte Carlo photon transport simulations is explored. This scattering function can be constructed from the double differential incoherent scattering cross section developed by Ribberfors and Berggren. A commonly used method for modeling photon Doppler broadening, which is referred to as the hybrid Doppler broadening method, can also be derived from this cross section. A new photon Doppler broadening method, called the consistent Doppler broadening method, is derived and discussed. This method eliminates some of the commonly employed approximations in the hybrid Doppler broadening method, in part, by using the impulse approximation scattering function. Integrated incoherent cross sections generated using the impulse approximation scattering function and the widely used Waller-Hartree scattering function are in good agreement above 20 keV. Below 20 keV, differences as high as 70% are observed, which differs from the roughly 5% differences observed by Ribberfors for some of the materials. Integral and spectral quantities for two problems are also generated using the Monte Carlo photon transport capabilities of the Framework for REsearch in Nuclear ScIence and Engineering (FRENSIE). Due to the small, relative result differences observed when using the impulse approximation scattering function, it is considered a viable alternative to the Waller-Hartree scattering function. In addition, some small, but expected, differences in spectral fluxes at low energies can be avoided by adopting the consistent Doppler broadening method.

42 ENGINEERING↗
DOE OSTI2013

Influence of resonant charge exchange on the viscosity of partially ionized plasma in a magnetic field

The influence of resonant charge exchange for ion-atom interaction on the viscosity of partially ionized plasma embedded in the magnetic field is investigated. The general system of equations used to derive the viscosity coefficients for an arbitrary plasma component in the 21-moment approximation of Grad’s method is presented. The expressions for the coefficients of total and partial viscosities of a multicomponent partially ionized plasma in the magnetic field are obtained. As an example, the coefficients of the parallel and transverse viscosities for the ionic and neutral components of the partially ionized hydrogen plasma are calculated. It is shown that the account for resonant charge exchange can lead to a substantial change of the parallel and transverse viscosity of the plasma components in the region of low degrees of ionization on the order of 0.1.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

SEARCH FOR SOURCES OF HIGH-ENERGY NEUTRONS WITH FOUR YEARS OF DATA FROM THE ICETOP DETECTOR

IceTop is an air-shower array located on the Antarctic ice sheet at the geographic South Pole. IceTop can detect an astrophysical flux of neutrons from Galactic sources as an excess of cosmic-ray air showers arriving from the source direction. Neutrons are undeflected by the Galactic magnetic field and can typically travel 10 ( E /PeV) pc before decay. Two searches are performed using 4 yr of the IceTop data set to look for a statistically significant excess of events with energies above 10 PeV (10{sup 16} eV) arriving within a small solid angle. The all-sky search method covers from −90° to approximately −50° in declination. No significant excess is found. A targeted search is also performed, looking for significant correlation with candidate sources in different target sets. This search uses a higher-energy cut (100 PeV) since most target objects lie beyond 1 kpc. The target sets include pulsars with confirmed TeV energy photon fluxes and high-mass X-ray binaries. No significant correlation is found for any target set. Flux upper limits are determined for both searches, which can constrain Galactic neutron sources and production scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A Wave Energy Converter Design Load Case Study

This article presents an example by which design loads for a wave energy converter (WEC) might be estimated through the various stages of the WEC design process. Unlike previous studies, this study considers structural loads, for which, an accurate assessment is crucial to the optimization and survival of a WEC. Three levels of computational fidelity are considered. The first set of design load approximations are made using a potential flow frequency-domain boundary-element method with generalized body modes. The second set of design load approximations are made using a modified version of the linear-based time-domain code WEC-Sim. The final set of design load simulations are realized using computational fluid dynamics coupled with finite element analysis to evaluate the WEC’s loads in response to both regular and focused waves. This study demonstrates an efficient framework for evaluating loads through each of the design stages. In comparison with experimental and high-fidelity simulation results, the linear-based methods can roughly approximate the design loads and the sea states at which they occur. The high-fidelity simulations for regular wave responses correspond well with experimental data and appear to provide reliable design load data. The high-fidelity simulations of focused waves, however, result in highly nonlinear interactions that are not predicted by the linear-based most-likely extreme response design load method.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

Incorporating bubble growth volume feedback to improve simulation of the response of a structure containing liquid and gas to sudden energy input

The SNS target module is a stainless-steel structure that contains and directs mercury. The mercury is struck with short, intense proton pulses to create neutrons. The pulses deposit energy and cause loads on the target structure and mercury cavitation. Helium bubbles are introduced into the mercury to reduce loads and cavitation. This gas complicates the prediction of the target module’s physical response. The current method used to simulate the structural response to the proton pulse incorporates a simple but effective approach to approximate mercury cavitation effects. This method cannot account for the changes from injected non-condensable gas. The ability to model the target vessel response is a prerequisite for estimating its life. Known approaches for simulating a bubbly fluid mixture’s response are computationally expensive and impractical for detailed engineering models. A constitutive model is proposed for target mercury with injected gas bubbles, with the intent of providing more accurate mercury–vessel response behavior without the computing costs required to track individual bubbles. The model’s assumptions and a computational model embodiment are described. The bubbly mercury computational model is subjected to test problems to assess its potential utility. Here, the model was able to better predict the effect of gas on wave propagation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
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 OSTI2014

Line interference effects using a refined Robert-Bonamy formalism: The test case of the isotropic Raman spectra of autoperturbed N{sub 2}

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N{sub 2} for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While in the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N{sub 2}, opening the way to the analysis of more complex molecular systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2013

Enhanced ionization of the non-symmetric HeH{sup +} molecule driven by intense ultrashort laser pulses

We study enhanced single and double ionizations and enhanced single and double excitations in the nonsymmetric two-electron diatomic molecular ion HeH{sup +} in an intense ultrashort laser pulse linearly polarized along the internuclear axis (z axis). We solve a three-dimensional time-dependent Schrödinger equation, TDSE, via correlated two-electron ab initio calculations within the fixed-nuclei approximation. A complex scaling method is used for calculation of both single and double ionizations. These nonperturbative processes increase with large internuclear distance R and reach a maximum at some critical distance R{sub c} and decrease by further increase of R. This enhanced ionization (EI) at R{sub c} is accompanied by enhanced single and double excitation processes. Furthermore, EI is stronger when the permanent dipole moment of the molecule and the electric field at the peak of the laser pulse are antiparallel than when they are parallel. We predict analytically the R{sub c} at which the enhancement of all these molecular processes happens in HeH{sup +} from a simple quasistatic model and investigate the effect of Carrier Envelope Phase on these nonlinear nonperturbative processes.

74 ATOMIC AND MOLECULAR PHYSICS↗