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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Analytic Insights into the Neutronic Characteristics of Neutron Moderators from MCNP Calculations

In the course of re-processing the ENDF/B VIII.0 thermal scattering law data, formulas and data checking insights were developed from MCNP calculations into the neutronic characteristics of moderators. Infinite medium test calculations were carried out in MCNP as part of the verification effort for the ACE formatted thermal scattering files. Edit results from MCNP were combined with derived results to formulate several equations which give analytic insights into the neutronic behavior of moderators.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Phonon Screening of Excitons in Atomically Thin Semiconductors

Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently, these materials have become foundational platforms for the exploration and utilization of excitons. Recent ab initio studies have demonstrated that phonons can substantially screen electron-hole interactions in bulk semiconductors and strongly modify the properties of excitons. While excitonic properties of atomically thin semiconductors have been the subject of extensive theoretical investigations, the role of phonon screening on excitons in atomically thin structures remains unexplored. In this Letter, we demonstrate via ab initio GW-Bethe-Salpeter equation calculations that phonon screening can have a significant impact on optical excitations in atomically thin semiconductors. We further show that the degree of phonon screening can be tuned by structural engineering. We focus on atomically thin GaN quantum wells embedded in AlN and identify specific phonons in the surrounding material, AlN, that dramatically alter the lowest-lying exciton in monolayer GaN via screening. Our studies provide new intuition beyond standard models into the interplay among structural properties, phonon characteristics, and exciton properties in atomically thin semiconductors, and have implications for future experiments.

2-dimensional systems↗
DOE OSTI2022

Regime shifts of the wet and dry seasons in the tropics under global warming

The main seasonal characteristics in the tropics include both spatial patterns and temporal parameters of onset, cessation, duration, and the number of wet and dry seasons. Previous studies showed that wet seasons shortened and dry seasons extended with global warming, but the changes in spatial distribution and the number of wet and dry seasons are still unclear. Here, we analyze the climatic characteristics of once wet and dry season a year (annual regime) and twice wet and dry seasons a year (biannual regime), and find that regimes of wet and dry seasons have changed from 1935 to 2014. Across the equator and the Tropic of Cancer and Capricorn, some regions where there used to be an annual regime have become a biannual regime; instead, other regions have shifted from a biannual regime into an annual regime. With seasonal regimes shifting, areas of the biannual regime have expanded at a rate of 31 000 km 2 /decade. Meanwhile, in annual regime regions, wet seasons have been shortened in 60.3% of regions, with an average of 7 d; the onset dates of wet seasons have been delayed in 64.8%, with an average of 6 d. Besides, wet seasons have become wetter in 51.1% of regions, and dry seasons have become drier in 59.9%. In biannual regime regions, the shortened wet seasons have occurred in 83.7% of regions, with an average shortening of 8 d, and precipitation has decreased in both wet and dry seasons. Moreover, the shorter wet seasons will amplify further by the end of the 21st century. The continuous seasonal changes will threaten agricultural, ecological security, and even human well-being.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Diverse Manifestations of Electron-Phonon Coupling in a Kagome Superconductor

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on the kagome metal CsV_{3}Sb_{5} revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of this interaction and its connection to superconductivity remain to be established. Here, employing the state-of-the-art ab initio many-body perturbation theory computation, we present direct evidence that electron-phonon (e-ph) coupling induces the multimodal photoemission kinks in CsV_{3}Sb_{5}, and profoundly, drives the nodeless s-wave superconductivity, showcasing the diverse manifestations of the e-ph coupling. Our calculations well capture the experimentally measured kinks and their fine structures, and reveal that vibrations from different atomic species dictate the multimodal behavior. Results from anisotropic GW-Eliashberg equations predict a phonon-mediated superconductivity with nodeless s-wave gaps, in excellent agreement with various ARPES and scanning tunneling spectroscopy measurements. Despite the universal origin of the e-ph coupling, the contributions of several characteristic phonon vibrations vary in different phenomena, highlighting a versatile role of e-ph coupling in shaping the low-energy excitations of kagome metals.

Electron-phonon coupling↗
DOE OSTI2026

NCCS High Performance GMRES Mixed Precision

HPG-MxP is a software package that performs a fixed number of multigrid preconditioned (using a Gauss-Seidel smoother) Generalized minimal residual (PGMRES) iterations in order to solve a possibly nonsymmetric large sparse linear system of equations. It is designed to be a benchmark to measure a computer's performance for sparse linear algebra workloads typical in scientific computing while allowing the use of mixed precision methods. The solution is required to have convergence characteristics and accuracy similar to double precision GMRES. It is based on the High Performance Conjugate Gradient Benchmark (HPCG) which restricts all implementations to use only the IEEE double precision format (FP64). The original implementation (https://github.com/hpg-mxp/hpg-mxp) was written by Ichitaro Yamazaki, Jennifer Loe, Christian Glusa, Sivasankaran Rajamanickam, Piotr Luszczek, and Jack Dongarra. Please refer to that repository for documentation on the original implementation. This version is maintained by the National Center for Computational Sciences at Oak Ridge National Laboratory. It is highly scalable and optimized for Oak Ridge Leadership Computing Facility (OLCF) systems, particularly Frontier.

Kashi, Aditya [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2024

Simulations of tokamak edge plasma turbulent fluctuations based on a minimal 3D model

In this study, a new simulation model for tokamak boundary plasma, SOLT3D, is implemented in the BOUT++ framework. The simulation model includes a set of dynamic equations describing collisional boundary plasma and neutral gas in the tokamak scrape-off layer and divertor region. The model is verified against standard linear plasma instabilities and available nonlinear results. For L-mode like conditions, SOLT3D reproduces characteristics of boundary plasma turbulent fluctuations that are similar to published experimental data, in terms of the amplitude and spatial dependence of the fluctuations. It also reproduces realistic plasma fluxes on material surfaces and expected Bohm-like effective radial transport. Plasma fluctuations inferred from the simulations imply inevitably a significant level of intrinsic 'noise' for axisymmetric tokamak plasma transport modeling, introducing errors on the order of unity. In particular, the toroidally averaged atomic rates below 5–10 eV are strongly modified by turbulent plasma fluctuations, which should significantly affect the standard axisymmetric modeling of the tokamak edge plasma and divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulations of neutron noise in the research reactor AKR-2: comparison between a discrete ordinates and a diffusion-based method

A diffusion-based and a discrete ordinates method are used to simulate a neutron noise experiment in the research reactor AKR-2 at the Technical University in Dresden, Germany. The AKR-2 reactor provides an interesting case for the comparison between the two methods because it is characterized by large heterogeneities and regions with low macroscopic neutron cross-sections. For the calculations, the same spatial discretization and the same set of two-energy macroscopic neutron cross-sections with isotropic scattering are used. Significant discrepancies between the diffusion-based and discrete ordinates methods are found in regions of the systems where the diffusion approximation is expected to be inaccurate in reproducing characteristics of the static neutron flux and neutron noise. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Secondary battery management

A method of managing a battery system, the battery system including at least one battery cell, at least one sensor configured to measure at least one characteristic of the battery cell, and a battery management system including a microprocessor and a memory, the method comprising receiving by the battery management system, from the at least one sensor at least one measured characteristic of the battery cell at a first time and at least one measured characteristic of the battery cell at a second time. The battery management system estimating, at least one state of the battery cell by applying a physics-based battery model, the physics based battery model being based on differential algebraic equations; and regulating by the battery management system, at least one of charging or discharging of the battery cell based on the at least one estimated state.

25 ENERGY STORAGE↗
DOE OSTI2022

The effects of turbulence on the flame structure and NO formation of ammonia turbulent premixed combustion at various equivalence ratios

Ammonia is carbon-free and is regarded as a potential fuel to address global warming issues. Here, in this work, three-dimensional direct numerical simulations (DNS) of ammonia/air turbulent premixed flames were performed to explore the influence of turbulence and equivalence ratio on the flame structure and NO formation characteristics. Two equivalence ratios were considered, i.e. Φ=0.9 and Φ=1.1. The general flame structures were presented and species distributions were examined. The NO mass fraction was found to be the highest in the product for the lean case and in the reaction zone for the rich case. The conditional mean values of species mass fractions and reaction rates were compared with those of the unstrained and strained laminar premixed flames to explore how well the laminar flame structures can approach those of the turbulent flame. The budget analysis of the species transport equations showed that turbulent diffusion plays an important role in species transport. The turbulent diffusivity D T was estimated using the gradient hypothesis based on the DNS data. Various laminar flame simulations with different diffusivities were carried out. It was shown that the conditional means of the DNS agree well with those of the laminar flames including D T in the transport property calculation. The global and local NO formation characteristics were investigated. It was found that the mean NO production conditioned on the progress variable is lower compared with the corresponding laminar flame in the rich case. However, the relative contributions from various NO pathways are rarely affected by turbulence. The NO mass fraction is higher in negative curvature regions compared with positive curvature regions of the flame surface for the rich case, which is due to the preferential diffusion of H 2 and other radicals and the enhanced NO pathways in negatively curved regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nonperturbative negative geometries: amplitudes at strong coupling and the amplituhedron

The amplituhedron determines scattering amplitudes in planar N = 4 super Yang-Mills by a single “positive geometry” in the space of kinematic and loop variables. We study a closely related definition of the amplituhedron for the simplest case of four-particle scattering, given as a sum over complementary “negative geometries”, which provides a natural geometric understanding of the exponentiation of infrared (IR) divergences, as well as a new geometric definition of an IR finite observable F(g, z) — dually interpreted as the expectation value of the null polygonal Wilson loop with a single Lagrangian insertion — which is directly determined by these negative geometries. This provides a long-sought direct link between canonical forms for positive (negative) geometries, and a completely IR finite post-loop-integration observable depending on a single kinematical variable z, from which the cusp anomalous dimension Γ cusp (g) can also be straightforwardly obtained. We study an especially simple class of negative geometries at all loop orders, associated with a “tree” structure in the negativity conditions, for which the contributions to F(g, z) and Γ cusp can easily be determined by an interesting non-linear differential equation immediately following from the combinatorics of negative geometries. This lets us compute these “tree” contributions to F(g, z) and Γ cusp for all values of the ‘t Hooft coupling. The result for Γ cusp remarkably shares all main qualitative characteristics of the known exact results obtained using integrability.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Cracked Gridline Wear Out Follows a Power Law

Cracks can form in Silicon solar cells in photovoltaic modules due to mechanical stresses arising from various extrinsic factors like handling and weather. While the immediate performance degradation may be minor, continuous loading overtime will degrade module performance. One probable reason is gridline surface wear across the cracked silicon with increased cyclic loading. In this work we propose a method to correlate gridline wear to module electrical degradation. We begin by conducting cyclic four-point bending tests on laminated silicon solar cells with a single crack and 22 intact gridlines for 10,000 cycles. We measure the progressive change in resistance during each loading cycle. We correlate it to a length scale called critical crack opening displacement (CCOD) that signifies failure of individual gridlines. By employing Weibull analysis, we determine the characteristic CCOD for all cycles and fit this data to a modified version of a wear power law. We observe that this i ts the data well. We also propose to study the effect of individual parameters in the power law equation and extend the equation to include material properties.

bending↗
DOE OSTI2022

Linear source method of characteristics in HELIOS2

The Studsvik Scandpower code HELIOS2 is a fast lattice transport code that has gained wide use for reactor fuel cycle analysis in commercial, regulatory, and research environments. It contains two transport solvers - Collision Probabilities (CP) and Method of Characteristics (MoC) - with a general geometry ability and generalized depletion for a variety of fuel types, experimental facilities, and isotope production applications. The HELIOS2 lattice code has been extended with the development of a linear source MoC option. The linear source equations are derived within the scope of the HELIOS2 general geometry and non-cyclic ray tracing. The implementation was tested for fine and coarse spatial mesh models of the 2D C5G7 MOX computational benchmark, which provides a pure and extreme test of a transport solver. The linear source yields at least comparable accuracy with reduced computational resource requirements relative to the flat-source approximation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Fluid and hybrid simulations of the ionization instabilities in Hall thruster

Low-frequency axial oscillations in the range of 5–50 kHz stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large-scale oscillations of neutral and plasma density, the exact mechanism(s) of the instabilities remain unclear. To gain further insight into the physics of the breathing mode and evaluate the role of kinetic effects, a one-dimensional time-dependent full nonlinear low-frequency model describing neutral atoms, ions, and electrons is developed in full fluid formulation and compared to the hybrid model in which the ions and neutrals are kinetic. Both models are quasi-neutral and share the same electron fluid equations that include the electron diffusion, mobility across the magnetic field, and the electron energy evolution. The ionization models are also similar in both approaches. Further, the predictions of fluid and hybrid simulations are compared for different test cases. Two main regimes are identified in both models: one with pure low-frequency behavior and the other one, where the low-frequency oscillations coexist with high-frequency oscillations in the range of 100–200 kHz, with the characteristic time scale of the ion channel fly-by time, 100–200 kHz. The other test case demonstrates the effect of a finite temperature of injected neutral atoms, which has a substantial suppression effect on the oscillation amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spontaneous Exciton Collapse in a Strongly Flattened Ellipsoidal InSb Quantum Dot

Abstract Electronic and excitonic states in an InSb strongly flattened ellipsoidal quantum dot (QD) with complicated dispersion law are theoretically investigated within the framework of the geometric adiabatic approximation in the strong, intermediate, and weak quantum confinement regimes. For the lower levels of the spectrum, the square root dependence of energy on QD sizes is revealed in the case of Kane’s dispersion law. The obtained results are compared to the case of a parabolic (standard) dispersion law of charge carriers. The possibility of the accidental exciton instability is revealed for the intermediate quantum confinement regime. For the weak quantum confinement regime, the motion of the exciton's center-of-gravity is quantized, which leads to the appearance of additional Coulomb-like sub-levels. It is revealed that in the case of the Kane dispersion law, the Coulomb levels shift into the depth of the forbidden band gap, moving away from the quantum confined level, whereas in the case of the parabolic dispersion law, the opposite picture is observed. The corresponding selection rules of quantum transitions for the interband absorption of light are obtained. New selection rules of quantum transitions between levels conditioned by 2D exciton center of mass vertical motion quantization in a QD are revealed. The absorption threshold behavior characteristics depending on the QDs geometrical sizes are also revealed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An Investigation into High Voltage Spiral Generators Utilizing Thyristor Input Switches

High voltage nanosecond pulses are widely used in scientific research, but their wider adoption in industry requires compact, cost effective and easy to use generators to be developed. This paper presents modelling and experimental investigations into one method of producing such pulses – a spiral generator with a solid-state, thyristor-based input switch. It includes how the pulses are formed within the spiral, why a high speed input switch is required, how the geometry of the spiral dictates its output characteristics, and the effects of different loads. Using thyristors, often connected in series to increase the operating voltage of the spiral, enables the spiral generators to have low jitter, high repetition rate, and long lifetime. Modelling of the circuit used a combination of telegraph equations to account for the wave propagation along the spiral and a lumped circuit exchanging charge between the spiral, the input switch, and the load. The model is verified by detailed experimental results with the relative error being < 10% in most cases. Here, the output voltage pulse was often observed to have an initial peak of much lower magnitude than the subsequent peak(s) – which can only be fully explained by considering wave propagation effects. Lower input switch inductance, shorter switching time, larger mean diameter of the spiral, and increasing the width of the copper tape that makes up the spiral can all increase the voltage multiplication efficiency. Though increasing the number of turns that make up the spiral can increase the output voltage, it can also lower the multiplication efficiency. By understanding the effects of different geometries the spiral can be optimized to drive different loads - three applications of such spiral generators are then presented: pulses with 10 kV amplitude and 10 kHz repetition rate for driving DBD plasma, pulses with amplitude of 10 kV and 10 kV/ns rising rate for triggering of advanced solid state switches, and pulses with -50 kV amplitude and 50 ns rising time for triggering high current gas switches through field distortion.1 Index Terms—spiral generator, nanosecond pulses, telegraph equations, series-connected thyristor module, pulse forming process

42 ENGINEERING↗
DOE OSTI2024

Medial axis and local thickness computation using the Fast Sweeping Method

This report describes an efficient and robust voxel-based methodology for computing the medial axis, local thickness, and distance-to-skeleton of arbitrary three-dimensional geometries. It is assumed that the object can be represented by an exact or approximate signed distance function on a discrete grid. The gradient of such function is used to formulate a hyperbolic partial differential equation (PDE) that models the collapse of the position vector in space. By exploiting the causality property of the PDE, the Fast Sweeping Method is able to obtain the solution in a finite number of sweeps independent of the mesh resolution. The intersection of characteristic lines leads to the formation of shocks and a discrete bisector function is used to identify the medial axis. The same PDE approach is used to compute the local thickness inside the object and obtain the distance-to-skeleton field. Multiple examples are given in two and three dimensions along with a resolution study. The methodology has optimal complexity and yields subsecond computational times for geometries with over a million zones on a single core. The methodology is also capable of parallelization across shared and distributed memory architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stochastic modeling of x-ray superfluorescence

An approach to modeling the dynamics of x-ray amplified spontaneous emission and superfluorescence, the phenomenon of collective x-ray emission initiated by intense pulses of x-ray free-electron lasers, is developed based on stochastic partial differential equations. The equations are derived from first principles, and the relevant approximations, derivation steps, and extensions specific to stimulated x-ray emission are presented. The resulting equations take the form of three-dimensional generalized Maxwell-Bloch equations augmented with noise terms for both field and atomic variables. The derived noise terms possess specific correlation properties that enable the correct reconstruction of spontaneous emission. Consequently, the developed theoretical formalism is universally suitable for describing all stages of stimulated x-ray emission: spontaneous emission, amplified spontaneous emission, and superfluorescence. Here, we present numerical examples that illustrate various properties of the emitted field, including spatiotemporal coherence and spectral-angular and polarization characteristics. We anticipate that the proposed theoretical framework will establish a robust foundation for interpreting measurements in stimulated x-ray emission spectroscopy, modeling x-ray laser oscillators, and describing other experiments leveraging x-ray superfluorescence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Effect of the Grell-Freitas Deep Convection Scheme in Quasi-Uniform and Variable-Resolution Aquaplanet CAM Simulations

The Grell-Freitas deep convection scheme (GF) has been implemented in the Community Atmosphere Model (CAM) with the nonhydrostatic Model for Prediction Across Scales (MPAS) dynamical core. Aquaplanet simulations have been performed with a global quasi-uniform resolution mesh with ~120 km grid spacing and a variable resolution mesh employing a circular refined region with ~30 km grid spacing centering at the equator and ~120 km elsewhere. GF produces overall patterns of the general circulations comparable to those of other aquaplanet experiments, including those produced using the default Zhang-McFarlane convection scheme (ZM) in CAM Version 5.4. GF alleviates the overestimated occurrence of weak intensity precipitation characteristic of ZM due to GF’s different closure methods and deep-convection trigger conditions. Compared to ZM, the GF characteristics of the equatorial Kelvin waves are closer to observations. GF also better simulates precipitation at variable resolution, with no unrealistic wave distortion by the refinement. Overall, GF shows less sensitivity of convective precipitation and heating/moistening tendencies to changes in horizontal resolution compared to ZM. However, vertically-overlapped total cloud fraction simulated with GF in the tropics is more sensitive to the resolution than ZM due to the larger resolution-sensitivity of high-level cloud fraction in the tropics.

54 ENVIRONMENTAL SCIENCES↗