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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dramatic relativistic effects on the ns dipole angular distribution asymmetry parameter, β ns , of heavy and superheavy elements

A theoretical study of the dipole photoelectron angular distribution asymmetry parameter, β, of the 6s, 5s and 4s subshells has been conducted for a range of closed-shell heavy, Hg (Z = 80), Rn (Z = 86), Ra (Z = 88) and superheavy, No (Z = 102), Cn (Z = 112), Og (Z = 118), Ubn (Z = 120) elements to understand the deviation of β from the nonrelativistic value of 2 owing to relativistic effects. It was found that the deviation, strongest in Cooper minimum regions, persists over all energy for all ns subshells, and the deviations increase with Z. Furthermore, three levels of relativistic calculations were performed in order to pinpoint the particular interactions responsible for the details of the behavior of the ns β's as functions of energy, n, and Z and, in addition to the effects of the (relativistic) spin–orbit interaction, interchannel coupling was found to be of crucial importance in the determination of the β parameter in most of the situations studied.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Particle Acceleration and Pitch-angle Evolution in Relativistic Turbulence

Synchrotron radiation detected from relativistic astrophysical objects such as pulsar-wind nebulae and jets from active galactic nuclei depends on the magnetic fields and the distribution functions of energetic electrons in these systems. Relativistic magnetically dominated turbulence has been recognized as an efficient mechanism for structure formation and nonthermal particle acceleration in these environments. Recent numerical simulations of relativistic turbulence have provided insights into the energy distribution functions of accelerated electrons. Much less is currently understood about their pitch angle distributions, which are crucial for accurately interpreting the spectra of synchrotron radiation. We perform a detailed case study of the pitch angle distributions formed during the process of turbulent acceleration for B 0 /δB 0 = 10 and $\tilde{σ}$ 0 ~40, where B0 is the uniform component of the magnetic field, δB0 is the fluctuating component, and $\tilde{σ}$ 0 is the plasma magnetization based on the magnetic fluctuations. We find that even minimal numerical noise can cause substantial pitch angle scattering, but we demonstrate techniques for overcoming the numerical challenges associated with the evolution of very small pitch angles. Our numerical results are consistent with the phenomenological considerations found in C. Vega et al. (2024a, 2025).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Advanced methods for preparation and characterization of infrared detector materials

Crystals were prepared by the Bridgman-Stockbarger method with a wide range of crystal growth rates and temperature gradients adequate to prevent constitutional supercooling under diffusion-limited, steady-state, growth conditions. The longitudinal compositional gradients for different growth conditions and alloy compositions were calculated and compared with experimental data to develop a quantitative model of solute redistribution during the crystal growth of the alloys. Measurements were performed to ascertain the effect of growth conditions on radial compositional gradients. The pseudobinary HgTe-CdTe constitutional phase diagram was determined by precision differential-thermal-analysis measurements and used to calculate the segregation coefficient of Cd as a function of x and interface temperature. Experiments were conducted to determine the ternary phase equilibria in selected regions of the Hg-Cd-Te constitutional phase diagram. Electron and hole mobilities as functions of temperature were analyzed to establish charge-carrier scattering probabilities. Computer algorithms specific to Hg(1-x)CdxTe were developed for calculations of the charge-carrier concentration, charge-carrier mobilities, Hall coefficient, and Dermi Fermi energy as functions of x, temperature, ionized donor and acceptor concentrations, and neutral defect concentrations.

Broerman, J. G.↗
NASA NTRS1985

A potential-energy surface study of the 2A1 and low-lying dissociative states of the methoxy radical

Accurate, ab initio quantum chemical techniques are applied in the present study of low lying bound and dissociative states of the methoxy radical at C3nu conformations, using a double zeta quality basis set that is augmented with polarization and diffuse functions. Excitation energy estimates are obtained for vertical excitation, vertical deexcitation, and system origin. The rate of methoxy photolysis is estimated to be too small to warrant its inclusion in atmospheric models.

Jackels, C. F.↗
DOE OSTI2018

Design of an advanced energy management system for microgrid control using a state machine

A state machine is proposed as the solution for an automated microgrid energy management system (EMS) to improve transient performance during transition operations. It characterizes microgrid operation by seven states that cover all the operating modes: two for steady-state operation (grid-connected and islanded), four for transition operation (preparing for disconnection, transitioning to islanding, preparing for reconnection, and transitioning to grid-connected), and one for emergency operation (black-start operation). A unique dispatch algorithm is developed for each state to achieve the control objective, and the transition function is implemented in the state machine as control logics to transition the system from one state to the next. The feasibility and effectiveness of the developed state machine is validated by simulation in MATLAB with an example microgrid, and the test results show excellent performance of the state machine to achieve the target control objective in each state and to improve the system's transient performance during transition operation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Response of a hybrid pixel detector (MEDIPIX3) to different radiation sources for medical applications

The development in semiconductor CMOS technology has enabled the creation of sensitive detectors for a wide range of ionizing radiation. These devices are suitable for photon counting and can be used in imaging and tomography X-ray diagnostics. The Medipix[1] radiation detection system is a hybrid silicon pixel chip developed for particle tracking applications in High Energy Physics. Its exceptional features (high spatial and energy resolution, embedded ultra fast readout, different operation modes, etc.) make the Medipix an attractive device for applications in medical imaging. In this work the energy characterization of a third-generation Medipix chip (Medipix3) coupled to a silicon sensor is presented. We used different radiation sources (strontium 90, iron 55 and americium 241) to obtain the response curve of the hybrid detector as a function of energy. We also studied the contrast of the Medipix as a measure of pixel noise. Finally we studied the response to fluorescence X rays from different target materials (In, Pd and Cd) for the two data acquisition modes of the chip; single pixel mode and charge summing mode.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

A two-dimensional (azimuthal-axial) particle-in-cell model of a Hall thruster

We have developed a two-dimensional Particle-In-Cell model in the azimuthal and axial directions of the Hall thruster. A scaling method that consists to work at a lower plasma density to overcome constraints on time-step and grid-spacing is used. Calculations are able to reproduce the breathing mode due to a periodic depletion of neutral atoms without the introduction of a supplementary anomalous mechanism, as in fluid and hybrid models. Results show that during the increase of the discharge current, an electron-cyclotron drift instability (frequency in the range of MHz and wave number on the order of 3000 rad s{sup −1}) is formed in the region of the negative gradient of magnetic field. During the current decrease, an axial electric wave propagates from the channel toward the exhaust (whose frequency is on the order of 400 kHz) leading to a broadening of the ion energy distribution function. A discussion about the influence of the scaling method on the calculation results is also proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very challenging, especially for molecules containing transition metals. One impediment to progress is the scarcity of accurate benchmark data. Here we report a set of calculations designed to yield reliable benchmarks for simple transition-metal complexes that can be used to test density functional methods that are affordable for large systems of more practical interest. Various wave function methods are tested against experiment for Fe 2+ , Fe 3+ , and Co 3+ , including CASSCF, CASPT2, CASPT3, MRCISD, MRCISD+Q, ACPF, AQCC, CCSD(T), and CASPT2/CCSD(T) and also a new method called CASPT2.5, which is performed by taking the average of the CASPT2 and CASPT3 energies. Furthermore, we find that MRCISD+Q, ACPF, and AQCC require smaller active spaces for good accuracy than are required by CASPT2 and CASPT3, and this aspect may be important for calculations on larger molecules; here we find that CASPT2.5 extrapolated to a complete basis set is the most suitable method—in terms of computational cost and in terms of accuracy on monatomic systems—and therefore we chose this method for molecular benchmarks. Then Kohn–Sham density functional calculations with 60 exchange-correlation functionals are tested for FeF 2 , FeCl 2 , and CoF 2 . We find that MN15-L, M06-SX, and revM06 have very good agreement with CASPT2.5 benchmarks in terms of both the spin splitting energy and the optimized geometry for each spin state. In addition, we recommend def2-TZVP as the most suitable basis set to perform density functional calculations for molecular spin splitting energies; extra polarization functions in the basis set do not help to increase the accuracy of the spin splitting energy in KS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transient Stability Preventive Control via Tuning the Parameters of Virtual Synchronous Generators

This paper presents an optimal preventive control (OPC) method to improve the power system transient stability via tuning the transient parameter of virtual synchronous generators. The novelty of this work is that we formulate the preventive control as an optimization problem so that inverter parameters can be adjusted at the pre-contingency stage. A reinforcement learning (RL)-driven method is proposed to solve the OPC problem with the fault energy-based reward function. An ANDES-based RL environment is also developed. Versatile functions included in the proposed environment have been presented in this paper. The proposed OPC formulation, the RLdriven method, and the fault energy-based reward function are verified on several standard test systems.

Inverter-based resources, virtual synchronous gene↗
DOE OSTI2016

Muon polarization in the MEG experiment: predictions and measurements

The MEG experiment makes use of one of the world’s most intense low energy muon beams, in order to search for the lepton flavour violating process μ + →e + γ. We determined the residual beam polarization at the thin stopping target, by measuring the asymmetry of the angular distribution of Michel decay positrons as a function of energy. The initial muon beam polarization at the production is predicted to be P μ =-1 by the Standard Model (SM) with massless neutrinos. We estimated our residual muon polarization to be P μ = -0.86 ± 0.02 (stat) $+0.05\atop{-0.06}$ (syst) at the stopping target, which is consistent with the SM predictions when the depolarizing effects occurring during the muon production, propagation and moderation in the target are taken into account. The knowledge of beam polarization is of fundamental importance in order to model the background of our μ + →e + γ search induced by the muon radiative decay: μ + →e + $\bar{v}$ μ ν e γ.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Particle acceleration near X-type magnetic neutral lines

The behavior of charged particles near X-type magnetic neutral lines is investigated. The magnetic field is taken to be hyperbolic and time stationary, with a uniform electric field perpendicular to the magnetic field. The general properties of the orbits of noninteracting particles in that field geometry are examined. Approximate analytic solutions to the orbit equations are derived by considering a magnetic-insulation picture where there is a hole in the magnetic insulation around the neutral line. Scaling laws for the dependence of the energy gain on strengths of the magnetic and electric fields are derived. The kinetic-energy distribution function for accelerated particles is derived for particles flowing past the neutral line. These analytic derivations are supported by computer simulations, in which the relativistic equations of motion for single test particles are numerically solved and the orbits and kinetic-energy gains of the particles are obtained. A number of simulations were performed and one parameter at a time was varied. Applications of the results to magnetic-neutral-line regions in space physics and astrophysics are possible.

Deeg, Hans-Jorg↗
DOE OSTI2017

Cluster formation in precompound nuclei in the time-dependent framework

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16 O + 16 O, 40 Ca + 16 O, 40 Ca + 40 Ca , and 16,18 O + 12 C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16 O + 16 O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18 O + 12 C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Examining the justification for the introduction of a fermion localization function

Becke and Edgecombe suggested in 1990 a theoretical tool to describe electron localization in atoms and molecules, an idea which was borrowed by a large number of nuclear theorists since 2011 to describe nucleon localization in nuclear systems. I argue here that these arguments are highly questionable and cannot be used in interacting systems where effects beyond the naive mean field or the simple Hartree-Fock framework are important and the inclusion of correlations induced by particle interactions is necessary in order to introduce such a localization function. Furthermore, I also describe several aspects of the exchange and irreducible two-body density matrices, which depend on the character and strength of the two-particle interaction and which can be useful in justifying the derivation of an appropriate energy density functional.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Spectral Single and Double Power-law Formation by Sequential Particle Acceleration in Flare Magnetic Islands

Spectral single and double power laws are common in high-energy phenomena, such as solar flares and solar energetic particles, including ground level enhancement events. It is not clear what determines the energy breaks and spectral indexes of these power laws. Here, we will describe a first-principles model of pitch-angle and energy distribution function evolution, which produces power laws and provides physical interpretation for such spectral features (Guidoni et al. 2022, ApJ). In this model, a prescribed fraction of particles sequentially “hops” between shrinking magnetic islands (accelerators) formed by flare reconnection. Each accelerator increases particles’ energies by a modest amount, but particles must visit only a few accelerators to increase their energies by orders of magnitude. Data from global magnetohydrodynamic simulations of an eruptive flare/coronal mass ejection provide ambient conditions for the evolving particle distributions. We will also describe the fully analytic method for forming and interpreting power laws, which requires only a few constrained physical parameters of the acceleration region and is independent of the acceleration model, as well as preliminary results extending the analytical model to the formation of double power laws.

S E Guidoni↗
DOE OSTI2017

Ab initio calculations of exciton effects in optical spectra of an α-B{sub 12} crystal

The dielectric functions and energy loss spectrum of electrons of a rhombohedral α-B{sub 12} crystal are studied both in the single-particle and many-particle approximations using Bethe–Salpeter equations. The opposite roles of different contributions to exciton effects are discussed. The anisotropy of dielectric functions is shown, which demonstrates their high sensitivity with respect to the three-dimensional packing of icosahedrons. The influence of the coherent mixing of electronic and exciton states on the redistribution of oscillator strengths is found. The position of the plasmon of valence electrons and the high-frequency permittivity are found to be consistent with experimental data. The correlation between the distribution of oscillator strengths and features of the density of electronic states is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

MINERvA Measurement of Neutrino Charged-Current Cross Section Ratios of Nuclei C, Fe, and Pb to CH at Energies of a Few GeV

The MINERvA experiment is designed to measure neutrino cross sections for different nuclei using substantially similar fiducial and tracking environments. This allows for reduced systematics in the ratio to better see the evolution of the cross section with the size of the nucleus. The first such result is an inclusive charged current cross section ratio as a function of energy from and the kinematic quantity Bjorken x for nuclei Pb, Fe, and C relative to plastic scintillator CH. The measurement is made for neutrino energies from 2 to 20 GeV. In the past, charged lepton scattering ratios of heavier nuclei to deuterium have revealed interesting structure such as the EMC effect. These ratios were restricted to purely deep inelastic scattering data whereas these ratios to different nuclei in MINERvA are sensitive to the elastic scattering as well as resonance production regions. Significant deviations from the baseline scattering model are observed, and suggest new theory work to investigate these ratios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Homogeneous ice nucleation in an ab initio machine-learning model of water

Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles calculations have so far proven prohibitively expensive. Here, we circumvent this difficulty by using an efficient machine-learning model trained on density-functional theory energies and forces. We compute nucleation rates at atmospheric pressure, over a broad range of supercoolings, using the seeding technique and systems of up to hundreds of thousands of atoms simulated with ab initio accuracy. The key quantity provided by the seeding technique is the size of the critical cluster (i.e., a size such that the cluster has equal probabilities of growing or melting at the given supersaturation), which is used together with the equations of classical nucleation theory to compute nucleation rates. We find that nucleation rates for our model at moderate supercoolings are in good agreement with experimental measurements within the error of our calculation. We also study the impact of properties such as the thermodynamic driving force, interfacial free energy, and stacking disorder on the calculated rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗