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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Centrality definition in e + A collisions at the electron–ion collider

Here, in this work, we investigate the feasibility of defining centrality in electron–ion collisions at the electron–ion collider (EIC) by examining the correlation between the impact parameter and several observables, including total energy, total transverse momentum, and total number of particles. Using the BeAGLE Monte Carlo generator, we simulate e + Au and e + Ru collisions at different energies and analyze the correlation between the impact parameter and these observables across different kinematic regions. Our findings indicate that the correlation is weak in the central rapidity region but becomes stronger in the forward and far-forward rapidity regions. However, the correlation is not sufficiently robust to allow for precise centrality determination. We conclude that defining centrality in electron–ion collisions is more challenging than in ion–ion collisions, necessitating further studies to develop a robust centrality definition for the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1972

Propellant sidefeed-short pulse discharge thruster studies

The technique of feeding a solid propellant into the discharge from the sides of the discharge was evaluated. The thrust/power ratio could be significantly effected by the included angle of V-shaped propellants and by the electrode length. This result implies that when results are compared at the same specific impulse it is possible to obtain higher thrust efficiencies. In particular, it was found that for a given discharge energy the thrust/power ratio correlated with propellant mass. Increasing the integral simultaneously increases both the gas dynamic and electromagnetic thrust. An analytic expression was formulated for ablated mass which comprehensively describes experimental data in terms of geometry and electrical parameters. The correlation of the product impulse x specific impulse with discharge energy was also described. It is suggested that the reliability of dry energy storage capacitors does not equal the reliability of liquid impregnated units when the comparison is made at the same joules/Kg rating.

Palumbo, D. J.↗
NASA NTRS2020

Revisiting the Relationship between Atlantic Dust and Tropical Cyclone Activity using Aerosol Optical Depth Reanalyses: 2003-2018

Previous studies have noted a relationship between African dust and Atlantic tropical cyclone (TC) activity. However, due to the limitations of past dust analyses, the strength of this relationship remains uncertain. The emergence of aerosol reanalyses, including the Navy Aerosol Analysis and Prediction System (NAAPS) aerosol optical depth (AOD) reanalysis, NASA Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2), and ECMWF Copernicus Atmosphere Monitoring Service reanalysis (CAMSRA), enables an investigation of the relationship between African dust and TC activity over the tropical Atlantic and Caribbean in a consistent temporal and spatial manner for 2003–2018. Although June–July–August (JJA) 550 nm dust AOD (DAOD) from all three reanalysis products correlates significantly over the tropical Atlantic and Caribbean, the difference in DAOD magnitude between products can be as large as 60 % over the Caribbean and 20 % over the tropical North Atlantic. Based on the three individual reanalyses, we have created an aerosol multi-reanalysis consensus (MRC). The MRC presents overall better root mean square error over the tropical Atlantic and Caribbean compared to individual reanalyses when verified with ground-based AErosol RObotic NETwork (AERONET) AOD measurements. Each of the three individual reanalyses and the MRC have significant negative correlations between JJA Caribbean DAOD and seasonal Atlantic accumulated cyclone energy (ACE), while the correlation between JJA tropical North Atlantic DAOD and seasonal ACE is weaker. Possible reasons for this regional difference are provided. A composite analysis of 3 high-JJA-Caribbean-DAOD years versus 3 low-JJA-Caribbean-DAOD years reveals large differences in overall Atlantic TC activity. We also show that JJA Caribbean DAOD is significantly correlated with large-scale fields associated with variability in interannual Atlantic TC activity including zonal wind shear, mid-level moisture, and sea surface temperature (SST), as well as the El Niño–Southern Oscillation (ENSO) and the Atlantic Meridional Mode (AMM), implying confounding effects of these factors on the dust–TC relationship. We find that seasonal Atlantic DAOD and the AMM, the leading mode of coupled Atlantic variability, are inversely related and intertwined in the dust–TC relationship. Overall, DAOD in both the tropical Atlantic and Caribbean is negatively correlated with Atlantic hurricane frequency and intensity, with stronger correlations in the Caribbean than farther east in the tropical North Atlantic.

Dust particles↗
NASA NTRS1985

Latitude variation of recurrent MeV-energy proton flux enhancements in the heliocentric radial range 11 to 20 AU and possible correlation with solar coronal hole dynamics

Recurrent low energy (not less than 0.5 MeV) proton flux enhancements, reliable indicators of corotating plasma interaction regions in interplanetary space, have been observed on the Voyager 1 and 2 and Pioneer 11 spacecraft in the heliographic latitude range 2 deg S to 23 deg N and the heliocentric radial range 11 to 20 AU. After a period of rather high correlation between fluxes at different latitudes in early 1983, distinct differences develop. The evolution of the fluxes appears to be related to the temporal and latitudinal dynamics of solar coronal holes, suggesting that information about the latitudinal structure of solar wind stream sources propagates to these distances.

Christon, S. P.↗
NASA NTRS1999

Validation of Land-Surface Mosaic Heterogeneity in the GEOS DAS

The Mosaic Land-surface Model (LSM) has been included into the current GEOS Data Assimilation System (DAS). The LSM uses a more advanced representation of physical processes than previous versions of the GEOS DAS, including the representation of sub-grid heterogeneity of the land-surface through the Mosaic approach. As a first approximation, Mosaic assumes that all similar surface types within a grid-cell can be lumped together as a single'tile'. Within one GCM grid-cell, there might be 1 - 5 different tiles or surface types. All tiles are subjected to the grid-scale forcing (radiation, air temperature and specific humidity, and precipitation), and the sub-grid variability is a function of the tile characteristics. In this paper, we validate the LSM sub-grid scale variability (tiles) using a variety of surface observing stations from the Southern Great Plains (SGP) site of the Atmospheric Radiation Measurement (ARM) Program. One of the primary goals of SGP ARM is to study the variability of atmospheric radiation within a G,CM grid-cell. Enough surface data has been collected by ARM to extend this goal to sub-grid variability of the land-surface energy and water budgets. The time period of this study is the Summer of 1998 (June I - September 1). The ARM site data consists of surface meteorology, energy flux (eddy correlation and bowen ratio), soil water observations spread over an area similar to the size of a G-CM grid-cell. Various ARM stations are described as wheat and alfalfa crops, pasture and range land. The LSM tiles considered at the grid-space (2 x 2.5) nearest the ARM site include, grassland, deciduous forests, bare soil and dwarf trees. Surface energy and water balances for each tile type are compared with observations. Furthermore, we will discuss the land-surface sub-grid variability of both the ARM observations and the DAS.

Bosilovich, Michael G.↗
DOE OSTI2023

Loose Belt Fault Detection and Virtual Flow Meter Development Using Identified Data-driven Energy Model for Fan Systems

An energy model that correlates fan airflow, head, speed, and system power input is essential to detect device faults and optimize control strategies in fan systems. Since the application of variable-frequency drives (VFDs) makes the motor-efficiency data published by manufacturers inapplicable for VFD–motor–fan systems, the fan efficiency and drive (belt–motor–VFD) efficiency must be identified for each individual system to obtain accurate energy models. The objectives of this paper are to identify an energy model of existing VFD–motor–fan systems using available experimental data and demonstrate its applications in loose belt fault detection and virtual airflow meter development for optimal control. First, an approach is developed to identify the fan head, fan efficiency, and drive-efficiency curves using available fan head, speed, and system power input as well as temporarily measured airflow rate without measuring shaft power. Then, the energy model is identified for an existing VFD–motor–fan system. Finally, the identified model is applied to detect the slipped belt faults and develop the virtual airflow meter. The experiment results reveal that the developed approach can effectively obtain the energy model of VFD–motor–fan systems and the model can be applied to effectively detect slipped belt faults and accurately calculate the fan airflow rate.

42 ENGINEERING↗
NASA NTRS2000

Solar Energy Deposition Rates in the Mesosphere Derived from Airglow Measurements: Implications for the Ozone Model Deficit Problem

We derive rates of energy deposition in the mesosphere due to the absorption of solar ultraviolet radiation by ozone. The rates are derived directly from measurements of the 1.27-microns oxygen dayglow emission, independent of knowledge of the ozone abundance, the ozone absorption cross sections, and the ultraviolet solar irradiance in the ozone Hartley band. Fifty-six months of airglow data taken between 1982 and 1986 by the near-infrared spectrometer on the Solar-Mesosphere Explorer satellite are analyzed. The energy deposition rates exhibit altitude-dependent annual and semi-annual variations. We also find a positive correlation between temperatures and energy deposition rates near 90 km at low latitudes. This correlation is largely due to the semiannual oscillation in temperature and ozone and is consistent with model calculations. There is also a suggestion of possible tidal enhancement of this correlation based on recent theoretical and observational analyses. The airglow-derived rates of energy deposition are then compared with those computed by multidimensional numerical models. The observed and modeled deposition rates typically agree to within 20%. This agreement in energy deposition rates implies the same agreement exists between measured and modeled ozone volume mixing ratios in the mesosphere. Only in the upper mesosphere at midlatitudes during winter do we derive energy deposition rates (and hence ozone mixing ratios) consistently and significantly larger than the model calculations. This result is contrary to previous studies that have shown a large model deficit in the ozone abundance throughout the mesosphere. The climatology of solar energy deposition and heating presented in this paper is available to the community at the Middle Atmosphere Energy Budget Project web site at http://heat-budget.gats-inc.com.

Mlynczak, Martin G.↗
DOE OSTI2026

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Microstructure‐Dependent Sodium Storage Mechanisms in Hard Carbon Anodes

Sustainable energy storage is essential to support the transition to renewables and meet the increasing demand for energy. Sodium‐ion batteries (NIBs) are attractive for grid‐scale energy storage due to the abundance and low cost of sodium, sustainability of other battery components, and electrochemical performance. Hard carbon (HC) is a leading anode material for NIBs, but its complex microstructure complicates the understanding of sodium storage mechanisms. Using X‐ray total scattering and density functional theory calculations, this study clarifies how HC's microstructural variations influence sodium storage across the slope (high potential) and plateau (low potential) regions of the potential capacity curve. In the slope region, sodium initially adsorbs at high‐binding energy defect sites and subsequently intercalates between graphene layers, adsorbing at low‐binding energy defect sites, correlating with different slopes observed during initial sodiation. Initial irreversibility arises from sodium trapping at surface defects and solid electrolyte interface formation. In the plateau region, sodium simultaneously intercalates and fills pores, influenced by pore size, interlayer spacing, and defect concentration. HCs with larger pore sizes form larger sodium clusters. In conclusion, the proposed mechanism underscores the role of microstructure engineering in enhancing HC performance and advancing NIBs for grid‐scale energy storage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ATOMIC AND MICROSTRUCTURAL ORIGINS OF STORED ENERGY RELEASE IN NEUTRON-IRRADIATED SILICON CARBIDE

Here, we employ a combination of advanced synchrotron-based scattering characterization techniques to understand and unravel the atomic origins of the colossal stored energy release in neutron irradiated silicon carbide. The quantification of the neutron irradiation-induced defects, and their impact on the structureproperty relationship is important for the design and safe operation of advanced fission and fusion reactors. Our experimental results show that the atomic structure in the as irradiated samples is significantly perturbed due to a large fraction of vacancy and interstitial type defects that lead to complex microstructures and additional components in the x-ray diffraction and pair distribution function results. We directly correlate the stored energy release to the recovery of the sub-lattices, with pair distribution function analysis highlighting that the carbon interstitial and vacancy-type defects contribute to stored energy more than those of silicon. We find these results to be striking and believe our discoveries to be timely and noteworthy given the technological importance of silicon carbide to the nuclear fission and fusion communities.

Sprouster, D.J.↗
DOE OSTI2021

Exploring the Grid Value of Offshore Wind Energy in Oregon

The significant offshore wind energy potential of Oregon faces several challenges, including a power grid which was not developed for the purpose of transmitting energy from the ocean. The grid impacts of the energy resource are considered through the lenses of (i) resource complementarity with Variable Renewable Energy resources; (ii) correlations with load profiles from the four balancing authorities with territory in Oregon; and (iii) spatial value to regional and coastal grids as represented through a production cost model of the Western Interconnection. The capacity implications of the interactions between offshore wind and the historical east-to-west power flows of the region are discussed. The existing system is shown to accommodate more than two gigawatts of offshore wind interconnections with minimal curtailment. Through three gigawatts of interconnection, transmission flows indicate a reduction of coastal and statewide energy imports as well as minimal statewide energy exports.

17 WIND ENERGY↗
NASA NTRS2024

Ejecta Management in a Safe Lithium Ion Battery Design

As lithium-ion battery energy densities continue to rise, managing the heat and pressure generated during failure events has become increasingly critical. Safety systems must effectively relieve pressure without releasing sparks, flames, or particulate matter, requiring robust filtration solutions. The challenge is compounded by the reduced free volume available for gas expansion in high-density designs, which increases the demands on these filters. While significant progress has been made through experimental studies and modeling efforts to understand the behavior of ejecta during battery failures, there remains a pressing need for practical, rule-of-thumb sizing parameters. These parameters would help correlate high-energy waste streams with appropriate filter design, ensuring reliable containment and safety. This talk will explore recent experimental findings in this area and discuss the potential pathways for developing these essential sizing guidelines.

Ejecta Management↗
DOE OSTI2020

Cross-correlation of Planck CMB lensing with DESI-like LRGs

ABSTRACT Cross-correlations between the lensing of the cosmic microwave background (CMB) and other tracers of large-scale structure provide a unique way to reconstruct the growth of dark matter, break degeneracies between cosmology and galaxy physics, and test theories of modified gravity. We detect a cross-correlation between Dark Energy Spectroscopic Instrument (DESI)-like luminous red galaxies (LRGs) selected from DECam Legacy Survey imaging and CMB lensing maps reconstructed with the Planck satellite at a significance of S/N = 27.2 over scales ℓmin = 30, ℓmax = 1000. To correct for magnification bias, we determine the slope of the LRG cumulative magnitude function at the faint limit as s = 0.999 ± 0.015, and find corresponding corrections of the order of a few per cent for $C^{\kappa g}_{\ell }, C^{gg}_{\ell }$ across the scales of interest. We fit the large-scale galaxy bias at the effective redshift of the cross-correlation zeff ≈ 0.68 using two different bias evolution agnostic models: a HaloFit times linear bias model where the bias evolution is folded into the clustering-based estimation of the redshift kernel, and a Lagrangian perturbation theory model of the clustering evaluated at zeff. We also determine the error on the bias from uncertainty in the redshift distribution; within this error, the two methods show excellent agreement with each other and with DESI survey expectations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗
DOE OSTI2023

Binding of carboxylate and water to monovalent cations

The interactions of carboxylate anions with water and cations are important for a wide variety of systems, both biological and synthetic. Here, in order to gain insight on properties of the local complexes, we apply density functional theory, to treat the complex electrostatic interactions, and investigate mixtures with varied numbers of carboxylate anions (acetate) and waters binding to monovalent cations, Li + , Na + and K + . The optimal structure with overall lowest free energy contains two acetates and two waters such that the cation is four-fold coordinated, similar to structures found earlier for pure water or pure carboxylate ligands. More generally, the complexes with two acetates have the lowest free energy. In transitioning from the overall optimal state, exchanging an acetate for water has a lower free energy barrier than exchanging water for an acetate. In most cases, the carboxylates are monodentate and in the first solvation shell. As water is added to the system, hydrogen bonding between waters and carboxylate O atoms further stabilizes monodentate structures. These structures, which have strong electrostatic interactions that involve hydrogen bonds of varying strength, are significantly polarized, with ChelpG partial charges that vary substantially as the bonding geometry varies. Overall, these results emphasize the increasing importance of water as a component of binding sites as the number of ligands increases, thus affecting the preferential solvation of specific metal ions and clarifying Hofmeister effects. Finally, structural analysis correlated with free energy analysis supports the idea that binding to more than the preferred number of carboxylates under architectural constraints are a key to ion transport.

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

Valley-Mediated Singlet- and Triplet-Polaron Interactions and Quantum Dynamics in a Doped WSe 2 Monolayer

In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form Fermi polaron quasiparticles. When there are two distinct Fermi seas, as is the case in WSe 2 , there are two flavors of lowest-energy (attractive) polarons—singlet and triplet—where the exciton is coupled to the Fermi sea in the same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves with doping density and determine the condition under which stable Fermi polarons form. Because of the large oscillator strength associated with these resonances, intrinsic quantum dynamics of polarons as well as valley coherence between coupled singlet- and triplet polarons occur on subpicosecond timescales. Surprisingly, we find that a dark-to-bright state conversion process leads to a particularly long-lived singlet polaron valley polarization, persisting up to 200–800 ps. Valley coherence between the singlet- and triplet polaron is correlated with their energy fluctuations. In conclusion, our finding provides valuable guidance for the electrical and optical control of spin and valley indexes in atomically thin semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Helical Organic and Inorganic Polymers

Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set ab initio electron-correlated methods on an equal footing with molecules. This article introduces an ab initio second-order many-body Green’s-function [MBGF(2)] method with nondiagonal, frequency-dependent Dyson self-energy for infinite helical polymers using screw-axis-symmetry-adapted Gaussian-spherical-harmonics basis functions. Together with the Gaussian-basis-set density-functional theory for energies, analytical atomic forces, translational-period force, and helical-angle force, it can compute correlated energy, quasiparticle energy bands, structures, and vibrational frequencies of an infinite helical polymer, which smoothly converge at the corresponding oligomer results. These methods can handle incommensurable structures, which have an infinite translational period and are hard to characterize by any other method, just as efficiently as commensurable structures. We apply them to polyethylene (2/1 helix), polyacetylene (Peierls’ system), and polytetrafluoroethylene (13/6 helix) to establish the quantitative accuracy of MBGF(2)/cc-pVDZ in simulating their (angle-resolved) ultraviolet photoelectron spectra, and of B3LYP/cc-pVDZ or 6-31G** in reproducing their structures, infrared and Raman band positions, phonon dispersions, and (coherent and incoherent) inelastic neutron scattering spectra. We then predict the same properties for infinitely catenated chains of nitrogen or oxygen and discuss their possible metastable existence under ambient conditions. They include planar zigzag polyazene (N2)x (Peierls’ system), 11/3-helical isotactic polyazane (NH)x, 9/4-helical isotactic polyfluoroazane (NF)x, and 7/2-helical polyoxane (O)x as potential high-energy-density materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗