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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2022

X 17 boson and the H 3 ( p , e + e – ) He 4 and He 3 ( n , e + e – ) He 4 processes: A theoretical analysis

The present work deals with e + – e – pair production in the four-nucleon system. We first analyze the process as a purely electromagnetic one in the context of a state-of-the-art approach to nuclear strong-interaction dynamics and nuclear electromagnetic currents, derived from chiral effective field theory ( χ EFT ) . Next, we examine how the exchange of a hypothetical low-mass boson would impact the cross section for such a process. We consider several possibilities, that this boson is either a scalar, pseudoscalar, vector, or axial particle. The ab initio calculations use exact hyperspherical-harmonics methods to describe the bound state and low-energy spectrum of the A = 4 continuum, and they fully account for initial state interaction effects in the 3 + 1 clusters. While electromagnetic interactions are treated to high orders in the chiral expansion, the interactions of the hypothetical boson with nucleons are modeled in leading-order χ EFT (albeit, in some instances, selected subleading contributions are also accounted for). We also provide an overview of possible future experiments probing pair production in the A = 4 system at a number of candidate facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2011

Designing a Distributed Space Systems Simulation in Accordance with the Simulation Interoperability Standards Organization (SISO)

Simulations are essential for engineering design. These virtual realities provide characteristic data to scientists and engineers in order to understand the details and complications of the desired mission. A standard development simulation package known as Trick is used in developing a source code to model a component (federate in HLA terms). The runtime executive is integrated into an HLA based distributed simulation. TrickHLA is used to extend a Trick simulation for a federation execution, develop a source code for communication between federates, as well as foster data input and output. The project incorporates international cooperation along with team collaboration. Interactions among federates occur throughout the simulation, thereby relying on simulation interoperability. Communication through the semester went on between participants to figure out how to create this data exchange. The NASA intern team is designing a Lunar Rover federate and a Lunar Shuttle federate. The Lunar Rover federate supports transportation across the lunar surface and is essential for fostering interactions with other federates on the lunar surface (Lunar Shuttle, Lunar Base Supply Depot and Mobile ISRU Plant) as well as transporting materials to the desired locations. The Lunar Shuttle federate transports materials to and from lunar orbit. Materials that it takes to the supply depot include fuel and cargo necessary to continue moon-base operations. This project analyzes modeling and simulation technologies as well as simulation interoperability. Each team from participating universities will work on and engineer their own federate(s) to participate in the SISO Spring 2011 Workshop SIW Smackdown in Boston, Massachusetts. This paper will focus on the Lunar Rover federate.

Cowen, Benjamin↗
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kinetic modeling of neutral transport for a continuum gyrokinetic code

In this work we present the first-of-its-kind coupling of a continuum full- f gyrokinetic turbulence model with a 6D continuum model for kinetic neutrals, carried out using the Gkeyll code. Our objective is to improve the first-principle understanding of the role of neutrals in plasma fueling, detachment, and their interaction with edge plasma profiles and turbulence statistics. Our model includes only atomic hydrogen and incorporates electron-impact ionization, charge exchange, and wall recycling. These features have been successfully verified with analytical predictions and benchmarked with the DEGAS2 Monte Carlo neutral code. We carry out simulations for a scrape-off layer (SOL) with simplified geometry and National Spherical Torus Experiment parameters. We compare these results to a baseline simulation without neutrals and find that neutral interactions reduce the normalized density fluctuation levels and associated skewness and kurtosis, while increasing auto-correlation times. A flatter density profile is also observed, similar to the SOL density shoulder formation in experimental scenarios with high fueling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Cyber Physical Grid-Interactive Distributed Energy Resources Control for VPP Dispatch and Regulation: Preprint

This paper presents a cyber-physical algorithm for grid interactive DER control to enable two features of Virtual Power Plants (VPPs) dispatch and grid voltage regulation, considering the communication and security impacts. We first formulate the DER dispatch problem as a real-time, iterative, and grid-interactive DER control problem. Thereafter, we consider a probabilistic traffic model to characterize packet delays and loss in a communication network, and study how the delays enter the process of information exchange among the grid measurement units, local DER controllers and the grid control center that coordinately execute this dispatch algorithm. Finally, we propose a cyber-physical grid-interactive DER control algorithm using the previous message strategy. The tracking and regulation capabilities of this proposed algorithm can be made immune to the asynchrony resulting from the communications network traffic. We carry out simulations to show possible numerical instabilities and sensitivities of the tracking and regulation capabilities on the proposed strategy. Our results exhibit that the uncertainties of the underlying communications infrastructure must be considered in the control algorithm for the VPP tracking and regulation capabilities of any DER in a generic Cyber-Physical System (CPS).

co-simulation↗
DOE OSTI2021

Characterizing the localization of organic C on mineral surfaces: a correlative microscopy/spectroscopy approach

It is estimated that organic carbon (OC) in soils exceeds the amount of OC in atmosphere and in vegetation pools combined.1 Given the current changes in climate and increasing temperatures in the environment, the fraction of OC sequestered in soils and sediments is more sensitive to decomposition and release as CO 2 in the atmosphere. Evidence implies that sorption and association of dissolved OC with inorganic soil components, i.e., soil minerals, is a key mechanism that contributes to stabilization and retention of OC in soil environment. Studies have shown a direct correlation between sorption of dissolved OC and soil mineral surface properties and their surface area. In addition, properties of organic compounds such as chemical structure and functional groups play a significant role in interaction of dissolved organic species with mineral surfaces. Association of OC with minerals via ligand exchange reactions, polyvalent tertiary bonding, or complexation with metal ions, is found to be preferential and dependent on the organic compounds’ functional groups.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain

The binding affinity of nicotinoids to the binding residues of the a4ß2 variant of the nicotinic acetylcholine receptor (nAChR) was identified as a strong predictor of the nicotinoid’s addictive character. Using ab-iniito calculations for model binding pockets of increasing size comprising of 3, 6, and 14 amino acids (3AA, 6AA, and 14AA) that are derived from the crystal structure, the differences in binding affinity of 6 nicotinoids, namely nicotine (NIC), nornicotine (NOR), anabasine (ANB), anatabine (ANT), myosmine (MYO), and cotinine (COT) were correlated to their previously reported doses required for increases in intracranial self-stimulation (ICSS) thresholds, a metric for their addictive function. By employing the many body decomposition, the differences in the binding affinities of the various nicotinoids could be attributed mainly to the proton exchange energy between the Pyridine and non-Pyridine rings of the nicotinoids and the interactions between them and a handful of proximal amino acids, namely Trp156, Trpß57, Tyr100, and Tyr204. Interactions between the guest nicotinoid and the amino acids of the binding pocket were found to be mainly classical in nature, except for those between the nicotinoid and Trp156. The larger pockets were found to model binding structures more accurately and predicted the addictive character of all nicotinoids while smaller models, which are more computationally feasible, would only predict the addictive character of nicotinoids that are similar to nicotine. Here, the present study identifies the binding affinity of the guest nicotinoid to the host binding pocket as a strong descriptor of the nicotinoid’s addiction potential and as such it can be employed as a fast screening technique for the potential addiction of nicotine analogs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Soil Biogenic Volatile Organic Compound Flux in a Mixed Hardwood Forest: Net Uptake at Warmer Temperatures and the Importance of Mycorrhizal Associations

Abstract Biogenic volatile organic compounds (bVOCs) play important roles in ecological interactions and Earth system processes, yet the biological and physical processes that drive soil bVOC exchanges remain poorly understood. In temperate forests, nearly all tree species associate with arbuscular mycorrhizal (AM) or ectomycorrhizal (ECM) fungi. Given well‐established differences in soil biogeochemistry between AM‐dominated and ECM‐dominated stands, we hypothesized that bVOC exchanges with the atmosphere would differ between soils from the two stand types. We measured bVOC fluxes at the soil‐atmosphere interface in plots dominated by AM‐ and ECM‐associated trees in a deciduous forest in south‐central Indiana, USA during the early and late vegetative growing season. Soils in both AM‐ and ECM‐dominated plots were a net bVOC sink following leaf‐out and were a greater bVOC sink or smaller source at warmer soil temperatures ( T s ). The flux of different bVOCs from ECM plots was often related to soil water content in addition to T s . Methanol dominated total bVOC fluxes, and ECM soils demonstrated greater uptake relative to AM‐dominated plots, on the order of 170 nmol m −2 hr −1 during the early growing season. Our results demonstrate the importance of soil dynamics characterized by mycorrhizal associations to bVOC dynamics in forested ecosystems and emphasize the need to study bidirectional soil bVOC uptake and emission processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Cobalt-based pyroxenes: A new playground for Kitaev physics

Recent advances in the study of cobaltites have unveiled their potential as a promising platform for realizing Kitaev physics in honeycomb systems and the Ising model in weakly coupled chain materials. In this manuscript, we explore the magnetic properties of pyroxene SrCoGe 2 O 6 using a combination of neutron scattering, ab initio methods, and linear spin-wave theory. Through careful examination of inelastic neutron scattering powder spectra, we propose a modified Kitaev model to accurately describe the twisted chains of edge-sharing octahedra surrounding Co 2+ ions. The extended Kitaev–Heisenberg model, including a significant anisotropic bond-dependent exchange term with K/|J| = 0.96, is identified as the key descriptor of the magnetic interactions in SrCoGe 2 O 6 . Furthermore, our heat capacity measurements reveal an effect of an external magnetic field (approximately 13 T) which shifts the system from a fragile antiferromagnetic ordering with T N = 9 K to a field-induced state. We argue that pyroxenes, particularly those modified by substituting Ge with Si and its less extended p orbitals, emerge as a platform for the Kitaev model. This opens up possibilities for advancing our understanding of Kitaev physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1972

Effects of diffusion impairment on O2 and CO2 time courses in pulmonary capillaries.

Simultaneous time courses for O2 and CO2 exchange along the capillary have been calculated for homogeneous lungs, allowing for O2-CO2 interactions, dissolved O2, and chemical reaction rates. As diffusing capacity (Dl) was reduced, the transfer of CO2 and O2 was impaired by similar amounts, in spite of the 20-fold greater diffusing capacity for CO2. The reason why CO2 is affected so much is that the slope of the content against partial pressure is so much greater in blood than tissue for this gas. Because of the shapes of their respective dissociation curves, O2 transfer was most affected at normal ventilation-perfusion ratios, whereas CO2 was most affected at high ratios. Exercise exaggerated the impairment of transfer of both gases.

Wagner, P. D.↗
NASA NTRS1988

A four-layer model for the heat budget of homogeneous land surfaces

The present model envisions the heat balance of a homogeneous land surface in terms of available energy, a set of driving potentials, and parameters for the physical state of the soil and vegetation. Two unique features of the model are: (1) the expression of the interaction of evaporation from the soil and from foliage by changes in the value of the saturation vapor pressure deficit of air in the canopy (the conclusions of this interaction being consistent with field observations); and (2) the treatment of sensible and latent heat exchange between the atmosphere and a soil consisting of two discrete layers.

Choudhury, B. J.↗
NASA NTRS1988

Wind-Wave-Current Tank Research Facility usage and status

This summary is to provide information as to: (1) research activities, and (2) facilities status of the wind-wave-current tank research facility located at the GSFC/WFF. Research Activities include: (1) Wave-Turbulence Interaction; (2) Velocity Structure Below Waves; (3) Short-Wave Modification by Long-Waves; (4) Wind-Wave Generation Time Scale; (5) Wave-Current Interaction; (6) Rain Effects on Microwave Scattering from the Sea-Surface; and (7) Gas Exchange Rates versus Scatterometer Power.

Bliven, L. F.↗
NASA NTRS1992

The NASA-IGES geometry data visualizer

NIGESview, an interactive software tool for reading, viewing, and translating geometry data available in the Initial Graphics Exchange Specification (IGES) format, is described. NIGESview is designed to read a variety of IGES entities, translate some of the entities, graphically view the data, and output a file in a specific IGES format. The software provides a modern graphical user interface and is designed in a modular fashion so developers can utilize all or part of the code in their grid generation software for computational fluid dynamics.

Blake, Matthew W.↗
NASA NTRS2022

Warming, Increase in Precipitation, and Irrigation Enhance Greening in High Mountain Asia

High-Mountain Asia (HMA) exhibits one of the highest increases in vegetation greenness on Earth, subsequently influencing the exchange of water and energy between the land surface and the atmosphere. Given the strong interactions between the hydrosphere, the biosphere, and the cryosphere, understanding the drivers of greening in this highly complex region with significant land cover heterogeneity is essential to assess the changes in the regional water budget. Here we perform a holistic multivariate remote sensing analysis to simultaneously examine the primary components of the terrestrial water cycle from 2003 to 2020 and decipher the principal drivers of greening in HMA. We identified three drivers of greening: (1) precipitation drives greening in mid and low elevation areas covered by evergreen and mixed forests (e.g., Irrawaddy basin), (2) decreases in snow enhance greening in most of the hydrologic basins, and (3) irrigation induces greening in irrigated lands (Ganges-Brahmaputra and Indus).

Fadji Zaouna Maina↗
NASA NTRS2022

Impact of Clouds and Blowing Snow on Surface and Atmospheric Boundary Layer Properties over Dome C, Antarctica

Clouds and blowing snow (BLSN) occur frequently over Antarctica, where it is critical to understand their feedbacks to surface and atmospheric boundary layer processes. Dome C, an elevated East Antarctic station, dominated by lengthy periods of surface longwave (LW) radiative cooling, is selected to reveal cloud and BLSN impacts within a largely stable environment. The sky condition is classified as clear, cloudy, or BLSN, using 3 years of Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations satellite data. Co-located and contemporaneous in situ observations are used to investigate the relationship of sky condition with surface and atmospheric boundary layer thermal structure, focusing on seasonal variability. Results show that increased downwelling LW radiation from clouds abate surface radiative cooling losses, contributing to warming during all seasons. An increase of 3°C in the mean surface air temperature is observed during spring, whereas, a more dramatic rise (around 10°C), due to accompanying large-scale subsidence, is observed during fall and winter in association with clouds. For all seasons, the wind speed and wind speed shear are strongest during BLSN events, and the surface-based inversion is weakened by cooling which peaks in a shallow above-surface turbulent layer. The stronger background stability during fall and winter seasons, restricts turbulence and BLSN depths generally to the lowest tens of meters. The Earth's cryosphere is among the most rapidly evolving yet least well-observed regions, and knowledge of clouds and BLSN interactions with the typical stable atmospheric boundary layer can help further understand energy and moisture exchanges.

CALIPSO↗
DOE OSTI2022

Three-Electrode Study of Electrochemical Ionomer Degradation Relevant to Anion-Exchange-Membrane Water Electrolyzers

Among existing water electrolysis (WE) technologies, anion-exchange-membrane water electrolyzers (AEMWEs) show promise for low-cost operation enabled by the basic solid-polymer electrolyte used to conduct hydroxide ions. The basic environment within the electrolyzer, in principle, allows the use of non-platinum-group metal catalysts and less-expensive cell components compared to acidic-membrane systems. Nevertheless, AEMWEs are still underdeveloped, and the degradation and failure modes are not well understood. To improve performance and durability, supporting electrolytes such as KOH and K 2 CO 3 are often added to the water feed. The effect of the anion interactions with the ionomer membrane (particularly other than OH – ), however, remains poorly understood. We studied three commercial anion-exchange ionomers (Aemion, Sustainion, and PiperION) during oxygen evolution (OER) at oxidizing potentials in several supporting electrolytes and characterized their chemical stability with surface-sensitive techniques. We analyzed factors including the ionomer conductivity, redox potential, and pH tolerance to determine what governs ionomer stability during OER. Specifically, we discovered that the oxidation of Aemion at the electrode surface is favored in the presence of CO 3 2– /HCO 3 – anions perhaps due to the poor conductivity of that ionomer in the carbonate/bicarbonate form. Sustainion tends to lose its charge-carrying groups as a result of electrochemical degradation favored in basic electrolytes. PiperION seems to be similarly negatively affected by a pH drop and low carbonate/bicarbonate conductivity under the applied oxidizing potential. Furthermore, the insight into the interactions of the supporting electrolyte anions with the ionomer/membrane helps shed light on some of the degradation pathways possible inside of the AEMWE and enables the informed design of materials for water electrolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗