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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A study of nuclear structure of light nuclei at the electron–ion collider

Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and types of core clusters, and the presence of excess neutrons. Despite the prevalence of tightly bound cluster formations in low-lying states, understanding the correlation between clusters and their formation mechanisms remains incomplete. This exploring study investigates nuclear clustering at the electron–ion collider (EIC) using simulations based on the modified BeAGLE model. By simulating collisions involving e+ 9 Be, e+ 12 C, and e+ 16 O nuclei, we find that the average energy of particles and the system size ratios of particles at forward rapidity exhibit sensitivity to alpha clustering and its various configurations. These findings offer valuable insights into the dynamics of nuclear clustering and its implications for future studies at the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Scanning Probe Microscopy in the Information Age

Scanning probe microscopy (SPM) has brought scientific exploration, visualization, and control to nanoscale. A plethora of measurement approaches and techniques devised around SPM enabled probing structure and functionalities crucial for virtually all areas of science. While high-resolution electron microscopy techniques preceded scanning probes, SPM effectively opened the door to probing the structure–property relationship on length scales spanning 100s of micrometers down to a single atom. As the complexity of the material systems and the scientific questions increased, so too did the SPM techniques. Substantial efforts have been dedicated toward the development of better instrumentation platforms, probes, and novel spectroscopic measurements; however, many opportunities related to data processing and acquisition in SPM are just being realized now. This chapter will describe the recent progress in data-driven SPM by giving a broad overview of the field, the foundation of the scanning tunneling microscope (STM) and the atomic force microscope (AFM), as well as a description behind the operating principles and dynamic modes. A comprehensive overview of the multi-frequency techniques, Band excitation, and general acquisition mode SPM is given, setting the context for the application of big data, machine learning, and artificial intelligence in the field of dynamic SPM.

Collins, Liam↗
NASA NTRS1982

Antimisting kerosene atomization and flammability

Various parameters found to affect the flammability of antimisting kerosene (Jet A + polymer additive) are investigated. Digital image processing was integrated into a technique for measurement of fuel spray characteristics. This technique was developed to avoid many of the error sources inherent to other spray assessment techniques and was applied to the study of engine fuel nozzle atomization performance with Jet A and antimisting fuel. Aircraft accident fuel spill and ignition dynamics were modeled in a steady state simulator allowing flammability to be measured as a function of airspeed, fuel flow rate, fuel jet Reynolds number and polymer concentration. The digital imaging technique was employed to measure spray characteristics in this simulation and these results were related to flammability test results. Scaling relationships were investigated through correlation of experimental results with characteristic dimensions spanning more than two orders of magnitude.

Fleeter, R.↗
NASA NTRS1985

Satellite observations of 557.7 NM airglow as a diagnostic technique to study the dynamics of the lower thermosphere

Photometric observations of the airglow limb at 557.7 nm have been made from the ISIS 2 satellite since 1971. From an analysis of 32,000 airglow limb observations obtained during the first two years of operation, the major temporal and spatial characteristics of the night airglow have been identified. Maxima occur in mid-October and mid-April at all latitudes. There is a marked variation with latitude during the equinox periods, with peak intensities near 35 degrees in autumn and near 25 degrees in spring. It is possible to gain considerable insight into the behavior of the lower thermosphere by combining the airglow observations with a simple model of the photochemical and dynamical processes. In this way a pattern of the latitude and temporal variation of atomic oxygen concentration at the peak of the layer as well as the eddy diffusion in this altitude region have been inferred. The concentration of atomic oxygen shows midlatitude peaks near equinox, and minima about one month after solstice. Average values at midlatitudes are about 1.3 times those at the equator. The amplitude of the semiannual component is about 20% of the mean value at 35 degrees as compared to 10% at the equator, and the amplitude of 12-month component is about 12% at 35 deg and 5% at the equator. The semiannual component has a minimum that occurs approximately 3 weeks (plus or minus) after solstice at all latitudes, while the 12-month component peaks in the summer hemisphere at solstice (plus or minus 2 months).

Cogger, L. L.↗
NASA NTRS1986

Oxidation-resistant reflective surfaces for solar dynamic power generation in near Earth orbit

Reflective surfaces for space station power generation systems are required to withstand the atomic oxygen-dominated environment of near Earth orbit. Thin films of platinum and rhodium, which are corrosion resistant reflective metals, have been deposited by ion beam sputter deposition onto various substrate materials. Solar reflectances were then measured as a function of time of exposure to a RF-generated air plasma. Similarly, various protective coating materials, including MgF2, SiO2, Al2O3, and Si3N4, were deposited onto silver-coated substrates and then exposed to the plasma. Analysis of the films both before and after exposure by both ESCA and Auger spectroscopy was also performed. The results indicate that Pt and Rh do not suffer any loss in reflectance over the duration of the tests. Also, each of the coating materials survived the plasma environment. The ESCA and Auger analyses are discussed as well.

Gulino, D. A.↗
NASA NTRS1988

Contamination of the space station environment by vented chemicals

Gaseous materials vented from materials and life science experiments on the Space Station may have noticeable effects on the optical or plasma environment. The magnitude of the effects depends on: (1) rarefied gas dynamics; (2) photochemical reactions; and (3) airglow excitation mechanisms. In general, the effects from atomic species can be mitigated, but the disturbances resulting from venting of molecules like SF6, CO2 and C2H2 can be significant. The interaction of molecules with ambient plasma at orbital velocities should be studied with laboratory or space experiments.

Bernhardt, Paul A.↗
NASA NTRS1987

Oxidation-resistant reflective surfaces for solar dynamic power generation in near earth orbit

Reflective surfaces for Space Station power generation systems are required to withstand the atomic oxygen-dominated environment of near earth orbit. Thin films of platinum and rhodium, which are corrosion resistant reflective metals, have been deposited by ion beam sputter deposition onto various substrate materials. Solar reflectances were then measured as a function of time of exposure to a RF-generated air plasma.

Gulino, Daniel A.↗
NASA NTRS1988

The Clouds distributed operating system - Functional description, implementation details and related work

Clouds is an operating system in a novel class of distributed operating systems providing the integration, reliability, and structure that makes a distributed system usable. Clouds is designed to run on a set of general purpose computers that are connected via a medium-of-high speed local area network. The system structuring paradigm chosen for the Clouds operating system, after substantial research, is an object/thread model. All instances of services, programs and data in Clouds are encapsulated in objects. The concept of persistent objects does away with the need for file systems, and replaces it with a more powerful concept, namely the object system. The facilities in Clouds include integration of resources through location transparency; support for various types of atomic operations, including conventional transactions; advanced support for achieving fault tolerance; and provisions for dynamic reconfiguration.

Dasgupta, Partha↗
NASA NTRS1990

Research and technology, 1990

The annual report of the Marshall Space Flight Center for 1990 is presented. Brief summaries of research are presented for work in the fields of transportation systems, space systems, data systems, microgravity science, astronomy, astrophysics, solar physics, magnetospheric physics, atomic physics, aeronomy, Earth science and applications, propulsion technology, materials and processes, structures and dynamics, automated systems, space systems, and avionics.

Potter, P. Y.↗
NASA NTRS2005

Large Engine Technology Program. Task 22: Variable Geometry Concepts for Rich-Quench-Lean Combustors

The objective of the task reported herein was to define, evaluate, and optimize variable geometry concepts suitable for use with a Rich-Quench-Lean (RQL) combustor. The specific intent was to identify approaches that would satisfy High Speed Civil Transport (HSCT) cycle operational requirements with regard to fuel-air ratio turndown capability, ignition, and stability margin without compromising the stringent emissions, performance, and reliability goals that this combustor would have to achieve. Four potential configurations were identified and three of these were refined and tested in a high-pressure modular RQL combustor rig. The tools used in the evolution of these concepts included models built with rapid fabrication techniques that were tested for airflow characteristics to confirm sizing and airflow management capability, spray patternation, and atomization characterization tests of these models and studies that were supported by Computational Fluid Dynamics analyses. Combustion tests were performed with each of the concepts at supersonic cruise conditions and at other critical conditions in the flight envelope, including the transition points of the variable geometry system, to identify performance, emissions, and operability impacts. Based upon the cold flow characterization, emissions results, acoustic behavior observed during the tests and consideration of mechanical, reliability, and implementation issues, the tri-swirler configuration was selected as the best variable geometry concept for incorporation in the RQL combustor evolution efforts for the HSCT.

Tacina, Robert R.↗
NASA NTRS2017

Recent Developments in X-Ray Diagnostics for Cryogenic and Optically Dense Coaxial Rocket Sprays

The mixing and atomization of propellants is often characterized by optically dense flow fields and complex breakup dynamics. In the development of propulsion systems, the complexity of relevant physics and the range of spatio-temporal scales often makes computational simulation impractical for full scale injector elements; consequently, continued research into improved systems for experimental flow diagnostics is ongoing. One area of non-invasive flow diagnostics which has seen widespread growth is using synchrotron based x-ray diagostics. Over the past 3 years, a series of water and cryogenic based experiments were performed at the Advanced Photon Source, Argonne National Lab, on a NASA in-house designed swirl co-axial rocket injector, designed for operation using liquid oxygen and liquid methane in support of Project Morpheus. A range of techniques, such as x-ray fluorescence and time-averaged radiography were performed providing qualitative and quantitative mass and phase distributions, and were complemented by investigations using time-resolved radiography and white beam imaging, which provided information on breakup and mixing dynamics. Results of these investigations are presented, and conclusions regarding the viability of x-ray based diagnostics are discussed.

Radke, Christopher D.↗
DOE OSTI2025

Meso-scale modeling of UO2 nuclear fuel to high burnup

To improve the economics of light water reactors for commercial nuclear energy generation, utility operators are seeking to obtain regulatory approval to run UO2 fuel to higher levels of burnup. One potential impediment to obtaining this approval is the phenomenon of fuel fragmentation, relocation, and dispersal (FFRD). FFRD can result when fuel experiences a rapid temperature transient, such as that occurring during a Loss Of Coolant Accident (LOCA). FFRD has historically been most associated with the rim region in UO2 fuel pellets, where the phenomenon of fragmentation is also referred to as pulverization due to the small size of the fragments. More recent evidence suggests that the so-called “dark zone” (due to its appearance in micrographs) that can be observed in the mid-radial regions of high burnup fuel is also susceptible to FFRD. Although empirical fuel performance models have been developed that can adequately predict pulverization in the rim region under typical LWR conditions, a scientific understanding of what underlies fuel restructuring and subsequent FFRD is lacking even in the rim region, and no models are currently available for the behavior the dark zone. To address these challenges, the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has employed a multi-scale modeling approach to improve scientific understanding and develop new fuel performance models. In this talk, I will focus on meso-scale efforts, which form a crucial link between atomic-scale and engineering-scale models. Phase-field modeling combined with cluster dynamics is used to predict the restructuring process in the rim region. Phase-field fracture modeling, informed by atomistic simulations, is used to predict the onset of pulverization in the rim region. Combining these techniques together allows the extent of rim pulverization to be predicted. The formation and evolution of the dark zone has also been simulated with the phase-field method, using an improved approach to vacancy source term parameterization. The work shows the important impact of microstructure on fuel performance.

fracture↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Impact of grain boundary and surface diffusion on predicted fission gas bubble behavior and release in UO 2 fuel

In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO 2 nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. Here, we begin with a comprehensive literature review of uranium vacancy and xenon atom diffusivity in UO 2 through the bulk, along GBs, and along surfaces. In our model we represent fast GB and surface diffusion using a heterogeneous diffusivity that is a function of the order parameters that represent bubbles and grains. We find that the GB diffusivity directly impacts the rate of gas release via GB transport, and that the GB diffusivity is likely below 104 times the lower value from Olander and van Uffelen. We also find that the surface diffusivity impacts bubble coalescence and mobility, and that the bubble surface diffusivity is likely below 10 -4 times the value from Zhou and Olander.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Atomic autoionization in the photo-dissociation of super-excited deuterated water molecules fragmenting into D + + O + + D

We present the relaxation dynamics of deuterated water molecules via autoionization, initiated by the absorption of a 61 eV photon, producing the very rare D + + O + + D breakup channel. We employ the COLd target recoil ion momentum spectroscopy method to measure the 3D momenta of the ionic fragments and emitted electrons from the dissociating molecule in coincidence. We interpret the results using the potential energy surfaces extracted from multi-reference configuration interaction calculations. The measured particle energy distributions can be related to a super-excited monocationic state located above the double ionization threshold of D 2 O. The autoionized electron energy shows a sharp distribution centered around 0.5 eV, which is a signature of the atomic oxygen autoionization occurring in the direct and sequential dissociation processes of D 2 O + * at a large internuclear distance. In this way, an O + radical fragment and a low-energy electron are created, both of which can trigger secondary reactions in their environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Single Iridium Atom Doped Ni 2 P Catalyst for Optimal Oxygen Evolution

Single-atom catalysts (SACs) with 100% active sites have excellent prospects for application in the oxygen evolution reaction (OER). However, further enhancement of the catalytic activity for OER is quite challenging, particularly for the development of stable SACs with overpotentials <180 mV. Here, we report an iridium single atom on Ni 2 P catalyst (Ir SA -Ni 2 P) with a record low overpotential of 149 mV at a current density of 10 mA·cm –2 in 1.0 M KOH. The Ir SA -Ni 2 P catalyst delivers a current density up to ∼28-fold higher than that of the widely used IrO 2 at 1.53 V vs RHE. Both the experimental results and computational simulations indicate that Ir single atoms preferentially occupy Ni sites on the top surface. The reconstructed Ir–O–P/Ni–O–P bonding environment plays a vital role for optimal adsorption and desorption of the OER intermediate species, which leads to marked enhancement of the OER activity. Additionally, the dynamic “top-down” evolution of the specific structure of the Ni@Ir particles is responsible for the robust single-atom structure and, thus, the stability property. In conclusion, this Ir SA -Ni 2 P catalyst offers novel prospects for simplifying decoration strategies and further enhancing OER performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗