Search NASA⌕ Search

SEARCH · Search NASA

Results for “energy function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,495 records · Page 83

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Role of isospin composition in low-energy nuclear fusion

We employ a microscopic approach that examines the impact of isospin dynamics on the process of low- energy nuclear fusion along an isotope chain and dependence on deformation. Our method utilizes the density constrained time-dependent Hartree-Fock theory (DC-TDHF), where isoscalar and isovector characteristics of the energy density functional (EDF) are examined in turn. This approach is applied to a series of fusion interactions of 176 Yb with increasingly neutron rich isotopes of calcium. By evaluating the contributions from the isoscalar and isovector components of the EDF, we look to quantify the influence of isospin composition on the conditions under which fusion is most likely to take place. Furthermore, our findings reveal that, in nonsymmetric systems, the isovector dynamics plays a significant role. Its typical effect is a reduction in the potential barrier, which turns into enhancement for neutron-rich systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Data-Driven Optimization of the Processing Window for 316H Components Fabricated Using Laser Powder Bed Fusion

The Advanced Materials and Manufacturing Technologies Program is focused on accelerating the development and deployment of advanced materials and components fabricated via additive manufacturing with a specific focus on laser powder bed fusion (LPBF). As an initial case study, the program has selected 316H stainless steel (SS) as an initial material around which to develop a code case development strategy. This strategy involves two parallel approaches: (1) an equivalency approach whereby round-robin testing across multiple collaborating laboratories demonstrates repeatability in processing and direct comparisons with conventional wrought 316H material and (2) a revolutionary approach to code qualification combining in situ data collection and high-fidelity modeling to capture, predict, and bound the performance of LPBF 316HSS components. As part of this campaign, this work package has initiated an extensive process optimization campaign across three laboratories, each printing variations of LPBF 316HSS using three different LPBF units (Concept Laser, EOS, and Renishaw). In FY23, ORNL has focused on unique experimental designs spanning wide ranges in energy inputs and turning knobs such as scan speed, laser power, hatch spacing, layer thickness, spot size, scan rotation, and more. On the Concept Laser M2, 72 different combinations of processing variables were investigated with duplicate samples and different powder compositions. In total, 252 samples were printed with combined in situ sensing data. A parallel design of experiments was conducted on the Renishaw AM400 with an additional 390 printed specimens for analysis. All 642 miniature specimens, each with unique features included in each print to capture geometry-related heterogeneity, were subjected to high-throughput x-ray computed tomography (XCT) analysis to enable the downselection of specific processing parameters of interest. Then, using electrical discharge machining (EDM), miniature tensile specimens were extracted for mechanical testing and microscopy investigations. From the analysis performed in FY23, it was found that powder composition drastically affects the resulting microstructure and mechanical performance of 316SS. Specifically, changing from 316L to 316HSS powder results in a wide range of grain sizes with varying degrees of preferred grain orientation, which increases as a function of energy density. It was also found that due to stored heat in thin fin–type features, large microstructural differences can be seen within one part printed with one set of processing parameters. These variations in microstructure features, including grain size, the nanoscale dislocation structure, and grain texture, will all affect the irradiation performance and high-temperature mechanical performance of LPBF 316HSS parts. Two sets of concept laser processing parameters, spanning both refined and columnar grain structures, were scaled to print larger 316H builds for campaign testing (high-temperature creep and irradiation). In addition, at least two optimized processing parameter sets were identified for the Renishaw AM400 for round-robin testing in FY24 with Argonne National Laboratory. Future work includes printing samples using identical parameters identified by partner institutions, providing material for corrosion and high-temperature mechanical testing, and continuing evaluations of heterogeneity in larger printed parts.

36 MATERIALS SCIENCE↗

Data-Driven Optimization of the Processing Window for 316H Components Fabricated Using Laser Powder Bed Fusion

The Advanced Materials and Manufacturing Technologies Program is focused on accelerating the development and deployment of advanced materials and components fabricated via additive manufacturing with a specific focus on laser powder bed fusion (LPBF). As an initial case study, the program has selected 316H stainless steel (SS) as an initial material around which to develop a code case development strategy. This strategy involves two parallel approaches: (1) an equivalency approach whereby round-robin testing across multiple collaborating laboratories demonstrates repeatability in processing and direct comparisons with conventional wrought 316H material and (2) a revolutionary approach to code qualification combining in situ data collection and high-fidelity modeling to capture, predict, and bound the performance of LPBF 316HSS components. As part of this campaign, this work package has initiated an extensive process optimization campaign across three laboratories, each printing variations of LPBF 316HSS using three different LPBF units (Concept Laser, EOS, and Renishaw). In FY23, ORNL has focused on unique experimental designs spanning wide ranges in energy inputs and turning knobs such as scan speed, laser power, hatch spacing, layer thickness, spot size, scan rotation, and more. On the Concept Laser M2, 72 different combinations of processing variables were investigated with duplicate samples and different powder compositions. In total, 252 samples were printed with combined in situ sensing data. A parallel design of experiments was conducted on the Renishaw AM400 with an additional 390 printed specimens for analysis. All 642 miniature specimens, each with unique features included in each print to capture geometry-related heterogeneity, were subjected to high-throughput x-ray computed tomography (XCT) analysis to enable the downselection of specific processing parameters of interest. Then, using electrical discharge machining (EDM), miniature tensile specimens were extracted for mechanical testing and microscopy investigations. From the analysis performed in FY23, it was found that powder composition drastically affects the resulting microstructure and mechanical performance of 316SS. Specifically, changing from 316L to 316HSS powder results in a wide range of grain sizes with varying degrees of preferred grain orientation, which increases as a function of energy density. It was also found that due to stored heat in thin fin–type features, large microstructural differences can be seen within one part printed with one set of processing parameters. These variations in microstructure features, including grain size, the nanoscale dislocation structure, and grain texture, will all affect the irradiation performance and high-temperature mechanical performance of LPBF 316HSS parts. Two sets of concept laser processing parameters, spanning both refined and columnar grain structures, were scaled to print larger 316H builds for campaign testing (high-temperature creep and irradiation). In addition, at least two optimized processing parameter sets were identified for the Renishaw AM400 for round-robin testing in FY24 with Argonne National Laboratory. Future work includes printing samples using identical parameters identified by partner institutions, providing material for corrosion and high-temperature mechanical testing, and continuing evaluations of heterogeneity in larger printed parts.

36 MATERIALS SCIENCE↗

Progress report on the ultra heavy cosmic ray experiment (AO178)

The Ultra Heavy Cosmic Ray Experiment (UHCRE) is based on a modular array of 192 side-viewing solid state nuclear track detector stacks. These stacks were mounted in sets of four in 48 pressure vessels employing sixteen peripheral Long Duration Exposure Facility (LDEF) trays. The extended duration of the LDEF mission has resulted in a greatly enhanced scientific yield from the UHCRE. The geometry factor for high energy cosmic ray nuclei, allowing for Earth shadowing, was 30 sq m-sr, giving a total exposure factor of 170 sq m-sr-y at an orbital inclination of 28.4 degrees. Scanning results indicate that about 3000 cosmic ray nuclei in the charge region with Z greater than 65 were collected. This sample is more than ten times the current world data in the field (taken to be the data set from the HEAO-3 mission plus that from the Ariel-6 mission) and is sufficient to provide the world's first statistically significant sample of actinide (Z greater than 88) cosmic rays. Results to date are presented including details of ultra-heavy cosmic ray nuclei, analysis of pre-flight and post-flight calibration events and details of track response in the context of detector temperature history. The integrated effect of all temperature and age related latent track variations cause a maximum charge shift of +/- 0.8 e for uranium and +/- 0.6 e for the platinum-lead group. The precision of charge assignment as a function of energy is derived and evidence for remarkably good charge resolution achieved in the UHCRE is considered. Astrophysical implications of the UHCRE charge spectrum are discussed.

Thompson, A.↗

Electrical characterization of the flowing afterglow of N{sub 2} and N{sub 2}/O{sub 2} microwave plasmas at reduced pressure

A cylindrical Langmuir probe was used to analyze the spatial distribution of the number density of positive ions and electrons as well as the electron energy distribution function (EEDF) in the flowing afterglow of a 6 Torr N{sub 2} and N{sub 2}/O{sub 2} plasma sustained by a propagating electromagnetic surface wave in the microwave regime. In pure N{sub 2} discharges, ion densities were in the mid 10{sup 14} m{sup −3} in the pink afterglow and in the mid 10{sup 12} m{sup −3} early in the late afterglow. In both pink and late afterglows, the ion population was much higher than the electron population, indicating non-macroscopically neutral media. The EEDF was close to a Maxwellian with an electron temperature of 0.5 ± 0.1 eV, except in the pink afterglow where the temperature rose to 1.1 ± 0.2 eV. This latter behavior is ascribed to N{sub 2} vibration-vibration pumping in the pink afterglow that increases the concentration of high N{sub 2} vibrational states and thus rises the electron temperature by vibration-electron collisions. After addition of small amounts of O{sub 2} in the nominally pure N{sub 2} discharge, the charged particles densities and average electron energy first strongly increased and then decreased with increasing O{sub 2} concentration. Based on these data and the evolution of the N{sub 2}{sup +}(B) band emission intensities, it is concluded that a significant change in the positive ion composition of the flowing afterglow occurs, going from N{sub 2}{sup +} in nominally pure N{sub 2} discharges to NO{sup +} after addition of trace amounts of O{sub 2} in N{sub 2}.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

4D Printing of Stretchable Supercapacitors via Hybrid Composite Materials

Stretchable supercapacitors (SCs) have attracted significant attention in developing power-independent stretchable electronic systems due to their intrinsic energy storage function and unique mechanical properties. Most current SCs are generally limited by their low stretchability, complicated fabrication process, and insufficient performance and robustness. This study presents a facile method to fabricate arbitrary-shaped stretchable electrodes via 4D printing of conductive composite from reduced graphene oxide, carbon nanotube, and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate. The electrode patterns of an arbitrary shape can be deposited onto prestretched substrates by aerosol-jet printing, then self-organized origami (ridge) patterns are generated after releasing the substrates from holding stretchers due to the mismatched strains. The stretchable electrodes demonstrate superior mechanical robustness and stretchability without sacrificing its outstanding electrochemical performance. The symmetric SC prototype possesses a gravimetric capacitance of ≈21.7 F g -1 at a current density of 0.5 A g -1 and a capacitance retention of ≈85.8% from 0.5 to 5 A g -1 . A SC array with arbitrary-shaped electrodes is also fabricated and connected in series to power light-emitting diode patterns for large-scale applications. Finally, the proposed method paves avenues for scalable manufacturing of future energy-storage devices with controlled extensibility and high electrochemical performance.

36 MATERIALS SCIENCE↗

Experimental observation of the plasma potential with the screening temperature

An experimental investigation of the Boltzmann relation in the plasma bulk region and the presheath region was performed at low pressure inductively coupled plasma with bi-Maxwellian distribution. The spatial profiles of the electron energy distribution function (EEDF) were measured from the discharge center to the plasma boundary with an ion mean free path scale. The screening temperature was derived from the Einstein relation and the bi-Maxwellian EEDFs, and it has the same expression as the electron temperature in the ion directed velocity to the sheath edge in plasmas with the bi-Maxwellian EEDFs. Radial variations of the ambipolar potential and the presheath potential were calculated with the screening temperature and compared with the obtained value from the spatially measured EEDFs. It was shown that the ambipolar potential and the presheath potential are governed by the screening temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effect of surface derived hydrocarbon impurities on Ar plasma properties

The authors report on Langmuir probe measurements that show that hydrocarbon surfaces in contact with Ar plasma cause changes of electron energy distribution functions due to the flux of hydrogen and carbon atoms released by the surfaces. The authors compare the impact on plasma properties of hydrocarbon species gasified from an etching hydrocarbon surface with injection of gaseous hydrocarbons into Ar plasma. They find that both kinds of hydrocarbon injections decrease electron density and slightly increase electron temperatures of low pressure Ar plasma. For low percentages of impurities (∼1% impurity in Ar plasma explored here), surface-derived hydrocarbon species and gas phase injected hydrocarbon molecules cause similar changes of plasma properties for the same number of hydrocarbon molecules injected into Ar with a decrease in electron density of ∼4%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effects of roughness and temperature on low-energy hydrogen positive and negative ion reflection from silicon and carbon surfaces

Angle-resolved energy distribution functions of positive and negative hydrogen ions produced from a rough-finished Si surface under 1 keV proton irradiation have been measured. The corresponding distribution from a crystalline surface and a carbon surface are also measured for comparison. Intensities of positive and negative ions from the rough-finished Si are substantially smaller than those from crystalline Si. The angular distributions of these species are broader for rough surface than the crystalline surface. No significant temperature dependence for positive and negative ion intensities is observed for all samples in the temperature range from 300 to 400 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optical characteristics and parameters of gas-discharge plasma in a mixture of mercury dibromide vapor with argon

Results are presented from studies of the optical characteristics and parameters of the plasma of a dielectric barrier discharge in a mixture of mercury dibromide vapor with argon—the working medium of an exciplex gas-discharge emitter. It is established that the partial pressures of mercury dibromide vapor and argon at which the average and pulsed emission intensities in the blue—green spectral region (λ{sub max} = 502 nm) reach their maximum values are 0.6 and 114.4 kPa, respectively. The electron energy distribution function, the transport characteristics, the specific power spent on the processes involving electrons, the electron density and temperature, and the rate constants for the processes of elastic and inelastic electron scattering from the molecules and atoms of the working mixture are determined by numerical simulation, and their dependences on the reduced electric field strength are analyzed. The rate constant of the process leading to the formation of exciplex mercury monobromide molecules for a reduced electric field of E/N = 20 Td, at which the maximum emission intensity in the blue—green spectral region was observed in this experiment, is found to be 8.1 × 10{sup −15} m{sup 3}/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fixed-Base Simulator Studies of the Ability of the Human Pilot to Provide Energy Management Along Abort and Deep-Space Entry Trajectories

A simulation study has been made to determine a pilot's ability to control a low L/D vehicle to a desired point on the earth with initial conditions ranging from parabolic orbits to abort conditions along the boost phase of a deep-space mission. The program was conducted to develop procedures which would allow the pilot to perform the energy management functions required while avoiding the high deceleration or skipout region and to determine the information display required to aid the pilot in flying these procedures. The abort conditions studied extend from a region of relatively high flight-path angles at suborbital velocities while leaving the atmosphere to a region between orbital and near-escape velocity outside the atmosphere. The conditions studied included guidance from suborbital and superorbital aborts as well as guidance following return from a deepspace mission. In this paper, the role of the human pilot?s ability to combine safe return abort procedures with guidance procedures has been investigated. The range capability from various abort and entry conditions is also presented.

PILOT↗

Peak Doctor v 1.0.0 Labview Version

PeakDoctor software works interactively with its user to analyze raw gamma-ray spectroscopic data. The goal of the software is to produce a list of energies and areas of all of the peaks in the spectrum, as accurately as possible. It starts by performing an energy calibration, creating a function that describes how energy can be related to channel number. Next, the software determines which channels in the raw histogram are in the Compton continuum and which channels are parts of a peak. Then the software fits the Compton continuum with cubic polynomials. The last step is to fit all of the peaks with Gaussian functions, thus producing the list.

Garner, Scott↗

Effect of adding small amount of inductive fields to O{sub 2}, Ar/O{sub 2} capacitively coupled plasmas

Electron energy distribution functions (EEDFs) of low pressure O{sub 2} plasma were measured by adding small amount of coil power in a capacitive discharge. When the plasma was generated by bias power only, the measured EEDF showed a bi-Maxwellian distribution. However, when a very small coil power (a few Watts) was added, the EEDF evolved abruptly into a Maxwellian distribution, while the electron density was decreased. In an Ar/O{sub 2} mixture discharge, this EEDF evolution to the Maxwellian was also observed at a relatively higher coil power. This abrupt change in EEDFs with a very small coil power appears to be attributed to a combined effect of collisionless heating by capacitive and induced electric fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tuning the Lifetimes of Photoinduced Deligation in a Metal–Organic Framework via Linker Functionalization

Recently photoinduced dynamic ligation in a metal–organic frameworks (MOFs) was reported, where a long-lived charge-transfer excited state (ca. 30 μs) featuring partial dissociation between the carboxylate linker and metal-based node was probed by time-resolved infrared (TRIR) spectroscopy. The study offers a new mechanistic perspective to evaluate the potential contribution from the excited state molecular configuration to the performance of MOF photocatalysts. In this work, by employing MIL-101(Fe) as the study platform, we have further explored the influence of intramolecular interactions on the stability of relevant excited states and demonstrated the effective tuning of their lifetimes through the incorporation of different functional groups into the system. The correlations between the varied excited state lifetimes and coordination configurations with specific functional groups (−NH 2 or −NO 2 ) was inferred from the analyses of infrared spectroscopic data and theoretical calculations, revealing the essential role of the intramolecular interactions (i.e., between the added functional groups and the carboxylate group) in the modulation of system energetics. Overall, the work presents a pathway to tune the excited state dynamics and expands the knowledge regarding the photoinduced dynamic ligation in carboxylate-based MOFs.

excited states↗

Comparison of various interpretation methods of the electric probe measurements in inductively coupled Ar and O{sub 2} plasmas

In low-pressure inductively coupled argon and oxygen discharges, the plasma density and electron temperature and the electron energy distribution function (EEDF) were obtained by using a cylindrical electric probe. The plasma densities were determined by various methods to interpret the probe current-voltage characteristic curve: the EEDF integration, the electron saturation current, the ion current at the floating potential, and the orbital-motion-limited (OML) ion current. Quite a good agreement exists between the plasma densities determined by various classical methods. Although the probe technique has some limitation in electronegative plasmas, the plasma densities determined from OML theory compare well with those measured by the ion saturation current at the floating potential in the oxygen discharges. In addition, the EEDFs of inductively coupled Ar and oxygen plasmas are observed to be nearly Maxwellian at the pressure range of 1-40 mTorr.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Initial results of a full kinetic simulation of RF H{sup −} source including Coulomb collision process

In order to evaluate Electron Energy Distribution Function (EEDF) more correctly for radio frequency inductively coupled plasma (RF-ICP) in hydrogen negative ion sources, the Electromagnetic Particle-In-Cell (EM-PIC) simulation code has been improved by taking into account electron-electron Coulomb collision. Binary collision model is employed to model Coulomb collision process and we have successfully modeled it. The preliminary calculation including Coulomb collision has been done and it is shown that Coulomb collision doesn’t have significant effects under the condition: electron density n{sub e} ∼ 10{sup 18} m{sup −3} and high gas pressure p{sub H{sub 2}} = 3 Pa, while it is necessary to include Coulomb collision under high electron density and low gas pressure conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗