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Results for “ENERGY SPECTRA”

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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?

Simulation of electronic dynamics in realistically large molecular systems is a demanding task that has not yet achieved the same level of quantitative prediction already realized for its static counterpart. This is particularly true for processes occurring beyond the Born–Oppenheimer regime. Non-adiabatic molecular dynamics (NAMD) simulations suffer from two convoluted sources of error: numerical algorithms for dynamics and electronic structure calculations. While the former has gained increasing attention, particularly addressing the validity of ad hoc methodologies, the effect of the latter remains relatively unexplored. Indeed, the required accuracy for electronic structure calculations to reach quantitative agreement with experiment in dynamics may be even more strict than that required for static simulations. In this study, we address this issue by modeling the electronic energy transfer in a donor–acceptor–donor (D–A–D) molecular light harvesting system using fewest switches surface hopping NAMD simulations. In the studied system, time-resolved experimental measurements deliver complete information on spectra and energy transfer rates. Subsequent modeling shows that the calculated electronic transition energies are “sufficiently good” to reproduce experimental spectra but produce over an order of magnitude error in simulated dynamical rates. We further perform simulations using artificially shifted energy gaps to investigate the complex relationship between transition energies and modeled dynamics to understand factors affecting non-radiative relaxation and energy transfer rates.

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

Ab initio studies on structural and thermodynamic properties of magnetic Fe

The present work systematically investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe, i.e., FCC, BCC, and HCP, with the ab initio approach, considering various magnetic configurations. In general, the calculated energy vs. volume curves and phonon spectra agree well with previous calculations and the experimental data. In addition, their thermodynamic properties are estimated by the quasiharmonic approximation (QHA). Specifically, a superposition approach based on the latest Zentropy theory was utilized to predict magnetic transition temperatures and thermodynamic properties of pure Fe. With the ensemble of the partition function considering the multiplicity of each magnetic microstate, the current work successfully reproduced the Curie/Néel temperature and the Schottky anomaly of heat capacity in FCC, BCC, and HCP Fe purely based on the ab initio input, which exhibits good agreement with the experimental data and CALPHAD modeling.

36 MATERIALS SCIENCE↗
NASA NTRS1973

The high energy multicharged particle exposure of the microbial ecology evaluation device on board the Apollo 16 spacecraft

The high energy multicharged cosmic-ray-particle exposure of the Microbial Ecology Evaluation Device package on board the Apollo 16 spacecraft was monitored using cellulose nitrate, Lexan polycarbonate, nuclear emulsion, and silver chloride crystal nuclear-track detectors. The results of the analysis of these detectors include the measured particle fluences, the linear energy transfer spectra, and the integral atomic number spectrum of stopping particle density. The linear energy transfer spectrum is used to compute the fractional cell loss in human kidney (T1) cells caused by heavy particles. Because the Microbial Ecology Evaluation Device was better shielded, the high-energy multicharged particle exposure was less than that measured on the crew passive dosimeters.

Benton, E. V.↗
DOE OSTI2021

Electronic and optical properties of plutonium metal and oxides from Reflection Electron Energy Loss Spectroscopy

Reflection Electron Energy Loss Spectra (REELS) have been acquired on plutonium δ-Pu-Ga alloys, α-Pu 2 O 3 and PuO 2 . The position of the peaks attributable to the Pu 6p excitation can be used as ‘fingerprint’ for these species. X-ray Photoelectron Spectroscopy has been used to aid interpretation of the REELS spectra. The band gap of PuO 2 was determined from the onset of the energy loss in the REELS spectrum. The REELS data have been evaluated within the dielectric response theory by means of the QUEELS-ε(k, w)-REELS software. In this work, the Energy Loss Function, dielectric function, refractive index and extinction coefficient for these materials have been determined in the ultraviolet and extreme ultraviolet range and are compared to previously reported results.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Charged particle LET-spectra measurements aboard LDEF

The linear energy transfer (LET) spectra of charged particles was measured in the 5 to 250 keV/micron (water) interval with CR-39 and in the 250 to 1000 keV/micron (water) interval with polycarbonate plastic nuclear track detectors (PNTDs) under different shielding depths in the P0006 experiment. The optimal processing conditions were determined for both PNTDs in relation to the relatively high track densities due to the long term exposure in space. The total track density was measured over the selected samples, and tracks in coincidence on the facing surfaces of two detector sheets were selected for measuring at the same position on each sheet. The Short Range (SR) and Galactic Cosmic Ray (GCR) components were measured separately. The integral dose and dose rate spectra of charged particles are also given. The high LET portion of the LET spectra was measured with high statistical accuracy. This is a unique result of this experiment due to the low flux of this type of particle under typical shielding conditions.

Csige, I.↗
NASA NTRS1992

Charged particle LET-spectra measurements aboard LDEF

The linear energy transfer (LET) spectra of charged particles was measured in the 5 to 250 keV/micron (water) interval with CR-39 and in the 500 to 1500 keV/micron (water) interval with polycarbonate plastic nuclear track detectors (PNTDs) under different shielding depths in the P0006 experiment. The optimal processing conditions were determined for both PNTDs in relation to the relatively high track densities due to the long term exposure in space. The total track density was measured over the selected samples, and tracks in coincidence on the facing surfaces of two detector sheets were selected for measuring at the same position on each sheet. The short range (SR) and Galactic Cosmic Ray (GCR) components were measured separately with CR-39 PNTDs and the integral dose and dose rate spectra of charged particles were also determined. The high LET portion of the LET spectra was measured with polycarbonate PNTDs with high statistical accuracy. This is a unique result of this exposure due to the low flux of these types of particles for typical spaceflight durations. The directional dependence of the charged particles at the position of the P0006 experiment was also studied by four small side stacks which surrounded the main stack and by analyzing the dip angle and polar angle distributions of the measured SR and GCR particle tracks in the main stack.

Csige, I.↗
NASA NTRS1995

Predictions of LET spectra measured on LDEF

The linear energy transfer (LET) spectra measured by plastic (CR-39) detectors in Exp. P0006 on LDEF are much higher at high LET than expected from methods commonly used to predict LET spectra produced by the space ionizing radiation environment. This discrepancy is being investigated by examining modeling approximations used in the predictions, and some interim results are presented.

Armstrong, T. W.↗
NASA NTRS1991

HEAO 1 A-2 low-energy detector X-ray spectra of the Lupus Loop and SN 1006

The Lupus Loop and SN 1006 were observed by the A-2 low-energy detector proportional counters on the HEAO 1 satellite as part of the all-sky survey. As a result of a major advance in understanding of detector response and background accurate analysis of the data has become possible. Soft X-ray spectra for both supernova remnants were constructed from the PHA data taken during the scanning observations. Single-temperature and two-temperature Raymond-Smith models were fitted to the observed spectra. In addition, power-law and power-law plus one-temperature models were fitted to the spectrum of SN 1006. Only two-component models provide an adequate description for both Lupus Loop and SN 1006 spectra. The temperatures, column densities, and emission measures are significantly more accurate than previous results.

Leahy, D. A.↗
NASA NTRS1985

First-order shock acceleration in solar flares

The first order Fermi shock acceleration model is compared with specific observations where electron, proton, and alpha particle spectra are available. In all events, it is found that a single shock with a compression ratio as inferred from the low energy proton spectra can reasonably produce the full proton, electron, and alpha particle spectra. The model predicts that the acceleration time to a given energy will be approximately equal for electrons and protons and, for reasonable solar parameters, can be less than 1 sec to 100 MeV.

Ellison, D. C.↗
NASA NTRS1984

First-order Fermi shock acceleration in solar flares

The first-order Fermi shock acceleration model is compared with specific observations where electron, proton, and alpha particle spectra are available. In all events, it is found that a single shock with a compression ratio as inferred from the low-energy proton spectra can reasonably produce the full proton, electron, and alpha particle spectra. The model predicts that the acceleration time to a given energy will be approximately equal for electrons and protons and, for reasonable solar parameters, can be less than 1 sec to 100 MeV.

Ellison, D. C.↗
DOE OSTI2023

High-temperature self-energy corrections to x-ray absorption spectra

Effects of finite-temperature quasiparticle self-energy corrections on x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approximation up to temperatures T of order the Fermi temperature. To facilitate the calculations, we parametrize the quasiparticle self-energy using low-order polynomial fits. Here we show that temperature-driven decrease in the electron lifetime substantially broadens the spectra in the near-edge region with increasing T. However, the quasiparticle shift is most strongly modified near the onset of plasmon excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Fully energy-dependent HZETRN (a galactic cosmic-ray transport code)

For extended manned space missions, the radiation shielding design requires efficient and accurate cosmic-ray transport codes that can handle the physics processes in detail. The Langley Research Center galactic cosmic-ray transport code (HZETRN) is currently under development for such design use. The cross sections for the production of secondary nucleons in the existing HZETRN code are energy dependent only for nucleon collisions. The approximation of energy-independent, heavy-ion fragmentation cross section is now removed by implementing a mathematically simplified energy-dependent stepping formalism for heavy ions. The cross section at each computational grid is obtained by linear interpolation from a few tabulated data to minimize computing time. Test runs were made for galactic cosmic-ray transport through a liquid hydrogen shield and a water shield at solar minimum. The results show no appreciable change in total fluxes or computing time compared with energy-independent calculations. Differences in high LET (linear energy transfer) spectra are noted, however, because of the large variation in cross sections at the low-energy region. The high LET components are significantly higher in the new code and have important implications on biological risk estimates for heavy-ion exposure.

Shinn, Judy L.↗
DOE OSTI2020

Versailles Project on Advanced Materials and Standards interlaboratory study on intensity calibration for x-ray photoelectron spectroscopy instruments using low-density polyethylene

We report the results of a Versailles Project on Advanced Materials and Standards interlaboratory study on the intensity scale calibration of x-ray photoelectron spectrometers using low-density polyethylene (LDPE) as an alternative material to gold, silver, and copper. An improved set of LDPE reference spectra, corrected for different instrument geometries using a quartz-monochromated Al Kα x-ray source, was developed using data provided by participants in this study. Using these new reference spectra, a transmission function was calculated for each dataset that participants provided. When compared to a similar calibration procedure using the NPL reference spectra for gold, the LDPE intensity calibration method achieves an absolute offset of ~3.0% and a systematic deviation of ±6.5% on average across all participants. For spectra recorded at high pass energies (≥90 eV), values of absolute offset and systematic deviation are ~5.8% and ±5.7%, respectively, whereas for spectra collected at lower pass energies (<90 eV), values of absolute offset and systematic deviation are ~4.9% and ±8.8%, respectively; low pass energy spectra perform worse than the global average, in terms of systematic deviations, due to diminished count rates and signal-to-noise ratio. Differences in absolute offset are attributed to the surface roughness of the LDPE induced by sample preparation. We further assess the usability of LDPE as a secondary reference material and comment on its performance in the presence of issues such as variable dark noise, x-ray warm up times, inaccuracy at low count rates, and underlying spectrometer problems. In response to participant feedback and the results of the study, we provide an updated LDPE intensity calibration protocol to address the issues highlighted in the interlaboratory study. Finally, we also comment on the lack of implementation of a consistent and traceable intensity calibration method across the community of x-ray photoelectron spectroscopy (XPS) users and, therefore, propose a route to achieving this with the assistance of instrument manufacturers, metrology laboratories, and experts leading to an international standard for XPS intensity scale calibration.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Electron impact excitation of autoionising states of krypton

Energy-loss spectra of krypton in the region between 21 and 29 eV have been obtained at electron impact energies of 30, 60 and 100 eV. For each energy, the angular distribution of intensities has been measured at 5, 10 and 15 deg scattering angles. Assignments of spectral features found in this region are suggested and a comparison is made with previous measurements.

Srivastava, S. K.↗
NASA NTRS2011

Implications of X-Ray Observations for Electron Acceleration and Propagation in Solar Flares

High-energy X-rays and gamma-rays from solar flares were discovered just over fifty years ago. Since that time, the standard for the interpretation of spatially integrated flare X-ray spectra at energies above several tens of keV has been the collisional thick-target model. After the launch of the Reuven Ramaty High Energy Solar Spectroscopic Imager (RHESSI) in early 2002, X-ray spectra and images have been of sufficient quality to allow a greater focus on the energetic electrons responsible for the X-ray emission, including their origin and their interactions with the flare plasma and magnetic field. The result has been new insights into the flaring process, as well as more quantitative models for both electron acceleration and propagation, and for the flare environment with which the electrons interact. In this article we review our current understanding of electron acceleration, energy loss, and propagation in flares. Implications of these new results for the collisional thick-target model, for general flare models, and for future flare studies are discussed.

Holman, G. D.↗
DOE OSTI2021

Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus

The real-space Green's function code FEFF has been extensively developed and used for calculations of X-ray and related spectra, including X-ray absorption (XAS), X-ray emission (XES), inelastic X-ray scattering, and electron energy-loss spectra. The code is particularly useful for the analysis and interpretation of the XAS fine-structure (EXAFS) and the near-edge structure (XANES) in materials throughout the periodic table. Nevertheless, many applications, such as non-equilibrium systems, and the analysis of ultra-fast pump–probe experiments, require extensions of the code including finite-temperature and auxiliary calculations of structure and vibrational properties. To enable these extensions, we have developed in tandem a new version FEFF10 and new FEFF -based workflows for the Corvus workflow manager, which allow users to easily augment the capabilities of FEFF10 via auxiliary codes. This coupling facilitates simplified input and automated calculations of spectra based on advanced theoretical techniques. The approach is illustrated with examples of high-temperature behavior, vibrational properties, many-body excitations in XAS, super-heavy materials, and fits of calculated spectra to experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗