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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Excited state of protonated benzene and toluene

We present photo-fragmentation electronic spectra of the simplest protonated aromatic molecules, protonated benzene and toluene, recorded under medium resolution conditions and compared with the photo-fragmentation spectrum of protonated pyridine. Despite the resolution and cold temperature achieved in the experiment, the electronic spectra of protonated benzene and toluene are structure-less, thus intrinsically broadened. This is in agreement with the large geometrical changes and the fast dynamic toward internal conversion predicted by ab initio calculations for protonated benzene [Rode et al., J. Phys. Chem. A 113, 5865–5873 (2009)].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Investigation of inelastic electron tunneling spectra of metal-molecule-metal junctions fabricated using direct metal transfer method

We measured the inelastic electron tunneling spectroscopy (IETS) characteristics of metal-molecule-metal junctions made with alkanethiolate self-assembled monolayers. The molecular junctions were fabricated using a direct metal transfer method, which we previously reported for high-yield metal-molecule-metal junctions. The measured IETS data could be assigned to molecular vibration modes that were determined by the chemical structure of the molecules. We also observed discrepancies and device-to-device variations in the IETS data that possibly originate from defects in the molecular junctions and insulating walls introduced during the fabrication process and from the junction structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

On the relationship of flare size and particle anisotropy in solar gamma-ray flares

The effects of radiation directivity on the interpretation of SMM gamma-ray flare observations. If the electron anisotropy is independent of flare size, the size distribution of 300 keV-1 Mev flare is much flatter than that of X-ray flares. This implies that larger flares have, on average, harder electron spectra. Distributions of electrons strongly peaked downward into the solar photosphere are not consistent with the data.

Dermer, Charles D.↗
DOE OSTI2018

Measurements of runaway electron synchrotron spectra at high magnetic fields in Alcator C-Mod

We report in the Alcator C-Mod tokamak, runaway electron (RE) experiments have been performed during low density, flattop plasma discharges at three magnetic fields: 2.7, 5.4, and 7.8 T, the last being the highest field to-date at which REs have been generated and measured in a tokamak. Time-evolving synchrotron radiation spectra were measured in the visible wavelength range (λ ≈ 300 –1000 nm) by two absolutely-calibrated spectrometers viewing co- and counter-plasma current directions. In this paper, a test particle model is implemented to predict momentum-space and density evolutions of REs on the magnetic axis and q = 1, 3/2, and 2 surfaces. Drift orbits and subsequent loss of confinement are also incorporated into the evolution. These spatiotemporal results are input into the new synthetic diagnostic SOFT which reproduces experimentally-measured spectra. For these discharges, it is inferred that synchrotron radiation dominates collisional friction as a power loss mechanism and that RE energies decrease as magnetic field is increased. Additionally, the threshold electric field for RE generation, as determined by hard x-ray and photo-neutron measurements, is compared to current theoretical predictions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Fermi -LAT Observations of High-energy Behind-the-limb Solar Flares

We report on the Fermi -LAT detection of high-energy emission from the behind-the-limb (BTL) solar flares that occurred on 2013 October 11, and 2014 January 6 and September 1. The Fermi -LAT observations are associated with flares from active regions originating behind both the eastern and western limbs, as determined by STEREO . All three flares are associated with very fast coronal mass ejections (CMEs) and strong solar energetic particle events. We present updated localizations of the >100 MeV photon emission, hard X-ray (HXR) and EUV images, and broadband spectra from 10 keV to 10 GeV, as well as microwave spectra. We also provide a comparison of the BTL flares detected by Fermi -LAT with three on-disk flares and present a study of some of the significant quantities of these flares as an attempt to better understand the acceleration mechanisms at work during these occulted flares. We interpret the HXR emission to be due to electron bremsstrahlung from a coronal thin-target loop top with the accelerated electron spectra steepening at semirelativistic energies. The >100 MeV gamma-rays are best described by a pion-decay model resulting from the interaction of protons (and other ions) in a thick-target photospheric source. The protons are believed to have been accelerated (to energies >10 GeV) in the CME environment and precipitate down to the photosphere from the downstream side of the CME shock and landed on the front side of the Sun, away from the original flare site and the HXR emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

MODULATION OF GALACTIC ELECTRONS IN THE HELIOSPHERE DURING THE UNUSUAL SOLAR MINIMUM OF 2006–2009: A MODELING APPROACH

The last solar minimum activity period, and the consequent minimum modulation conditions for cosmic rays, was unusual. The highest levels of Galactic protons were recorded at Earth in late 2009 in contrast to expectations. A comprehensive model was used to study the proton modulation for the period from 2006 to 2009 in order to determine what basic processes were responsible for solar modulation during this period and why it differs from proton modulation during previous solar minimum modulation periods. This established model is now applied to studying the solar modulation of electron spectra as observed for 80 MeV–30 GeV by the PAMELA space detector from mid-2006 to the end of 2009. Over this period the heliospheric magnetic field had decreased significantly until the end of 2009 while the waviness of the heliospheric current sheet decreased moderately and the observed electron spectra increased by a factor of ∼1.5 at 1.0 GeV to ∼3.5 at 100 MeV. In order to reproduce the modulation evident from seven consecutive semesters, the diffusion coefficients had to increase moderately while maintaining the basic rigidity dependence. It is confirmed that the main diffusion coefficients are independent of rigidity below ∼0.5 GV, while the drift coefficient had to be reduced below this value. The 2006–2009 solar minimum epoch indeed was different than previously observed minima, at least since the beginning of the space exploration era. This period could be called “diffusion-dominated” as was also found for the modulation of protons.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

Many physical phenomena must be accounted for to accurately model solution-phase optical spectra line shapes, from the sampling of chromophore-solvent configurations to the electronic-vibrational transitions leading to vibronic fine structure. Here we thoroughly explore the role of nuclear quantum effects, direct and indirect solvent effects, and vibronic effects in the computation of the optical spectrum of the aqueously solvated anionic chromophores of green fluorescent protein (GFP) and photoactive yellow protein (PYP). By analyzing the chromophore and solvent configurations, the distributions of vertical excitation energies, the absorption spectra computed within the ensemble approach, and the absorption spectra computed within the ensemble plus zero-temperature Franck-Condon approach, we introduce how solvent, nuclear quantum effects, and vibronic transitions alter the optical absorption spectra. We discover that including nuclear quantum effects in the sampling of chromophore-solvent configurations using ab initio path integral molecular dynamics simulations leads to improved spectral shapes through three mechanisms. The three mechanisms that lead to line shape broadening and a better description of the high-energy tail are softening of heavy atom bonds in the chromophore that couple to the optically bright state, widening the distribution of vertical excitation energies from more diverse solvation environments, and redistributing spectral weight from the 0-0 vibronic transition to higher energy vibronic transitions when computing the Franck-Condon spectrum in a frozen solvent pocket. The absorption spectra computed using the combined ensemble plus zero-temperature Franck-Condon approach yield significant improvements in spectral shape and width compared to spectra computed with the ensemble approach. Using the combined approach with configurations sampled from path integral molecular dynamics trajectories presents a significant step forward in accurately modeling the absorption spectra of aqueously solvated chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K{sub 2}DNABT) is a nitrogen rich (50.3% by weight, K{sub 2}C{sub 2}N{sub 12}O{sub 4}) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K{sub 2}DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b<a<c) from pressure dependent structural properties. The predicted equilibrium bulk modulus reveals that K{sub 2}DNABT is softer than toxic lead azide and harder than the most sensitive cyanuric triazide. A complete assignment of all the vibrational modes has been made and compared with the available experimental results. The calculated zone center IR and Raman frequencies show a blue-shift which leads to a hardening of the lattice upon compression. In addition, we have also calculated the electronic structure and absorption spectra using recently developed Tran Blaha-modified Becke Johnson potential. It is found that K{sub 2}DNABT is a direct band gap insulator with a band gap of 3.87 eV and the top of the valence band is mainly dominated by 2p-states of oxygen and nitrogen atoms. K{sub 2}DNABT exhibits mixed ionic (between potassium and tetrazolate ions) and covalent character within tetrazolate molecule. The presence of ionic bonding suggests that the investigated compound is relatively stable and insensitive than covalent primaries. From the calculated absorption spectra, the material is found to decompose under ultra-violet light irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ab initio constructed diabatic surfaces of NO{sub 2} and the photodetachment spectra of its anion

A thorough investigation has been performed for electronic structure, topological effect, and nuclear dynamics of NO{sub 2} molecule, where the adiabatic potential energy surfaces (PESs), conical intersections between the ground (X{sup 2}A{sub 1}) and the first excited state (A{sup 2}B{sub 2}), and the corresponding non-adiabatic coupling terms between those states are recalculated [Chem. Phys. 416, 11 (2013)] to achieve enough accuracy in dynamics. We employ beyond Born-Oppenheimer theory for these two state sub-Hilbert space to carry out adiabatic to diabatic transformation (ADT) to obtain the ADT angles and thereby, to construct single-valued, smooth, and continuous diabatic PESs. The analytic expressions for the adiabatic PESs and ADT angles are provided to represent a two-state three-mode diabatic Hamiltonian of NO{sub 2} for performing nuclear dynamics to calculate the photo-electron spectra of its anion. It appears that not only Jahn-Teller type coupling but also Renner-Teller interaction contributes significantly on the overall spectrum. The coupling between the electronic states (X{sup 2}A{sub 1} and A{sup 2}B{sub 2}) of NO{sub 2} is essentially through the asymmetric stretching mode, where the functional form of such interaction is distinctly symmetric and non-linear.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Design of an Yb-169 source optimized for gold nanoparticle-aided radiation therapy

Purpose: To find an optimum design of a new high-dose rate ytterbium (Yb)-169 brachytherapy source that would maximize the dose enhancement during gold nanoparticle-aided radiation therapy (GNRT), while meeting practical constraints for manufacturing a clinically relevant brachytherapy source. Methods: Four different Yb-169 source designs were considered in this investigation. The first three source models had a single encapsulation made of one of the following materials: aluminum, titanium, and stainless steel. The last source model adopted a dual encapsulation design with an inner aluminum capsule surrounding the Yb-core and an outer titanium capsule. Monte Carlo (MC) simulations using the Monte Carlo N-Particle code version 5 (MCNP5) were conducted initially to investigate the spectral changes caused by these four source designs and the associated variations in macroscopic dose enhancement across the tumor loaded with gold nanoparticles (GNPs) at 0.7% by weight. Subsequent MC simulations were performed using the EGSnrc and NOREC codes to determine the secondary electron spectra and microscopic dose enhancement as a result of irradiating the GNP-loaded tumor with the MCNP-calculated source spectra. Results: Effects of the source filter design were apparent in the current MC results. The intensity-weighted average energy of the Yb-169 source varied from 108.9 to 122.9 keV, as the source encapsulation material changed from aluminum to stainless steel. Accordingly, the macroscopic dose enhancement calculated at 1 cm away from the source changed from 51.0% to 45.3%. The sources encapsulated by titanium and aluminum/titanium combination showed similar levels of dose enhancement, 49.3% at 1 cm, and average energies of 113.0 and 112.3 keV, respectively. While the secondary electron spectra due to the investigated source designs appeared to look similar in general, some differences were noted especially in the low energy region (<50 keV) of the spectra suggesting the dependence of the photoelectron yield on the atomic number of source filter material, consistent with the macroscopic dose enhancement results. A similar trend was also shown in the so-called microscopic dose enhancement factor, for example, resulting in the maximum values of 138 and 119 for the titanium- and the stainless steel-encapsulated Yb-169 sources, respectively. Conclusions: The current results consistently show that the dose enhancement achievable from the Yb-169 source is closely related with the atomic number (Z) of source encapsulation material. While the observed range of improvement in the dose enhancement may be considered moderate after factoring all uncertainties in the MC results, the current study provides a reasonable support for the encapsulation of the Yb-core with lower-Z materials than stainless steel, for GNRT applications. Overall, the titanium capsule design can be favored over the aluminum or dual aluminum/titanium capsule designs, due to its superior structural integrity and improved safety during manufacturing and clinical use.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2015

Synthesis of nanoparticles in helium droplets—A characterization comparing mass-spectra and electron microscopy data

Micrometer sized helium droplets provide an extraordinary environment for the growth of nanoparticles. The method promises great potential for the preparation of core-shell particles as well as one-dimensional nanostructures, which agglomerate along quantum vortices, without involving solvents, ligands, or additives. Using a new apparatus, which enables us to record mass spectra of heavy dopant clusters (>10{sup 4} amu) and to produce samples for transmission electron microscopy simultaneously, we synthesize bare and bimetallic nanoparticles consisting of various materials (Au, Ni, Cr, and Ag). We present a systematical study of the growth process of clusters and nanoparticles inside the helium droplets, which can be described with a simple theoretical model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The time-resolved photoelectron spectrum of toluene using a perturbation theory approach

A theoretical study of the intra-molecular vibrational-energy redistribution of toluene using time-resolved photo-electron spectra calculated using nuclear quantum dynamics and a simple, two-mode model is presented. Calculations have been carried out using the multi-configuration time-dependent Hartree method, using three levels of approximation for the calculation of the spectra. The first is a full quantum dynamics simulation with a discretisation of the continuum wavefunction of the ejected electron, whilst the second uses first-order perturbation theory to calculate the wavefunction of the ion. Both methods rely on the explicit inclusion of both the pump and probe laser pulses. The third method includes only the pump pulse and generates the photo-electron spectrum by projection of the pumped wavepacket onto the ion potential energy surface, followed by evaluation of the Fourier transform of the autocorrelation function of the subsequently propagated wavepacket. The calculations performed have been used to study the periodic population flow between the 6a and 10b16b modes in the S{sub 1} excited state, and compared to recent experimental data. We obtain results in excellent agreement with the experiment and note the efficiency of the perturbation method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1975

Impulsive solar flare X-rays greater than 10 keV and some characteristics of cosmic gamma-ray bursts

Observations of impulsive solar flare X-rays greater than 10 keV are summarized and their interpretation in terms of nonthermal and thermal electron spectra is discussed. This is followed by a brief consideration of models of the hard X-ray source and the requirements of the electron acceleration process during the flash phase of solar flares. Finally, the characteristics of the recently discovered cosmic gamma-ray bursts are compared with those of the impulsive solar X-ray bursts. If both types of emissions are interpreted as bremsstrahlung from energetic electrons, then the electron spectra must be widely different in the two cases. For example, in case of solar flares, most of the energy is carried by electrons with energies of about 5 keV. On the other hand, electrons with kinetic energy of about 300 keV carry most of the energy in the cosmic source.

Kane, S. R.↗
NASA NTRS2013

Discrete Kinetic Eigenmode Spectra of Electron Plasma Oscillations in Weakly Collisional Plasma: A Numerical Study

It has been demonstrated that in the presence of weak collisions, described by the Lenard-Bernstein collision operator, the Landau-damped solutions become true eigenmodes of the system and constitute a complete set. We present numerical results from an Eulerian Vlasov code that incorporates the Lenard-Bernstein collision operator. The effect of the collisions on the numerical recursion phenomenon seen in Vlasov codes is discussed. The code is benchmarked against exact linear eigenmode solutions in the presence of weak collisions, and a spectrum of Landau-damped solutions is determined within the limits of numerical resolution. Tests of the orthogonality and the completeness relation are presented.

Kinetic Eigenmode Spectra↗
DOE OSTI2023

Examination of decay heat measurements and their relevance for understanding the origin of the reactor antineutrino anomaly

Measurements of the decay energy released as a function of time following the thermal neutron induced fission of 235 U and 239,241 Pu were performed in the 1970s at Oak Ridge National Laboratory with the purpose of quantifying possible loss of coolant accident scenarios. The derivative of this decay energy with respect to time, known in technical parlance as decay heat, is mainly composed of two terms, that of the electrons produced together with antineutrinos in the $β$-minus decay of the neutron-rich fission products, and that of the $γ$ rays produced in the subsequent decay of excited nuclear levels. In this work we study if this extensive set of decay energy measurements can be used to assess the reactor antineutrino anomaly, that is, the approximately 5% deficit of electron antineutrinos produced by nuclear reactors, first deduced by Mention and collaborators in 2011, and observed by the major reactor antineutrino experiments since. Furthermore, with the assistance of nuclear databases, we are able to obtain the ratio of electron spectra under equilibrium conditions for 235 U to 239 Pu, in better agreement with the lower trend recently reported by Kopeikin and collaborators, as well as those for 235 U to 241 Pu and 241 Pu to 239 Pu, which do not agree well with those measured at the Institut Laue-Langevin in the 1980s. We conclude that a new experimental campaign is needed to measure the electron spectra utilizing a high resolution and signal-to-noise-ratio electron spectrometer and a highly precise fission normalization procedure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Photosensitivity of p-type black Si field emitter arrays

We have investigated the properties of black Si field emitter arrays under strong electric fields and laser illumination. A low onset field of 1.8 MV/m for an emission current of 1 nA was obtained. A pronounced saturation region of the dark and photo-enhanced current was observed, which provided a short-term stability of 0.1% at 0.4 μA and 0.7% at 1.0 μA, respectively. As maximum value for the photosensitivity, an on-off current switching ratio of 43 reaching about 13 μA was achieved at a laser power of 15 mW. Electron spectra in the dark and under laser illumination are presented, showing a current and light-sensitive voltage drop across the emitters as well as hints for hot electron emission.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-T-84: Measurement and Monte-Carlo Simulation of Electron Phase Spaces Using a Wide Angle Magnetic Electron Spectrometer

Purpose: To measure and simulate well-defined electron spectra using a linear accelerator and a permanent-magnetic wide-angle spectrometer to test the performance of a novel reconstruction algorithm for retrieval of unknown electron-sources, in view of application to diagnostics of laser-driven particle acceleration. Methods: Six electron energies (6, 9, 12, 15, 18 and 21 MeV, 40cm × 40cm field-size) delivered by a Siemens Oncor linear accelerator were recorded using a permanent-magnetic wide-angle electron spectrometer (150mT) with a one dimensional slit (0.2mm × 5cm). Two dimensional maps representing beam-energy and entrance-position along the slit were measured using different scintillating screens, read by an online CMOS detector of high resolution (0.048mm × 0.048mm pixels) and large field of view (5cm × 10cm). Measured energy-slit position maps were compared to forward FLUKA simulations of electron transport through the spectrometer, starting from IAEA phase-spaces of the accelerator. The latter ones were validated against measured depth-dose and lateral profiles in water. Agreement of forward simulation and measurement was quantified in terms of position and shape of the signal distribution on the detector. Results: Measured depth-dose distributions and lateral profiles in the water phantom showed good agreement with forward simulations of IAEA phase-spaces, thus supporting usage of this simulation source in the study. Measured energy-slit position maps and those obtained by forward Monte-Carlo simulations showed satisfactory agreement in shape and position. Conclusion: Well-defined electron beams of known energy and shape will provide an ideal scenario to study the performance of a novel reconstruction algorithm using measured and simulated signal. Future work will increase the stability and convergence of the reconstruction-algorithm for unknown electron sources, towards final application to the electrons which drive the interaction of TW-class laser pulses with nanometer thin target foils to accelerate protons and ions to multi-MeV kinetic energy. Cluster of Excellence of the German Research Foundation (DFG) “Munich-Centre for Advanced Photonics”.

07 ISOTOPE AND RADIATION SOURCES↗