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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hard x-ray bursts observed in association with Rayleigh-Taylor instigated current disruption in a solar-relevant lab experiment

Here, measurements by multiple X-ray detectors show transient emission of a 1 μs pulse of non-mono-energetic ~6 keV X-rays by a cold, dense MHD-driven plasma jet. Because the collision mean free path is much smaller than the jet dimensions, the acceleration of particles to high energy was not expected. The X-ray pulse occurs when the jet undergoes a kink instability which accelerates the jet laterally so that a fast-growing secondary Rayleigh-Taylor instability is triggered which then breaks the jet. The jet breaking is correlated in time with several other fast changing phenomena. It is proposed that despite the short collision mean free path, an inductive electric field associated with this breaking accelerates a certain subgroup of electrons to keV energies without any of these electrons undergoing collisions. Moreover, it is proposed that after being accelerated to high energy, these fast electrons are suddenly decelerated via collisions and radiate X-rays.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Time-dependent wave front propagation simulation of a hard x-ray split-and-delay unit: Towards a measurement of the temporal coherence properties of x-ray free electron lasers

For the European x-ray free electron laser (XFEL) a split-and-delay unit based on geometrical wavefront beam splitting and multilayer mirrors is built which covers the range of photon energies from 5 keV up to 20 keV. Maximum delays between Δτ = ±2.5 ps at hν=20 keV and up to Δτ = ±23 ps at hν = 5 keV will be possible. Time-dependent wave-optics simulations have been performed by means of Synchrotron Radiation Workshop software for XFEL pulses at hν = 5 keV. The XFEL radiation was simulated using results of time-dependent simulations applying the self-amplified spontaneous emission code FAST. Main features of the optical layout, including diffraction on the beam splitter edge and optics imperfections measured with a nanometer optic component measuring machine slope measuring profiler, were taken into account. The impact of these effects on the characterization of the temporal properties of XFEL pulses is analyzed. An approach based on fast Fourier transformation allows for the evaluation of the temporal coherence despite large wavefront distortions caused by the optics imperfections. In this manner, the fringes resulting from time-dependent two-beam interference can be filtered and evaluated yielding a coherence time of τ c = 0.187 fs (HWHM) for real, nonperfect mirrors, while for ideal mirrors a coherence time of τ c = 0.191 fs (HWHM) is expected.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ultra-stable sub-meV monochromator for hard X-rays

A high-resolution silicon monochromator suitable for 21.541 keV synchrotron radiation is presented that produces a bandwidth of 0.27 meV. The operating energy corresponds to a nuclear transition in 151 Eu. The first-of-its-kind, fully cryogenic design achieves an energy-alignment stability of 0.017 meV r.m.s. per day, or a 100-fold improvement over other meV-monochromators, and can tolerate higher X-ray power loads than room-temperature designs of comparable resolution. This offers the potential for significantly more accurate measurements of lattice excitation energies using nuclear resonant vibrational spectroscopy if combined with accurate energy calibration using, for example, high-speed Doppler shifting. The design of the monochromator along with its performance and impact on transmitted beam properties are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Yield and Emplacement Depth Effects on Acoustic Signals from Buried Explosions in Hard Rock

Subterranean energy releases such as explosions and earthquakes may disturb the Earth-atmosphere interface, creating acoustic waves that can travel great distances. These waves provide a record of the ground motion directly above the event. The information they encode may provide critical insight into the depth and size of underground explosions, the sequence of events immediately before volcanic eruptions, and the magnitude of strong motion resulting from earthquakes. However, the effect of event size and burial depth on the resulting acoustic wave has not been explored in detail. The relationship between acoustic amplitude, frequency, and energy is investigated for a series of well-characterized underground chemical explosions in granite. Acoustic amplitude was found to vary linearly with explosive yield divided by emplacement depth. Peak acoustic frequency appears to be a function of explosive yield alone. The ratio of radiated acoustic energy to source energy had a relatively poor fit to yield, depth, and combinations thereof. These relationships suggest that acoustic analysis can be used to determine the size and depth of a buried explosion. The results presented here have particular relevance to the nuclear monitoring community, because depth is difficult to determine with seismic methods.

58 GEOSCIENCES↗