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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 OSTI2013

Independent control of electron energy and density using a rotating magnetic field in inductively coupled plasmas

Effects of a rotating magnetic field (RMF) on the electron energy distribution function (EEDF) and on the electron density are investigated with the aim of controlling the radical composition of inductively coupled plasmas. By adjusting the RMF frequency and generation power, the desired electron density and electron energy shift are obtained. Consequently, the amount and fraction of high-energy electrons, which are mostly responsible for direct dissociation processes of raw molecules, will be controlled externally. This controllability, with no electrode exposed to plasma, will enable us to control radical components and their flux during plasma processing.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Control of plasma properties in a short direct-current glow discharge with active boundaries

To demonstrate controlling electron/metastable density ratio and electron temperature by applying negative voltages to the active (conducting) discharge wall in a low-pressure plasma with nonlocal electron energy distribution function, modeling has been performed in a short (lacking the positive-column region) direct-current glow discharge with a cold cathode. The applied negative voltage can modify the trapping of the low-energy part of the energetic electrons that are emitted from the cathode sheath and that arise from the atomic and molecular processes in the plasma within the device volume. These electrons are responsible for heating the slow, thermal electrons, while production of slow electrons (ions) and metastable atoms is mostly due to the energetic electrons with higher energies. Increasing electron temperature results in increasing decay rate of slow, thermal electrons (ions), while decay rate of metastable atoms and production rates of slow electrons (ions) and metastable atoms practically are unchanged. The result is in the variation of electron/metastable density ratio and electron temperature with the variation of the wall negative voltage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nanoscale Fluid Mechanics and Energy Conversion

Under nanoconfinement, fluid molecules and ions exhibit radically different configurations, properties, and energetics from those of their bulk counterparts. These unique characteristics of nanoconfined fluids, along with the unconventional interactions with solids at the nanoscale, have provided many opportunities for engineering innovation. With properly designed nanoconfinement, several nanofluidic systems have been devised in our group in the past several years to achieve energy conversion functions with high efficiencies. This review is dedicated to elucidating the unique characteristics of nanofluidics, introducing several novel nanofluidic systems combining nanoporous materials with functional fluids, and to unveiling their working mechanisms. In all these systems, the ultra-large surface area available in nanoporous materials provides an ideal platform for seamlessly interfacing with nanoconfined fluids, and efficiently converting energy between the mechanical, thermal, and electrical forms. These systems have been demonstrated to have great potentials for applications including energy dissipation/absorption, energy trapping, actuation, and energy harvesting. Their efficiencies can be further enhanced by designing efforts based upon improved understanding of nanofluidics, which represents an important addition to classical fluid mechanics. Through the few systems exemplified in this review, the emerging research field of nanoscale fluid mechanics may promote more exciting nanofluidic phenomena and mechanisms, with increasing applications by encompassing aspects of mechanics, materials, physics, chemistry, biology, etc.

Chen, X↗
DOE OSTI2014

Periodic subsystem density-functional theory

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

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

The vibrational spectrum of FeO{sub 2}{sup +} isomers—Theoretical benchmark and experiment

Infrared photodissociation is used to record the vibrational spectrum of FeO{sub 2}{sup +}(He){sub 2–4} which shows three bands at 1035, 980, and 506 cm{sup −1}. Quantum chemical multi-reference configuration interaction calculations (MRCISD) of structures and harmonic frequencies show that these bands are due to two different isomers, an inserted dioxo complex with Fe in the +V oxidation state and a side-on superoxo complex with Fe in the +II oxidation state. These two are separated by a substantial barrier, 53 kJ/mol, whereas the third isomer, an end-on complex between Fe{sup +} and an O{sub 2} molecule, is easily converted into the side-on complex. For all three isomers, states of different spin multiplicity have been considered. Our best energies are computed at the MRCISD+Q level, including corrections for complete active space and basis set extension, core-valence correlation, relativistic effects, and zero-point vibrational energy. The average coupled pair functional (ACPF) yields very similar energies. Density functional theory (DFT) differs significantly from our best estimates for this system, with the TPSS functional yielding the best results. The other functionals tested are BP86, PBE, B3LYP, TPSSh, and B2PLYP. Complete active space second order perturbation theory (CASPT2) performs better than DFT, but less good than ACPF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms

Orbital-free density functional theory (OFDFT) is a quantum-mechanics-based method that utilizes electron density as its sole variable. The main computational cost in OFDFT is the ubiquitous use of the fast Fourier transform (FFT), which is mainly adopted to evaluate the kinetic energy density functional (KEDF) and electron–electron Coulomb interaction terms. We design and implement a small-box FFT (SBFFT) algorithm to overcome the parallelization limitations of conventional FFT algorithms. We also propose real-space truncation of the nonlocal Wang–Teter KEDF kernel. The scalability of the SBFFT is demonstrated by efficiently simulating one full optimization step (electron density, energies, forces, and stresses) of 1,024,000 lithium (Li) atoms on up to 65,536 cores. We perform other tests using Li as a test material, including calculations of physical properties of different phases of bulk Li, geometry optimizations of nanocrystalline Li, and molecular dynamics simulations of liquid Li. All of the tests yield excellent agreement with the original OFDFT results, suggesting that the OFDFT-SBFFT algorithm opens the door to efficient first-principles simulations of materials containing millions of atoms.

Chemistry↗
DOE OSTI2018

Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

We have investigated electronic energy barriers for ethylene hydrogenation and C-H bond activation in transition-metal functionalized Zr-based nodes in the NU-1000 metalorganic framework using quantum Monte Carlo (QMC) simulations. We compare our QMC results with results using density-functional theory based schemes. The density functional theory calculations can have errors up to 20 kcal/mol compared to the QMC calculations, underestimating the energy barrier for some reactions, and overestimating the barrier for others. The hybrid functionals PBE0 and HSE06 generally perform best when compared with QMC, although they can still differ from the best QMC by 10 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

A measurement of the energy spectra of cosmic rays from 20 to 1000 GeV per amu

A group collaboration was made in the development of the Bristol University Gas Spectrometer number 4 (BUGS 4). The BUGS 4 detector is designed to measure the charge spectrum for species between oxygen and the iron peak as a function of energy per nucleon, between 20 and 1000 GeV/amu. It is particularly concerned with energies above 50 GeV/amu. The high energy component is considerably less affected by propagation through the interstellar medium than the lower energy component and is expected to approach the original charge spectrum of the source more closely. This information allows one to unravel the effects of cosmic ray production, acceleration, and propagation. The detector is described in total detail. The method of estimating the charge and energy of a cosmic ray depends on the energy of the particle. Calculations and experiments lead to the expectation of a nearly constant charge resolution of about 0.2 charge units over the whole energy range except 4.5 less than gamma less than 20. In this band, the experiment is insensitive to energy. A balloon flight is planned in 1993.

Gregory, John C.↗
DOE OSTI2018

Characterizing the modulation transfer function for X-ray radiography in high energy density experiments

Here, the Modulation Transfer Function ( MTF ) is an established means for characterizing imaging performance of X-ray radiography systems. We report on experiments using high energy, laser-driven X-ray radiography systems that assess performance using MTF values measured with the knife-edge projection method. The broadband, hard X-ray systems under study use line-projection imaging produced by narrowing the laser-generated X-ray source with a slit. We find that good contrast resolution can be achieved (the MTF = 0.5 at 75 μm wavelength) and that this performance is reproduced on different laser facilities. We also find that the MTF is sensitive both to the thickness of the line-projection slit and to the backing material thickness under the knife-edge. Both these sensitivities are due to a common mechanism, namely induced changes in the spectrally-averaged spatial widths of the X-ray source. The same line-projection system is also used on experimental campaigns measuring Rayleigh-Taylor instability growth by dynamically imaging sinusoidal, high Z micro-targets with wavelengths of 100 μm or less. By applying the measured MTF values to correct the ripple target contrast measurements, we can predict ripple growth to approximately 10% accuracy.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Bubble Relaxation Dynamics in Homopolymer DNA Sequences

Understanding the inherent timescales of large bubbles in DNA is critical to a thorough comprehension of its physicochemical characteristics, as well as their potential role on helix opening and biological function. In this work, we employ the coarse-grained Peyrard–Bishop–Dauxois model of DNA to study relaxation dynamics of large bubbles in homopolymer DNA, using simulations up to the microsecond time scale. By studying energy autocorrelation functions of relatively large bubbles inserted into thermalised DNA molecules, we extract characteristic relaxation times from the equilibration process for both adenine–thymine (AT) and guanine–cytosine (GC) homopolymers. Bubbles of different amplitudes and widths are investigated through extensive statistics and appropriate fittings of their relaxation. Characteristic relaxation times increase with bubble amplitude and width. We show that, within the model, relaxation times are two orders of magnitude longer in GC sequences than in AT sequences. Overall, our results confirm that large bubbles leave a lasting impact on the molecule’s dynamics, for times between 0.5–500 ns depending on the homopolymer type and bubble shape, thus clearly affecting long-time evolutions of the molecule.

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

First measurement of the nuclear-recoil ionization yield in silicon at 100 eV

We measured the nuclear--recoil ionization yield in silicon with a cryogenic phonon-sensitive gram-scale detector. Neutrons from a mono-energetic beam scatter off of the silicon nuclei at angles corresponding to energy depositions from 4 keV down to 100 eV, the lowest energy probed so far. The results show no sign of an ionization production threshold above 100 eV. These results call for further investigation of the ionization yield theory and a comprehensive determination of the detector response function at energies below the keV scale.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Electronic and dielectric properties of MoS{sub 2}-MoX{sub 2} heterostructures

We present a comparative study of electronic and dielectric properties of MoS{sub 2}−MoX{sub 2} heteostructures (where X=S, Se, Te) within the framework of density functional theory (DFT). Electronic band structure, real and imaginary part of dielectric function, electron energy loss spectra and static dielectric constant have been calculated for each system and compared with one another. A systematic decrease/increase in band gap/static dielectric constant is observed as the X changes from S to Te. These results provide a physical basis for the potential applications of these heterostructures in optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Imaging performance of annular apertures. VI - Limitations by optical surface deviations

The performance of optical systems is limited by imperfect optical surfaces that degrade the images below the level set by wave theoretical limits. The central irradiance functions are derived for slit and circular apertures with five distributions of wavefront errors and for a range of maximal wavefront deviations. For practical frequency of occurrence distributions of wavefront deviations, the point spread and the image energy integral functions are determined. Practical performances of optical systems are derived and performance limits discussed.

Tschunko, Hubert F. A.↗
DOE OSTI2021

Comparing different density-matrix expansions for long-range pion exchange

Empirical energy density functionals (EDFs) are generally successful in describing nuclear properties across the table of nuclides. But their limitations motivate using the density-matrix expansion (DME) to embed long-range pion interactions into a Skyrme functional. Recent results on the impact of the pion were both encouraging and puzzling, necessitating a careful re-examination of the DME implementation. In this study, we take the first steps, focusing on two-body scalar terms in the DME. Exchange energies with long-range one-pion contributions are well approximated by all DME implementations considered, with preference for variants that do not truncate at two derivatives in every EDF term. The use of the DME for chiral pion contributions is therefore supported by this investigation. For scalar-isovector energies it is important to treat neutrons and protons separately. The results are found to apply under broad conditions, although self-consistency is not yet tested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Field reversal in low pressure, unmagnetized radio frequency capacitively coupled argon plasma discharges

In general, the radio frequency (rf) electric field within a sheath points toward the metal electrode in low pressure, unmagnetized rf electropositive capacitively coupled plasma (CCP) glow discharges. This is due to the large ratio of electron to ion mobility and the formation of an ion sheath. In this work, we studied, using fully kinetic particle-in-cell simulations, a reversed electric field induced by the strong secondary electron emission during the phase of sheath collapse in a high-voltage rf-driven low pressure CCP glow discharge. We explored the transition behavior of the formation of field reversal as a function of driving voltage amplitude and found that field reversal starts to form at around 750 V, for a discharge with an electrode spacing of 4 cm at 10 mTorr argon pressure driven at 13.56 MHz. Accordingly, the energy distribution function of electrons incident on the electrode shows peaks from around 3 to 10 eV while varying the driving voltage from 150 to 2000 V, showing potentially beneficial effects in plasma material processing where relatively directional electrons are preferred to solely thermal diffusion electrons.

Physics↗
DOE OSTI2023

First Measurement of the Nuclear-Recoil Ionization Yield in Silicon at 100 eV

We measured the nuclear-recoil ionization yield in silicon with a cryogenic phonon-sensitive gram-scale detector. Neutrons from a mono-energetic beam scatter off of the silicon nuclei at angles corresponding to energy depositions from 4 keV down to 100 eV, the lowest energy probed so far. The results show no sign of an ionization production threshold above 100 eV. In conclusion, these results call for further investigation of the ionization yield theory and a comprehensive determination of the detector response function at energies below the keV scale.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

The abundances of hydrogen, helium, oxygen, and iron accelerated in large solar particle events

Energy spectra measured in 10 large flares with the University of Maryland/Max-Planck-Institut sensors on ISEE I and Goddard Space Flight Center sensors on IMP 8 allowed us to determine the average H, He, O, and Fe abundances as functions of energy in the range of about 0.3-80 MeV/nucleon. Model fits to the spectra of individual events using the predictions of a steady state stochastic acceleration model with rigidity-dependent diffusion provided a means of interpolating small portions of the energy spectra not measured with the instrumentation. Particles with larger mass-to-charge ratios were relatively less abundant at higher energies in the flare-averaged composition. The Fe/O enhancement at low SEP energies was less than the Fe/O ratios observed in He-3-rich flares. Unlike the SEP composition averaged above 5 MeV/nucleon, the average SEP abundances above 0.3 MeV/nucleon were similar to the average solar wind.

Mazur, J. E.↗
DOE OSTI2020

Tensor Basis Gaussian Process Models of Hyperelastic Materials

In this study, we develop Gaussian process regression (GPR) models of isotropic hyperelastic material behavior. First, we consider the direct approach of modeling the components of the Cauchy stress tensor as a function of the components of the Finger stretch tensor in a Gaussian process. We then consider an improvement on this approach that embeds rotational invariance of the stress-stretch constitutive relation in the GPR representation. This approach requires fewer training examples and achieves higher accuracy while maintaining invariance to rotations exactly. Finally, we consider an approach that recovers the strain-energy density function and derives the stress tensor from this potential. Although the error of this model for predicting the stress tensor is higher, the strain-energy density is recovered with high accuracy from limited training data. The approaches presented here are examples of physics-informed machine learning. They go beyond purely data-driven approaches by embedding the physical system constraints directly into the Gaussian process representation of materials models.

36 MATERIALS SCIENCE↗