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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Physics of Boundaries and their Interactions in Space Plasmas

This report describes the work done by SciberNet, Inc. during the month of October. We are working on the further refinement of the model used in our large-scale hybrid simulations of the magnetopause. Specifically, we are experimenting with several ways of modeling the effects of cold magnetospheric ions into our simulations. In addition, we are preparing two presentations for the upcoming Fall AGU highlighting the results of these simulations. We have also made progress in our development of a new kinetic linear code which we are using to study the linear properties of the Kelvin-Helmholtz instability at the magnetopause. We have extended the code from the electrostatic limit to the fully electromagnetic regime and are currently in the process of debugging and testing the code. Finally, we have made several test runs with our 2-D hybrid code for the magnetopause. The inflow-outflow boundary conditions are working properly. However, there are issues related to the setup and evolution of the original equilibrium that we are still trying to resolve. Finally, we are preparing several presentations for the upcoming Fall AGU.

Omidi, Nojan↗
DOE OSTI2024

Transport from electron-scale turbulence in toroidal magnetic confinement devices

Plasma transport driven by turbulence ultimately determines the energy confinement performance of controlled fusion devices regardless of their confinement schemes and configurations. A large variety of plasma instabilities have been proposed for driving turbulence responsible for anomalous plasma transport beyond classical/neoclassical transport due to collisions. Although ion-scale turbulence usually dominates due to its large eddy size and saturation level, electron-scale turbulence has been recognized to be important in regions where ion-scale turbulence is suppressed (e.g., in internal transport barrier and in spherical tokamak H-mode plasmas) or is close to marginality. Electron-scale turbulence has been shown to nonlinearly interact with ion-scale turbulence, which modifies the dynamics of both and affects the resulting plasma transport, particularly when ion-scale instability is weakly driven. In this review paper, we focus on electron-scale turbulence that is believed to operate in magnetically confinement fusion devices and aim to provide a review of theoretical, numerical, and experimental developments in understanding electron-scale turbulence and its role in driving anomalous plasma turbulence. In particular, we focus on the electrostatic electron temperature gradient (ETG) mode which is the most widely recognized plasma instability underlying electron-scale turbulence observed in magnetically confined plasmas. Finally, we note that there are other less studied instabilities that might be responsible for observed electron-scale turbulence, most notably ubiquitous mode, and short-wavelength ion temperature gradient (SWITG) mode, which will be briefly touched on in this review.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Quantum memory node based on a semiconductor double quantum dot in a laser-controlled optical resonator

The concept of a quantum node consisting of a memory qubit and a frequency convertor is proposed and analysed. The memory qubit is presented by a semiconductor four-level double quantum dot (DQD) placed in an optical microresonator (MR). The DQD contains an electron in the quantised part of the conduction band and the MR can be populated by a certain number of photons. The DQD and MR states are controlled be applying the laser and electrostatic fields. The difference between the telecommunication frequency of the photon (transport qubit) supplied to the system through a waveguide and the frequency of the electronic transition in the DQD is compensated for using an auxiliary element, i.e. a frequency convertor based on a single quantum dot (QD). This design allows the electron – photon state of the hybrid system to be controlled by an appropriate variation of the field parameters and the switching between resonance and nonresonance DQD and MR interaction regimes. As an example, a GaAs DQD placed in a microdisk MR is studied. A numerical technique for modelling an optical spectrum of a microdisk MR with an additional layer (AL) deposited on its surface is developed. Using this technique, the effect of the AL on the MR eigenmode properties is investigated and the possibility of tuning its frequency to the QD electronic transition frequency by depositing an AL on the disk surface is demonstrated. (quantum memory)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Atomic-scale determination of spontaneous magnetic reversal in oxide heterostructures

Interfaces between transition metal oxides are known to exhibit emerging electronic and magnetic properties. Here we report intriguing magnetic phenomena for La 2/3 Sr 1/3 MnO 3 films on an SrTiO 3 (001) substrate (LSMO/STO), where the interface governs the macroscopic properties of the entire monolithic thin film. The interface is characterized on the atomic level utilizing scanning transmission electron microscopy and electron energy loss spectroscopy (STEM-EELS), and density functional theory (DFT) is employed to elucidate the physics. STEM-EELS reveals mixed interfacial stoichiometry, subtle lattice distortions, and oxidation-state changes. Magnetic measurements combined with DFT calculations demonstrate that a unique form of antiferromagnetic exchange coupling appears at the interface, generating a novel exchange spring-type interaction that results in a remarkable spontaneous magnetic reversal of the entire ferromagnetic film, and an inverted magnetic hysteresis, persisting above room temperature. Formal oxidation states derived from electron spectroscopy data expose the fact that interfacial oxidation states are not consistent with nominal charge counting. The present work demonstrates the necessity of atomically resolved electron microscopy and spectroscopy for interface studies. Theory demonstrates that interfacial nonstoichiometry is an essential ingredient, responsible for the observed physical properties. The DFT-calculated electrostatic potential is flat in both the LSMO and STO sides (no internal electric field) for both Sr-rich and stoichiometric interfaces, while the DFT-calculated charge density reveals no charge transfer/accumulation at the interface, indicating that oxidation-state changes do not necessarily reflect charge transfer and that the concept of polar mismatch is not applicable in metal−insulator polar−nonpolar interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Final Technical Report

This report highlights of the last 3 years research. Discovery that one-layer (1L) epitaxial graphene plus one carbon interfacial buffer layer (BfL) , both grown by sublimation on SiC(0001), present a stiffness upon indentation similar/larger than bulk diamond and resist to perforation by a diamond indenter. Discovery of an sp 2 - sp 3 phase transformation upon indentation at room temperature of 1L+BfL epitaxial graphene on SiC, the new ultra-hard, ultra-stiff and insulating sp 3 phase was named Diamene . Demonstration of Å-Indentation (ÅI) measurements to measure the stiffness (up to 1 TPa) of ultra-thin (down to 1 atomic layer) films on substrates. First measurement by ÅI of the stiffness of Q-Carbon nano-filaments. Discovery of an oscillatory behavior in friction forces and work function values for even and odd number of layers in polycrystalline MoS 2 films, associated to the oscillatory piezoelectricity of the grains . Demonstration that monolayer MoS 2 can efficiently screen the vdW interaction of the underlying substrate with external systems. Identification of SiC buried terraces and graphene number of layers in a continuous film of epitaxial graphene on SiC by machine learning algorithms. New understanding of defects formation in monolayer MoS 2 . Demonstration of a new method based on thermal scanning probe lithography (t-SPL) for patterning electrodes on 2D materials overcoming EBL limitations . Demonstration of t-SPL for patterning nanoscale magnetic quantum waveguides . New understanding of how charged nanoparticles electrostatically assemble in 1D .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework

Using fixed atom force fields to model gas adsorption in flexible metal organic frameworks (MOFs) is known to pose difficulties in accurately reproducing and predicting experimental results. This paper studies the difference in accuracy between flexible and fixed atom force fields in reproducing CO 2 adsorption measurements in MAF-2 ([Cu(etz)]∞ (MAF-2, Hetz) 3,5-diethyl-1,2,4-triazole), an NbO-type triazolate scaffold with a bcu cavity system and attached ethyl groups. The flexible force field used to run the hybrid molecular dynamics and grand canonical Monte Carlo calculations were generated using the QuickFF software incorporating van der Waals parameters from the Universal Force Field (UFF) and density derived electrostatic and chemical (DDEC) charges. The fixed atom force field used was composed of UFF van der Waals parameters together with DDEC charges. The calculations were run at 298 K and at pressures of 0.1, 0.3, 0.5, 0.8, and 1 bar. It was observed that for this MOF the rigid force field overpredicted gas adsorption, whereas the flexible force field values closely matched experimental data. In the flexible structure, the freely moving ethyl groups of MAF-2 hindered adsorption, reducing the interaction energy between CO 2 and the N atoms of the triazolate framework as well as reducing the size of the largest cavity diameter. Here, the combination of these factors led to improved prediction of adsorption values with the flexible forcefield as compared to the rigid forcefield, demonstrating the need for modeling MOFs in a way more indicative of their behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Plasma waves near Saturn - Initial results from Voyager 1

The Voyager 1 plasma wave instrument detected many familiar types of plasma waves during the encounter with Saturn, including ion-acoustic waves and electron plasma oscillations upstream of the bow shock, an intense burst of electrostatic noise at the shock, and chorus, hiss, electrostatic electron cyclotron waves, and upper hybrid resonance emissions in the inner magnetosphere. A clocklike Saturn rotational control of low-frequency radio emissions was observed, and evidence was obtained of possible control by the moon Dione. Strong plasma wave emissions were detected at the Titan encounter indicating the presence of a turbulent sheath extending around Titan, and upper hybrid resonance measurements of the electron density show the existence of a dense plume of plasma being carried downstream of Titan by the interaction with the rapidly rotating magnetosphere of Saturn.

Gurnett, D. A.↗
DOE OSTI2019

High-pressure polymorphism in L -threonine between ambient pressure and 22 GPa

The crystal structure of L -threonine has been studied to a maximum pressure of 22.3 GPa using single-crystal X-ray and neutron powder diffraction. The data have been interpreted in the light of previous Raman spectroscopic data by Holanda et al. (J. Mol. Struct. (2015), 1092, 160–165) in which it is suggested that three phase transitions occur at ca. 2 GPa, between 8.2 and 9.2 GPa and between 14.0 and 15.5 GPa. In the first two of these transitions the crystal retains its P2 1 2 1 2 1 symmetry, in the third, although the unit cell dimensions are similar either side of the transition, the space group symmetry drops to P2 1 . The ambient pressure form is labelled phase I, with the successive high-pressure forms designated I', II and III, respectively. Phases I and I' are very similar, the transition being manifested by a slight rotation of the carboxylate group. Phase II, which was found to form between 8.5 and 9.2 GPa, follows the gradual transformation of a long-range electrostatic contact becoming a hydrogen bond between 2.0 and 8.5 GPa, so that the transformation reflects a change in the way the structure accommodates compression rather than a gross change of structure. Phase III, which was found to form above 18.2 GPa in this work, is characterised by the bifurcation of a hydroxyl group in half of the molecules in the unit cell. Density functional theory (DFT) geometry optimisations were used to validate high-pressure structural models and PIXEL crystal lattice and intermolecular interaction energies are used to explain phase stabilities in terms of the intermolecular interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural chemistry of penta- and hexanitrato thorium($\tiny{IV}$) complexes isolated using N–H donors

In this study, a series of fifteen tetravalent thorium phases were prepared. The compounds were isolated from acidic aqueous nitrate solutions using protonated nitrogen heterocycles of varying hydrogen-bond donation strength. Structural analysis via single crystal X-ray diffraction showed that the structures are built from pentanitrato, [Th(NO 3 ) 5 (H 2 O) 2 ] 1- , and hexanitrato, [Th(NO 3 ) 6 ] 2- , molecular units, with the latter being far more prevalent in the solid state. The vibrational properties of the compounds were examined using Raman and IR spectroscopy; the spectra are dominated by stretches characteristic of nitrate and the organic ions. The relative energetics of nitrate complexation was examined using electronic structure theory. These results confirmed that there are clear thermodynamic sinks for the penta- and hexanitrato structural units that were observed experimentally. Additionally, electrostatic surface potentials (ESPs) were calculated in an effort to better understand the counterion stabilization of the complexes. The ESP surfaces showed that the position of the water and nitrate molecules and the coordination geometry of the metal complex had a clear effect on the polarizability of the two structural motifs. Despite limited speciation of the Th–nitrate structural units, the compounds exhibit rich supramolecular chemistry resulting from hydrogen bonding of the Th complexes with the organic N–H donors and π–π stacking interactions from the protonated N-heterocycles.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Neutralization of ion beam by electron injection: Excitation and propagation of electrostatic solitary waves

The charge neutralization of an ion beam by electron injection is investigated using a two-dimensional electrostatic particle-in-cell code. The simulation results show that electrostatic solitary waves (ESWs) can be robustly generated in the neutralization process and last for a long time (for more than 30 μs) and therefore, ESWs can strongly affect the neutralization process. The ESWs propagate along the axis of the ion beam and reflect from the beam boundaries. The simulations clearly show that two ESWs can pass through each other with only small changes in amplitude. Partial exchange of trapped electrons in collisions of two ESWs is observed in the simulations and can explain interaction during collisions of two ESWs. Coalescence of two ESWs is also observed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

First Measurement of Drift-Alfvén Wave Polarization in Magnetically Confined Fusion Plasmas

Polarization of drift-Alfvén waves, defined as the ratio of electrostatic to electromagnetic fluctuations, has remained unmeasurable in fusion plasmas for decades, despite its pivotal role in understanding wave dynamics and their impact on plasmas. We report the first measurements of drift-Alfvén wave polarization in a hot, magnetically-confined plasma. Here, the breakthrough is enabled by a novel methodology developed from gyrokinetic theory, utilizing fluctuations of electron temperature and density. Analysis of data from the DIII-D tokamak reveals that the waves above the geodesic acoustic mode frequency exhibit dominant electromagnetic polarization, whereas lower frequency waves show a mix of electromagnetic and electrostatic polarization, indicating a strong coupling between shear Alfvén waves and drift-acoustic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

Conceptual design and analysis of a large antenna utilizing electrostatic membrane management

Conceptual designs and associated technologies for deployment 100 m class radiometer antennas were developed. An electrostatically suspended and controlled membrane mirror and the supporting structure are discussed. The integrated spacecraft including STS cargo bay stowage and development were analyzed. An antenna performance evaluation was performed as a measure of the quality of the membrane/spacecraft when used as a radiometer in the 1 GHz to 5 GHz region. Several related LSS structural dynamic models differing by their stiffness property (and therefore, lowest modal frequencies) are reported. Control system whose complexity varies inversely with increasing modal frequency regimes are also reported. Interactive computer-aided-design software is discussed.

Brooks, A. L.↗
NASA NTRS1996

Comparison of lightning observations from the KSC LDAR system with radar observations from the NCAR CP-2 radar

This grant supported observations of thunderstorms at Kennedy Space Center during the summer of 1995. In particular, we obtained detailed observations of lightning-producing storms over KSC with the CP2 radar of the National Center for Atmospheric Research (NCAR), for the purpose of comparing these with observations from KSC's Lightning Detection and Ranging (LDAR) system. The NCAR radar was a special purpose dual-polarization system for studying the development of precipitation in storms and was at KSC for another project, the Small Cumulus Microphysics Study - SCMS. We used the radar on a non-interference basis to obtain the desired observations. In addition we recorded the electrostatic field change of the lightning discharges at two locations. Subsequent to the field observational period we compared the LDAR lightning observations with the storm structure as indicated by the radar. The results obtained to date are summarized briefly as follows: (1) The initial lightning sequence in a small developing storm was observed to occur in a region of the storm where supercooled raindrops had frozen within the previous few minutes. This is consistent with the idea that the storm electrification is produced by interactions between ice particles. (2) The lightning discharges tended to avoid regions of supercooled liquid raindrops, possibly indicating that corona from the drops reduces any electrification in the vicinity of the drops. (3) 'Bilevel' lightning discharges within storms have been confirmed to be between the level of negative charge at mid-levels in the storm and the upper storm level. This is consistent with and expands upon our understanding that storms have a basic dipolar charge structure. (4) The upward channels of the intracloud lightning discharges are often aligned with shafts of strong precipitation, and often begin just above the upper extent of 40 dBZ reflectivity in the precipitation shaft. This is consistent with a precipitation-based mechanism of electrification.

Krehbiel, Paul↗
DOE OSTI2021

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

DE-2 cusp observations - Role of plasma instabilities in topside ionospheric heating and density fluctuations

Observations by the low altitude Dynamics Explorer satellite (DE-2) in the polar cusp show the ionospheric plasma electron temperature and the ratio of electron to ion temperature to be increased, and the electron density fluctuations to be enhanced. Also, downward fluxes of energetic eletrons and ions increase in the cusp, and the magnetic field structure are consistent with the existence of a field-aligned current. Simultaneously, there is characteristic broadband electrostatic noise (BEN) with amplitudes of 1-10 mV/m, peaking in the cusp but extending into the polar cap. These emissions range from far below the local 0(+) gyrofrequency F sub O(+) to the vicinity of the proton gyrofrequency, but below the oxygen lower hybrid frequency. The BEN observations are compared to the predictions of several theories. The amplitude of these waves is shown to be far too small to contribute significantly to the observed ionospheric heating or density fluctuations by local wave-particle interactions. Rather, the observed spatial variations are attributed to nonlocal field aligned heating processes and reflect the nonuniformity of the magnetosheath plasma's penetration into the ionosphere.

Curtis, S. A.↗
NASA NTRS1983

A survey of electrostatic waves in Saturn's magnetosphere

The Voyager 1 and 2 plasma wave instruments have provided initial observations of electrostatic waves in Saturn's magnetosphere. In general, the emissions at Saturn are similar to those found at earth and Jupiter, although there are significant differences in some of the detailed characteristics. In this paper an overview is presented of the various types of electrostatic waves in the Saturnian magnetosphere, including Langmuir waves and electron cyclotron harmonic emissions. The temporal and spectral character, amplitude, and regions of occurrence for the various classes of emissions are summarized. These characteristics are compared with those of the terrestrial and Jovian counterparts with the goal of understanding how major differences in the magnetospheric configuration might contribute to the observed differences. Finally, the theory of electron cyclotron harmonic emissions is used to gain an insight into the electron distributions and possible wave-particle interactions in Saturn's magnetosphere.

Kurth, W. S.↗
DOE OSTI2017

Molecular origin of the vibrational structure of ice I h

Here, an unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Neutron crystallography for the study of hydrogen bonds in macromolecules

The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, the protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. Finally, this article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗