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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 OSTI2020

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au$^{–}_{20}$ nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Macfarlane, J. J.↗
DOE OSTI2024

Detection and Screening of Organic Contaminants in A Riverine System of Georgia Using Non-Targeted Analysis

Numerous organic chemicals exist within aquatic environments, yet effectively screening and prioritizing them is a huge challenge. This study provides a comprehensive investigation into the ecological dynamics of the North Oconee River within Athens-Clarke County, Georgia, with a specific focus on the distribution of 33 identified compounds, including a prominent pesticide. The research, conducted in the riverine ecosystems proximal to the Firefly trail, employs advanced analytical techniques to elucidate potential contamination sources arising from agricultural and urban runoff. Intriguingly, the study reveals North Oconee River near the Firefly Trail as a notable site for heightened pesticide contamination, warranting a meticulous exploration of its origins. Furthermore, the investigation unveils the intricate microbial degradation processes of malathion within the North Oconee River, elucidating the pivotal role played by microbial activity in river water. The detection of degradant byproducts prompts the considerations of bioavailability and toxicity, associating potential implications for the river’s overall ecological health. Ongoing research endeavors to precisely quantify environmental risks and unravel indigenous microbial degradation pathways, presenting pivotal contributions to the scientific community’s understanding of complex riverine ecosystems. This research serves as a foundational piece in informing sustainable environmental management practices and emphasizes the urgency of comprehensive stewardship in safeguarding aquatic ecosystems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Plant Responses to Increased UV-B Radiation: A Research Project

Ozone decrease implies more ultraviolet-B (UV-B) radiation reaching the surface of the Earth. Increased UV-B radiation triggers responses by living organisms. Despite the large potential impacts on vegetation, little is known about UV-B effects on terrestrial ecosystems. Long-term ecological studies are needed to quantify the effects of increased UV radiation on terrestrial ecosystems, asses the risks, and produce reliable data for prediction. Screening pigments are part of one of the protective mechanism in plants. Higher concentrations of screening pigments in leaves may be interpreted as a response to increased UV radiation. If the screening effect is not sufficient, important molecules will be disturbed by incoming radiation. Thus, genetics, photosynthesis, growth, plant and leaf shape and size, and pollen grains may be affected. This will have an impact on ecosystem dynamics, structure and productivity. It is necessary to monitor selected terrestrial ecosystems to permit detection and interpretation of changes attributable to global climate change and depleted ozone shield. The objectives of this project are: (1) To identify and measure indicators of the effects of increased solar UV-B radiation on terrestrial plants; (2) to select indicators with the greatest responses to UV-B exposure; (3) to test, adapt or create ecosystem models that use the information gathered by this project for prediction and to enhance our understanding of the effects of increased UV-B radiation on terrestrial ecosystems. As a first step to achieve these objectives we propose a three-year study of forest and steppe vegetation on the North slope of the Brooks Range (within the Arctic circle, in Alaska), in the Saguaro National Monument (near Tucson, Arizona) and in the forests and steppes of Patagonia (Argentina). We selected (1) vegetation north of the Polar Circle because at 70N there is 8% risk of plant damage due to increased UV-B radiation; (2) the foothills of Catalina Mountains because there is anecdotal evidence of plant damage on the saguaros that has been linked to increased UV radiation, and (3) the forests of Nothofagus spp. and the steppe of Patagonia where the risk of plant damage at 35S is 5% and increases to as much as 15% at 55S due to increased UV-B radiation. Measurements of UV-B radiation impinging on the surface at 55S largely exceed the predicted UV-B radiation values at 50 latitude and 0% ozone depletion. Preliminary HPLC analyses of UV-B absorbing compounds in Nothofagus antartica, N. pumilio, N. betuloides and Rumex sp. in natural conditions show species-specific patterns. The spectrum of N. antartica grown at 38S differs significantly from that of N. antartica in natural conditions in Ushuaia (55S). These results suggest that the selected main area (Patagonia) is appropriate for assessing the problem and its magnitude and that Nothofagus is appropriate for our study.

DAntoni, H. L.↗
DOE OSTI2015

Confinement effects of magnetic field on two-dimensional hydrogen atom in plasmas

In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence and in the absence of an external magnetic field within two-dimensional formalism using the asymptotic iteration method. The MGECSC potential includes four different potential forms when considering different sets of the parameters in the potential. The plasma screening effects in the weak and strong magnetic field regimes as well as the confinement effects of magnetic field on the two-dimensional hydrogen atom in Debye and quantum plasmas are investigated by solving the corresponding equations. It is found that applying a uniform magnetic field on the hydrogen atom embedded in a plasma leads to change in the profile of the total interaction potential. Thus, confinement effects of magnetic field on hydrogen atom embedded in Debye and quantum plasmas modeled by a MGECSC potential lead to shift bound state energies. This effect would be important to isolate the plasma from the external environment in the experimental applications of plasma physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

X-ray absorption of liquid water by advanced ab initio methods

In this work, oxygen K-edge x-ray absorption spectra of liquid water are computed based on configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One the one hand, the molecular structures of liquid water are accurately predicted by including both van der Waals interactions and a hybrid functional (PBE0). On the other hand, the dynamic screening effects on electron excitation are approximately described by the recently developed enhanced static Coulomb-hole and screened-exchange approximation of W. Kang and M. S. Hybertsen. The resulting spectra of liquid water are in better quantitative agreement with the experimental spectra due to the softened hydrogen bonds and the slightly broadened spectra originating from the better screening model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effects of laser radiation field on energies of hydrogen atom in plasmas

In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence of laser radiation field within the Ehlotzky approximation using the asymptotic iteration method. The MGECSC potential includes four different potential forms in consideration of different sets of the parameters in the potential. By applying laser field, the total interaction potential of hydrogen atom embedded in plasmas converts to double well-type potential. The plasma screening effects under the influence of laser field as well as confinement effects of laser field on hydrogen atom in Debye and quantum plasmas are investigated by solving the Schrödinger equation with the laser-dressed MGECSC potential. It is resulted that since applying a monochromatic laser field on hydrogen atom embedded in a Debye and quantum plasma causes to shift in the profile of the total interaction potential, the confinement effects of laser field on hydrogen atom in plasmas modeled by the MGECSC potential change localizations of energy states.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Nuclear moonlighting of cytosolic glyceraldehyde-3-phosphate dehydrogenase regulates Arabidopsis response to heat stress

Abstract Various stress conditions induce the nuclear translocation of cytosolic glyceraldehyde-3-phosphate dehydrogenase (GAPC), but its nuclear function in plant stress responses remains elusive. Here we show that GAPC interacts with a transcription factor to promote the expression of heat-inducible genes and heat tolerance in Arabidopsis. GAPC accumulates in the nucleus under heat stress. Overexpression of GAPC enhances heat tolerance of seedlings and the expression of heat-inducible genes whereas knockout of GAPCs has opposite effects. Screening of Arabidopsis transcription factors identifies nuclear factor Y subunit C10 (NF-YC10) as a GAPC-binding protein. The effects of GAPC overexpression are abolished when NF-YC10 is deficient, the heat-induced nuclear accumulation of GAPC is suppressed, or the GAPC-NF-YC10 interaction is disrupted. GAPC overexpression also enhances the binding ability of NF-YC10 to its target promoter. The results reveal a cellular and molecular mechanism for the nuclear moonlighting of a glycolytic enzyme in plant response to environmental changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Finite size effects in the static structure factor of dusty plasmas

Based on the previously developed pseudopotential model of the dust particles interaction, which takes into account both the finite size and screening effects, the equilibrium distribution functions are investigated in a broad range of plasma parameters. The treatment stems entirely from the renormalization theory of plasma particles interactions which leads to the so-called generalized Poisson-Boltzmann equation. In particular, an analytical expression for the static structure factor of the dust particles is proposed and its non-monotonic behavior in the hyper-netted chain approximation is found in a specified domain of plasma parameters to indicate the formation of short- or even long-range order in the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Ferroelectricity and tunneling electroresistance effect in asymmetric ferroelectric tunnel junctions

We report the investigation on the ferroelectricity and tunneling electroresistance (TER) effect in PbTiO{sub 3} (PTO)-based ferroelectric tunnel junctions (FTJs) using first-principles calculations. For symmetric FTJs, we have calculated the average polarizations of PTO film and effective screening lengths of different metal electrodes for a number of FTJs, which is useful for experimental research. For asymmetric FTJs, significant asymmetric ferroelectric displacements in PTO film are observed, which is attributed to the intrinsic field generated by the two dissimilar electrodes. Moreover, by performing quantum transport calculations on those asymmetric FTJs, a sizable TER effect is observed. It is found that the asymmetry of ferroelectric displacements in PTO barrier, which is determined by the difference of work functions of the electrodes, controls the observed TER effect. Our results will help unravel the TER mechanism of asymmetric FTJs in most experiments and will be useful for the designing of FTJ-based devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

The quick and ultrasensitive determination of K in NaI using inductively coupled plasma mass spectrometry

A highly sensitive, novel and quick assay method utilizing inductively coupled plasma mass spectrometry was developed for the determination of K in NaI powders and NaI(Tl) scintillator crystals for use in ultralow background applications. The determination of K (viz. 40K), as well as Th and U and their daughters, is important in ultralow background detector materials to ensure incorporation of materials of sufficiently high radiopurity. Through the use of improved instrumentation, cool plasma operating conditions, and meticulously clean sample preparations, detection limits of 11 fg natK∙g-1 (or 341 pBq 40K∙kg-1) was attained for K in pure water. Detection limits in the sample matrix (i.e., NaI) were 0.529 ng natK∙g NaI-1 (or 16.4 Bq 40K∙kg NaI -1). A number of different precursor NaI powder samples and NaI(Tl) scintillator crystals were assayed for their K content. Determinations ranged from 0.757 – 31.4 ng natK∙g NaI-1. This method allows for the screening of materials to unprecedented levels in a fraction of the time compared to gamma counting techniques, providing a useful method for a more effective screening tool of K in ultralow background detector materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes

Sublimation energy is one of the most important properties of molecular crystals, but it is difficult to study, because the attractive long-range van der Waals (vdW) interaction plays an important role. Here, we apply efficient semilocal density functional theory (DFT), corrected with the dynamically screened vdW interaction (DFT + vdW), the Rutgers-Chalmers nonlocal vdW-DF, and the pairwise-based dispersion-corrected DFT-D2 developed by Grimme and co-workers, to study the sublimation of fullerenes. We find that the short-range part, which accounts for the interaction due to the orbital overlap between fullerenes, is negligibly small. Our calculation shows that there exists a strong screening effect on the vdW interaction arising from the valence electrons of fullerenes. On the other hand, higher-order contributions can be as important as the leading-order term. The reasons are that (i) the surface of fullerene molecules is metallic and thus highly polarizable, (ii) the band gap of fullerene solids is small (less than 2 eV), and (iii) fullerene molecules in the solid phase are so densely packed, yielding the high valence electron density and small equilibrium intermolecular distances (the first nearest neighbor distance is only about 10 Å for C{sub 60}). However, these two effects make opposite contributions, leading to significant error cancellation between these two contributions. We demonstrate that, by considering higher-order contributions and the dynamical screening, the DFT + vdW method can yield sublimation energies of fullerenes in good agreement with reference values, followed by vdW-DF and DFT-D2. The insights from this study are important for a better understanding of the long-range nature of vdW interactions in nanostructured solids.

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

Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Tunable discrete scale invariance in transition-metal pentatelluride flakes

Log-periodic quantum oscillations discovered in transition-metal pentatelluride give a clear demonstration of discrete scale invariance (DSI) in solid-state materials. The peculiar phenomenon is convincingly interpreted as the presence of two-body quasi-bound states in a Coulomb potential. However, the modifications of the Coulomb interactions in many-body systems having a Dirac-like spectrum are not fully understood. Here, we report the observation of tunable log-periodic oscillations and DSI in ZrTe 5 and HfTe 5 flakes. By reducing the flakes thickness, the characteristic scale factor is tuned to a much smaller value due to the reduction of the vacuum polarization effect. The decreasing of the scale factor demonstrates the many-body effect on the DSI, which has rarely been discussed hitherto. Furthermore, the cut-offs of oscillations are quantitatively explained by considering the Thomas-Fermi screening effect. Finally, our work clarifies the many-body effect on DSI and paves a way to tune the DSI in quantum materials.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Design of propellant acquisition systems for advanced cryogenic space propulsion systems

This paper presents results of work conducted to expand the technology base and evolve practical propellant surface tension acquisition system designs for future cryogenic space vehicles. Surface tension screen device channel flow analysis and supporting tests showed that reasonable mesh sizes could provide the required retention performance. Integrated subsystem studies and development showed that practical and effective screen surface tension acquisition devices could be designed for typical applications, but that other interfacing feed subsystems are often constrained by the design of the particular acquisition device. These constraints may dominate the total feed system performance.

Burge, G. W.↗
DOE OSTI2014

Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids, TIPnP-type models of water, protein force fields, and others, where interactions and dynamics of inherently polarizable species can be accurately described by nonpolarizable models. To describe electrostatic interactions, the effective charges of simple ionic liquids are obtained by scaling the actual charges of ions by a factor of 1/√(ε{sub el}), which is due to electronic polarization screening effect; the scaling factor of neutral species is more complicated. Here, using several theoretical models, we examine how exactly the scaling factors appear in theory, and how, and under what conditions, polarizable Hamiltonians are reduced to nonpolarizable ones. These models allow one to trace the origin of the scaling factors, determine their values, and obtain important insights on the nature of polarizable interactions in condensed matter systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Vapor-Cell-Based Atomic Electrometry for Detection Frequencies below 1 kHz

Rydberg-assisted atomic electrometry using alkali-metal atoms contained inside a vacuum environment for detecting external electric fields at frequencies below a few kilohertz has been quite challenging due to the low-frequency electric-field-screening effect that is caused by the alkali-metal atoms adsorbed on the inner surface of the container. In this work, we report a very slow electric-field-screening phenomenon with a timescale up to the order of seconds on a rubidium-vapor cell that is made of monocrystalline sapphire. Furthermore, using this sapphire rubidium-vapor cell with an optically induced, internal bias electric field, we demonstrate vapor-cell-based, low-frequency atomic electrometry that responds to the electric field strength linearly. Limited by the given experimental conditions, this demonstrated atomic electrometer uses an active volume of 11 mm 3 and delivers a spectral noise floor of around 0.34 mV/m √Hz and a 3-dB low cutoff frequency of around 770 Hz inside the vapor cell. This work investigates a regime of vapor-cell-basedatomic electrometry that was seldom studied before, which may enable more applications that use atomicelectric-field-sensing technology.

74 ATOMIC AND MOLECULAR PHYSICS↗