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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Orientation-dependent etching of silicon by fluorine molecules: A quantum chemistry computational study

Anisotropic etching is a widely used process in semiconductor manufacturing, in particular, for micro- and nanoscale texturing of silicon surfaces for black silicon production. The typical process of plasma-assisted etching uses energetic ions to remove materials in the vertical direction, creating anisotropic etch profiles. Plasmaless anisotropic etching, considered here, is a less common process that does not use ions and plasma. The anisotropy is caused by the unequal etching rates of different crystal planes; the etching process, thus, proceeds in a preferred direction. In this paper, we have performed quantum chemistry modeling of gas-surface reactions involved in the etching of silicon surfaces by molecular fluorine. The results confirm that orientation-dependent etch rates are the reason for anisotropy. The modeling of F 2 dissociative chemisorption on F-terminated silicon surfaces shows that Si–Si bond breaking is slow for the Si(111) surface, while it is fast for Si(100) and Si(110) surfaces. Both Si(100) and Si(110) surfaces incorporate a larger number of fluorine atoms resulting in Si–Si bonds having a larger amount of positive charge, which lowers the reaction barrier of F 2 dissociative chemisorption, yielding a higher etch rate for Si(100) and Si(110) surfaces compared to Si(111) surfaces. Molecular dynamics modeling of the same reactions has shown that the chosen reactive bond order potential does not accurately reproduce the lower reaction barriers for F 2 dissociative chemisorption on Si(100) and Si(100) surfaces. Furthermore, reparameterization is necessary to model the anisotropic etching process that occurs at lower temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Measurements of plasma, plasma waves, and suprathermal charged particles in Saturn's inner magnetosphere

The Pioneer 11 and Voyager 1, 2 traversals of Saturn's inner magnetosphere provided direct information on the complex and highly structured distributions of plasma and suprathermal charged particles present in this region. The Voyager wave intruments also yielded absolute electron density measurements in certain inner magnetosphere locations; the wave data were used to evaluate the magnitudes of several wave-particle interactions. The plasma and wave measurements for 24-hr periods centered around closest approach, are summarized, pitch-angle scattering effects possibly associated wtih measured whistler mode turbulence are evaluated, and the effects of wave-particle interactions associated with electrostatic waves are discussed.

Scarf, F. L.↗
NASA NTRS2003

Measurement of Characteristics of Micron Size Individual Dust Particles of Astrophysical Interest

A laboratory facility for levitating single isolated dust particles in an electrodynamic balance has been developed at NASA's Marshall Space Flight Center for conducting studies of the physical and optical properties of the analogs of interstellar and interplanetary dust grains of 0.2-20 micron size under controlled pressures/temperatures simulating astrophysical environments. We plan three classes of experiments using this facility: (1) Charge characteristics of micron size single dust grains: The photoelectric efficiencies, yields, and equilibrium potentials when exposed to UV radiation found from these measurements will provide much-needed photoelectric emission data for individual dust particles; (2) Infrared optical properties of dust particles: Specifically, we will determines the complex refractive indices, the extinction coefficients, the scattering phase functions, and the polarization properties of single dust grains of interest in interstellar environments, in the 1- 25 micron spectral region; (3) Condensation experiments to investigate the deposition of volatile gases on colder nucleated particles in dense interstellar clouds and lower planetary atmospheres: The measured data will permit determination of the sticking efficiencies of volatile gases of astrophysical interest. Brief descriptions of the experimental setup for the last two classes of experiments will be given. We will present results of measurements of photoelectric emission using 0.2-6.6 micron size silica particles exposed to UV radiation at 120-200 nm and also results of radiation pressure measurements using the same size silica particles and laser light at 5320 Angstrom.

Craven, P. D.↗
DOE OSTI2025

First observation of strange baryon enhancement with effective energy in pp collisions at the LHC

The production of (multi-)strange hadrons is measured at midrapidity in proton-proton collisions at $\sqrt{s}$ = 13 TeV as a function of the local charged-particle multiplicity in the pseudorapidity interval |η| < 0.5 and of the very-forward energy measured by the ALICE Zero-Degree Calorimeters. The latter provides information on the effective energy, i.e. the energy available for particle production in the collision once subtracted from the centre-of-mass energy. The yields of K$^{0}_{s}$, $Λ$ + $\overline{Λ}$, and $Ξ$ – + $\overline{Ξ}$ + per charged-particle increase with the effective energy. In addition, this work exploits a multi-differential approach to decouple the roles of local multiplicity and effective energy in such an enhancement. The results presented in this article provide new insights into the interplay between global properties of the collision, such as the initial available energy in the event, and the locally produced final hadronic state, connected to the charged-particle multiplicity at midrapidity. Notably, a strong increase of strange baryon production with effective energy is observed for fixed charged-particle multiplicity at midrapidity. These results are discussed within the context of existing phenomenological models of hadronisation implemented in different tunes of the PYTHIA 8 event generator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Stepwise deprotonation of truxene: structures, metal complexation, and charge-dependent optical properties

As a planar subunit of C 60 -fullerene, truxene (C 27 H 18 ) represents a highly symmetrical rigid hydrocarbon with strong blue emission. Herein, we used truxene as a model to investigate the chemical reactivity of a fullerene fragment with alkali metals. Monoanion, dianion, and trianion products with different alkali metal counterions were crystallized and fully characterized, revealing the core curvature dependence on charge and alkali metal coordination. Moreover, a proton nuclear magnetic resonance study coupled with computational analysis demonstrated that deprotonation of the aliphatic CH 2 segments introduces aromaticity in the five-membered rings. Importantly, the UV-vis absorption and photoluminescence of truxenyl anions with different charges reveal intriguing charge-dependent optical properties, implying variation of the electronic structure based on the deprotonation process. An increase in aromaticity and π-conjugation yielded a red shift in the absorption and photoluminescent spectra; in particular, large Stokes shifts were observed in the truxenyl monoanion and dianion with high emission quantum yield and time of decay. Overall, stepwise deprotonation of truxene provides the first crystallographically characterized examples of truxenyl anions with three different charges and charge-dependent optical properties, pointing to their potential applications in carbon-based functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Ground and Space-Based Measurement of Rocket Engine Burns in the Ionosphere

On-orbit firings of both liquid and solid rocket motors provide localized disturbances to the plasma in the upper atmosphere. Large amounts of energy are deposited to ionosphere in the form of expanding exhaust vapors which change the composition and flow velocity. Charge exchange between the neutral exhaust molecules and the background ions (mainly O+) yields energetic ion beams. The rapidly moving pickup ions excite plasma instabilities and yield optical emissions after dissociative recombination with ambient electrons. Line-of-sight techniques for remote measurements rocket burn effects include direct observation of plume optical emissions with ground and satellite cameras, and plume scatter with UHF and higher frequency radars. Long range detection with HF radars is possible if the burns occur in the dense part of the ionosphere. The exhaust vapors initiate plasma turbulence in the ionosphere that can scatter HF radar waves launched from ground transmitters. Solid rocket motors provide particulates that become charged in the ionosphere and may excite dusty plasma instabilities. Hypersonic exhaust flow impacting the ionospheric plasma launches a low-frequency, electromagnetic pulse that is detectable using satellites with electric field booms. If the exhaust cloud itself passes over a satellite, in situ detectors measure increased ion-acoustic wave turbulence, enhanced neutral and plasma densities, elevated ion temperatures, and magnetic field perturbations. All of these techniques can be used for long range observations of plumes in the ionosphere. To demonstrate such long range measurements, several experiments were conducted by the Naval Research Laboratory including the Charged Aerosol Release Experiment, the Shuttle Ionospheric Modification with Pulsed Localized Exhaust experiments, and the Shuttle Exhaust Ionospheric Turbulence Experiments.

Bernhardt, P. A.↗
DOE OSTI2025

Robust ab initio predictions for dimensionless ratios of 𝐸⁢2 and radius observables. I. Electric quadrupole moments and deformation

We report that converged results for 𝐸⁢2 observables are notoriously challenging to obtain in ab initio no-core configuration interaction approaches. Matrix elements of the 𝐸⁢2 operator are sensitive to the large-distance tails of the nuclear wave function, which converge slowly in an oscillator basis expansion. Similar convergence challenges beset ab initio prediction of the nuclear charge radius. However, we exploit systematic correlations between the calculated 𝐸⁢2 and radius observables to yield meaningful predictions for relations among these observables. In particular, we examine ab initio predictions for dimensionless ratios of the form 𝑄/𝑟 2 for nuclei throughout the 𝑝 shell. Meaningful predictions for electric quadrupole moments may then be made by calibrating to the ground-state charge radius, if experimentally known, or vice versa. Moreover, these dimensionless ratios provide ab initio insight into the nuclear quadrupole deformation.

ab initio calculations↗
DOE OSTI2020

The charge reduction rate for multiply charged polymer ions via ion–ion recombination at atmospheric pressure

The charge reduction of multiply charged macromolecular ions via recombination with small ions in the gas phase is commonly employed to modulate the charge on macromolecules prior to mass spectrometric and mobility analyses. We employ a recently developed continuum-Molecular Dynamics (MD) calculation approach to determine the recombination rate coefficient of multiply charged (1 to 7 excess positive charged) polyethylene glycol ions (mass of 4600 Da) with smaller singly charged anions, modeled as NO 2 – ions. The continuum-MD approach accounts explicitly for the influence of the background gas on the recombination process, accounts explicitly for ion translational, vibrational, and rotational motion, and enables recombination rate coefficient calculation in nitrogen near atmospheric pressure, wherein neither low pressure nor high pressure recombination theories are strictly applicable. Continuum-MD simulations yield recombination rate coefficients near 3.9 × 10 –14 m 3 s –1 for singly charged ions, increasing to 3.0 × 10 –11 m 3 s –1 for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2–5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Furthermore, good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5–2.0×) of the continuum-MD rates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1998

Recent Results from a Laboratory Study of Charging Mechanisms in a Dusty Plasma

A laboratory investigation has been developed to experimentally study the interaction of micron sized particles with plasmas and electromagnetic radiation. The intent is to investigate under what conditions particles of various compositions and sizes become charged, or discharged, while exposed to an electron beam and UV radiation. This investigation uses a unique laboratory technique known as electrodynamic suspension of particles. Here, a single charged micron size particle is suspended in a quadrupole trap and then subjected to a controlled environment. In this paper, we will discuss recent results from this experiment in which different materials including polystyrene and aluminum oxide, and sizes ranging from 10 microns to 1 micron have been used to determine charge to mass ratios and then subjected to an electron beam and /or UV radiation. In each instance, the particle's charge as well as beam current flux and radiation intensity flux is measured. These results will be compared with initial results using salt crystals. It was found that a negatively charged salt crystal exposed for 30 minutes to a 500 eV electron beam with primary electron beam current of -3.06 x 10(exp -5) picoamps yielded a secondary electron current of 3.23 x 10(exp -5) picoamps. Additionally, the particle was observed to be steadily losing charge over this time interval. By studying the microphysics of one particle, a better understanding of theoretical models and other laboratory results associated with particle charging mechanisms can be achieved.

Venturini, Catherine C.↗
DOE OSTI2022

Plasmon-Assisted Direct Interfacial Charge Transfer Enables Molecular Photodissociation on Metal Surfaces

Plasmonic photocatalysis is promising for driving reactions out of equilibrium, leading to enhanced rates and selectivity, but the energy and charge transfer mechanism at the interface remains to be explored. Here, we revisit visible-light plasmon-assisted photodissociation of dimethyl disulfide molecules (S–S bond cleavage) over single-crystalline silver and copper surfaces, using density functional theory calculations and the delta self-consistent field method. We investigate different excitation mechanisms and show that the direct intramolecular excitations, as suggested earlier to explain the experimental findings, cannot address the observed catalytic bond activation. Instead, the calculated excitations mediated by the metal Fermi level agree well with the threshold energy and maximum-yield energy in experiments and suggest that the reaction follows a direct interfacial charge transfer mechanism. Furthermore, we show that the excitation energy and the charge transfer can be modulated by introducing excess charges in the systems. Here, this study thus provides a fundamental understanding of interfacial charge transfer for driving plasmonic photocatalysis.

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

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Robust ab initio predictions for dimensionless ratios of 𝐸⁢2 and radius observables. II. Estimation of 𝐸⁢2 transition strengths by calibration to the charge radius

Converged results for 𝐸⁢2 observables are notoriously challenging to obtain in ab initio no-core configuration interaction approaches. Matrix elements of the 𝐸⁢2 operator are sensitive to the large-distance tails of the nuclear wave function, which converge slowly in an oscillator basis expansion. Similar convergence challenges beset ab initio prediction of the nuclear charge radius. However, we exploit systematic correlations between the calculated 𝐸⁢2 and radius observables to yield meaningful predictions for relations among these observables. In particular, we examine ab initio predictions for dimensionless ratios of the form 𝐵⁡(𝐸⁢2)/(𝑒 2 ⁢𝑟 4 ) for nuclei throughout the 𝑝 shell. Finally, meaningful predictions for 𝐸⁢2 transition strengths may then be made by calibrating to the ground-state charge radius if experimentally known.

ab initio calculations↗
NASA NTRS2005

Measurements of Photoelectric Yield and Physical Properties of Individual Lunar Dust Grains

Micron size dust grains levitated and transported on the lunar surface constitute a major problem for the robotic and human habitat missions for the Moon. It is well known since the Apollo missions that the lunar surface is covered with a thick layer of micron/sub-micron size dust grains. Transient dust clouds over the lunar horizon were observed by experiments during the Apollo 17 mission. Theoretical models suggest that the dust grains on the lunar surface are charged by the solar UV radiation as well as the solar wind. Even without any physical activity, the dust grains are levitated by electrostatic fields and transported away from the surface in the near vacuum environment of the Moon. The current dust charging and the levitation models, however, do not fully explain the observed phenomena. Since the abundance of dust on the Moon's surface with its observed adhesive characteristics is believed to have a severe impact on the human habitat and the lifetime and operations of a variety of equipment, it is necessary to investigate the phenomena and the charging properties of the lunar dust in order to develop appropriate mitigating strategies. We will present results of some recent laboratory experiments on individual micro/sub-micron size dust grains levitated in electrodynamic balance in simulated space environments. The experiments involve photoelectric emission measurements of individual micron size lunar dust grains illuminated with UV radiation in the 120-160 nm wavelength range. The photoelectric yields are required to determine the charging properties of lunar dust illuminated by solar UV radiation. We will present some recent results of laboratory measurement of the photoelectric yields and the physical properties of individual micron size dust grains from the Apollo and Luna-24 sample returns as well as the JSC-1 lunar simulants.

Abbas, M. M.↗
NASA NTRS1978

Charge and energy spectra of heavy cosmic rays at intermediate energies

The energy spectra and the charge composition of the primary elements C, O, Ne, Mg, and Si have been measured in both the low-energy and high-energy modes of the University of Chicago telescope on board the IMP 8 spacecraft. Combining both modes of analysis yields differential energy spectra for each element from about 50 MeV/nucleon to about 1 GeV/nucleon. The charge ratios with respect to oxygen are found to be energy independent over this interval and are consistent with the results of cosmic-ray propagation and solar-modulation calculations. The relative abundances obtained are in substantial agreement with previous investigations in this energy regime.

Garcia-Munoz, M.↗
DOE OSTI2023

Search for leptonic charge asymmetry in $t\overline{t}W$ production in final states with three leptons at $\sqrt{s}$ = 13 TeV

A search for the leptonic charge asymmetry (${A}_{c}^{\ell}$) of top-quark-antiquark pair production in association with a $W$ boson ($t\overline{t}W$) is presented. The search is performed using final states with exactly three charged light leptons (electrons or muons) and is based on $\sqrt{s}$= 13 TeV proton-proton collision data collected with the ATLAS detector at the Large Hadron Collider at CERN during the years 2015–2018, corresponding to an integrated luminosity of 139 fb –1 . A profile-likelihood fit to the event yields in multiple regions corresponding to positive and negative differences between the pseudorapidities of the charged leptons from top-quark and top-antiquark decays is used to extract the charge asymmetry. At reconstruction level, the asymmetry is found to be –0.12 ± 0.14 (stat.) ± 0.05 (syst.). An unfolding procedure is applied to convert the result at reconstruction level into a charge-asymmetry value in a fiducial volume at particle level with the result of –0.11 ± 0.17 (stat.) ± 0.05 (syst.). The Standard Model expectations for these two observables are calculated using Monte Carlo simulations with next-to-leading-order plus parton shower precision in quantum chromodynamics and including next-to-leading-order electroweak corrections. They are ${–0.084}_{–0.003}^{+0.005}$ (scale) ± 0.006 (MC stat.) and ${–0.063}_{–0.004}^{+0.007}$ (scale) ± 0.004 (MC stat.) respectively, and in agreement with the measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Investigating strangeness enhancement with multiplicity in pp collisions using angular correlations

A study of strange hadron production associated with hard scattering processes and with the underlying event is conducted to investigate the origin of the enhanced production of strange hadrons in small collision systems characterised by large charged-particle multiplicities. For this purpose, the production of the single-strange meson ${\textrm{K}}_{\textrm{S}}^0$ and the double-strange baryon Ξ ± is measured, in each event, in the azimuthal direction of the highest-p T particle (“trigger” particle), related to hard scattering processes, and in the direction transverse to it in azimuth, associated with the underlying event, in pp collisions at $\sqrt{s}$ = 5.02 TeV and $\sqrt{s}$ = 13 TeV using the ALICE detector at the LHC. The per-trigger yields of ${\textrm{K}}_{\textrm{S}}^0$ and Ξ ± are dominated by the transverse-to-leading production (i.e., in the direction transverse to the trigger particle), whose contribution relative to the toward-leading production is observed to increase with the event charged-particle multiplicity. The transverse-to-leading and the toward-leading Ξ ± /${\textrm{K}}_{\textrm{S}}^0$ yield ratios increase with the multiplicity of charged particles, suggesting that strangeness enhancement with multiplicity is associated with both hard scattering processes and the underlying event. The relative production of Ξ ± with respect to ${\textrm{K}}_{\textrm{S}}^0$ is higher in transverse-to-leading processes over the whole multiplicity interval covered by the measurement. The ${\textrm{K}}_{\textrm{S}}^0$ and Ξ ± per-trigger yields and yield ratios are compared with predictions of three different phenomenological models, namely Pythia8.2 with the Monash tune, Pythia8.2 with ropes and EPOS LHC. The comparison shows that none of them can quantitatively describe either the transverse-to-leading or the toward-leading yields of ${\textrm{K}}_{\textrm{S}}^0$ and Ξ ± .

hadron-hadron scattering↗
NASA NTRS1990

Current collection from an unmagnetized plasma: A tutorial

The current collected by a body in an unmagnetized plasma depends in general on: (1) the properties of the plasma; (2) the properties of the body; and (3) the properties of any neutral species that are present. The important plasma properties are the velocity distributions of the plasma particles at a location remote from the body (at infinity), and the Debye length which determines the importance of plasma space charge effects. The important body properties are its surface characteristics, namely the conductivity and secondary yield coefficients. The neutral species affect the current through collisions which impede the flow of current and possibly through ionization of the neutrals which can enhance the current. The technique for calculating the current collected by a body in a plasma is reviewed with special attention given to the distinction between orbit limited and space charge limited regimes, the asymptotic variation of the potential with distance from a body, and the concept of a sheath.

Whipple, Elden C.↗