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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Design and calibration of a rocket-borne electron spectrometer for investigation of particle ionization in the nighttime midlatitude E region

An explanation was developed for the formation, near midnight at midlatitudes, of a broad electron density layer extending approximately from 120 to 180 km and usually referred to as the intermediate E layer. The responsible mechanism is believed to be the converging vertical ion drifts resulting from winds of the solar semidiurnal tide. Numerical solutions of the continuity equation appropriate to the intermediate layer is described for particular models of ion drift, diffusion coefficents, and ionization production. Analysis of rocket observations of the layer show that the ionization rate is highly correlated with the planetary geomagnetic index, K sub p. Particle flux measurements support the idea that energetic electrons are the principal source of this ionization. A semiconductor spectrometer experiment for investigation of the particle flux, spectrum, and angular properties was designed and successfully flown on a Nike Apache rocket. A detailed description of the theory, design, and calibration of the experiment and some preliminary results presented.

Voss, H. D.↗
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

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

Direct momentum imaging of charge transfer following site-selective ionization

We study ultrafast charge rearrangement in dissociating 2-iodopropane (2-C 3 H 7 I) using site-selective core-ionization at the iodine atom. Clear signatures of electron transfer between the neutral propyl fragment and multiply charged iodine ions are observed in the recorded delay-dependent ion momentum distributions. The detected charge transfer pathway is only favorable within a small (few angstrom), charge-state-dependent spatial window located at C-I distances longer than that of the neutral ground-state molecule. Lastly, these results offer new insights into the physics underpinning charge transfer in isolated molecules and pave the way for a new class of time-resolved studies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Linearly polarized synchrotron radiation has been used to record polarization dependent, non-resonant Auger electron spectra of XeF 2 , encompassing the bands due to the xenon M 45 N 1 N 45 , M 45 N 23 N 45 , M 45 N 45 N 45 and M 45 N 45 V and fluorine KVV transitions. Resonantly excited Auger spectra have been measured at photon energies coinciding with the Xe 3d 5/2 → σ* and the overlapped Xe 3d 3/2 /F 1s → σ* excitations in XeF 2 . The non-resonant and resonantly excited spectra have enabled the Auger electron angular distributions, as characterized by the β A parameter, to be determined for the M 45 N 45 N 45 transitions. In the photon energy range over which the Auger electron angular distributions were measured, theoretical results indicate that transitions into the εf continuum channel dominate the Xe 3d photoionization in XeF 2 . In this limit, the theoretical value of the atomic alignment parameter (A 20 ) characterizing the core ionized state becomes constant. This theoretical value has been used to obtain the Auger electron intrinsic anisotropy parameters (α 2 ) from the β A parameters extracted from our non-resonant Auger spectra. For a particular Auger transition, the electron kinetic energy measured in the resonantly excited spectrum is higher than that in the directly ionized spectrum, due to the screening provided by the electron promoted into the σ* orbital. The interpretation of the F KVV Auger band in XeF 2 has been discussed in relation to previously published one-site populations of the doubly charged ions (XeF 2 2+ ). Here, the experimental results show that the ionization energies of the doubly charged states predominantly populated in the decay of a vacancy in the F 1s orbital in XeF 2 tend to be higher than those populated in the decay of a vacancy in the Xe 4d level in XeF 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Balloon-borne photoionization mass spectrometer for measurement of stratospheric gases

A balloon-borne photoionization mass spectrometer used to measure stratospheric trace gases is described. Ions are created with photons from high-intensity krypton discharge lamps and a quadrupole mass analyzer is employed for ion identification. Differential pumping is achieved with liquid helium cryopumping. To insure measurement of unperturbed stratospheric air, the entire system is contained in a sealed gondola and the atmospheric sample is taken some distance away during descent. The photoionization technique allows the detection of a low ionization potential constituent, such as nitric oxide, at less than a part in one billion in the presence of the major atmospheric gases and their isotopes. Operation of the mass spectrometer system was demonstrated during a daytime flight from Palestine, Texas on 26 April 1977. The sensitivity achieved and the unique selectivity afforded by this technique offer a capability for trace constituent measurement not possible with the more conventional electron impact ionization approach.

Aikin, A. C.↗
DOE OSTI2022

One-dimensional air temperature measurements by air resonance enhanced multiphoton Ionization thermometry (ART)

In this work, a detailed calibration study is performed to establish non-intrusive one-dimensional (1D) rovibrational temperature measurements in unseeded air, based on air resonance enhanced multiphoton ionization thermometry (ART). ART is generated by REMPI (resonance enhanced multi-photon ionization) of molecular oxygen and subsequent avalanche ionization of molecular nitrogen in a single laser pulse. ART signal, the fluorescence from the first negative band of molecular nitrogen, is directly proportional to the 2-photon transition of molecular oxygen C 3 Π (v = 2) ← X 3 Σ (v’=0), which is used to determine temperature. Experimentally, hyperfine structures of the O 2 rotational branches with high temperature sensitivity are selectively excited through a frequency-doubled dye laser. Electron-avalanche ionization of N 2 results in the fluorescence emissions from the first negative bands of N 2 + near 390, 425, and 430nm, which are captured as a 1D line by a gated intensified camera. Post processing of the N 2 + fluorescence yields a 1D thermometry line that is representative of the air temperature. It is demonstrated that the technique provides ART fluorescence of ∼5cm in length in the unseeded air, presenting an attractive thermometry solution for high-speed wind tunnels and other ground test facilities.

42 ENGINEERING↗
NASA NTRS1990

Impact ionization in the base of a hot-electron AlSb/InAs bipolar transistor

The operation of a new AlSb/InAs heterojunction bipolar transistor is studied. The electrons are injected into a p-InAs base across the AlSb/InAs heterojunction. The conduction-band discontinuity at this heterojunction is sufficiently large so that energy of the electrons injected into InAs exceeds the threshold for generating electron-hole pairs by impact ionization. The observed incremental common base current at zero collector-base bias decreases and becomes negative as the emitter current is increased, thus providing direct evidence for impact ionization entirely by band-edge discontinuities.

Vengurlekar, Arvind S.↗
NASA NTRS2010

Physical Conditions of a Lensed Star-Forming Galaxy at Z=1.7

We report rest-frame optical Keck/NIRSPEC spectroscopy of the brightest lensed galaxy yet discovered, RCSGA 032727-132609 at z=1.7037. From precise measurements of the nebular lines, we infer a number of physical properties: redshift, extinction, star formation rate, ionization parameter, electron density, electron temperature, oxygen abundance, and N/O, Ne/O, and Ar/O abundance ratios. The limit on [O III] 4363 A tightly constrains the oxygen abundance via the "direct" or Tc method, for the first time in all metallicity galaxy at z approx.2. We compare this result to several standard "bright-line" O abundance diagnostics, thereby testing these empirically calibrated diagnostics in situ. Finally, we explore the positions of lensed and unlensed galaxies in standard diagnostic diagrams, and explore the diversity of ionization conditions and mass-metallicity ratios at z=2.

Rigby, Jane↗
NASA NTRS2011

The Physical Conditions of a Lensed Star-Forming Galaxy at Z=1.7

We report rest-frame optical Keck/NIRSPEC spectroscopy of the brightest lensed galaxy yet discovered, RCSGA 032727-132609 at z=1.7037. From precise measurements of the nebular lines, we infer a number of physical properties: redshift ' extinction, star formation rate ' ionization parameter, electron density, electron temperature, oxygen abundance, and N/O, Ne/O, and Ar/O abundance ratios, The limit on [O III] 4363 A tightly constrains the oxygen abundance via the "direct" or Te method, for the first time in an average-metallicity galaxy at z approx.2. We compare this result to several standard "bright-line" O abundance diagnostics, thereby testing these empirically-calibrated diagnostics in situ. Finally, we explore the positions of lensed and unlensed galaxies in standard diagnostic diagrams, to explore the diversity of ionization conditions and mass-metallicity ratios at z=2.

Rigby, Jane↗
NASA NTRS2005

Ion Temperature Control of the Io Plasma Torus

We report on observational and theoretical studies of ion temperature in the Io plasma torus. Ion temperature is a critical factor for two reasons. First, ions are a major supplier of energy to the torus electrons which power the intense EUV emissions. Second, ion temperature determines the vertical extent of plasma along field lines. Higher temperatures spread plasma out, lowers the density and slows reaction rates. The combined effects can play a controlling role in torus energetics and chemistry. An unexpected tool for the study of ion temperature is the longitudinal structure in the plasma torus which often manifests itself as periodic brightness variations. Opposite sides of the torus (especially magnetic longitudes 20 and 200 degrees) have been observed on numerous occasions to have dramatically different brightness, density, composition, ionization state, electron temperature and ion temperature. These asymmetries must ultimately be driven by different energy flows on the opposite sides, presenting an opportunity to observe key torus processes operating under different conditions. The most comprehensive dataset for the study of longitudinal variations was obtained by the Cassini UVIS instrument during its Jupiter flyby. Steffl (Ph.D. thesis, 2005) identified longitudinal variations in all the quantities listed above wit the exception of ion temperature. We extend his work by undertaking the first search for such variation in the UVIS dataset. We also report on a 'square centimeter' model of the torus which extend the traditional 'cubic centimeter' models by including the controlling effects of ion temperature more completely.

Delamere, P. A.↗
DOE OSTI2021

Teaching a neural network to attach and detach electrons from molecules

Abstract Interatomic potentials derived with Machine Learning algorithms such as Deep-Neural Networks (DNNs), achieve the accuracy of high-fidelity quantum mechanical (QM) methods in areas traditionally dominated by empirical force fields and allow performing massive simulations. Most DNN potentials were parametrized for neutral molecules or closed-shell ions due to architectural limitations. In this work, we propose an improved machine learning framework for simulating open-shell anions and cations. We introduce the AIMNet-NSE (Neural Spin Equilibration) architecture, which can predict molecular energies for an arbitrary combination of molecular charge and spin multiplicity with errors of about 2–3 kcal/mol and spin-charges with error errors ~0.01e for small and medium-sized organic molecules, compared to the reference QM simulations. The AIMNet-NSE model allows to fully bypass QM calculations and derive the ionization potential, electron affinity, and conceptual Density Functional Theory quantities like electronegativity, hardness, and condensed Fukui functions. We show that these descriptors, along with learned atomic representations, could be used to model chemical reactivity through an example of regioselectivity in electrophilic aromatic substitution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Control of electron recollision and molecular nonsequential double ionization

Abstract Intense laser pulses lasting a few optical cycles, are able to ionize molecules via different mechanisms. One such mechanism involves a process whereby within one optical period an electron tunnels away from the molecule, and is then accelerated and driven back as the laser field reverses its direction, colliding with the parent molecule and causing correlated non-sequential double ionization (NSDI). Here we report control over NSDI via spectral-phase pulse shaping of femtosecond laser pulses. The measurements are carried out on ethane molecules using shaped pulses. We find that the shaped pulses can enhance or suppress the yield of dications resulting from electron recollision by factors of 3 to 6. This type of shaped pulses is likely to impact all phenomena stemming from electron recollision processes induced by strong laser fields such as above threshold ionization, high harmonic generation, attosecond pulse generation, and laser-induced electron diffraction.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2003

Review of the High Performance Antiproton Trap (HiPAT) Experiment at the Marshall Space Flight Center

The significant energy density of matter-antimatter annihilation is attractive to the designers of future space propulsion systems, with the potential to offer a highly compact source of power. Many propulsion concepts exist that could take advantage of matter-antimatter reactions, and current antiproton production rates are sufficient to support basic proof-of-principle evaluation of technology associated with antimatter- derived propulsion. One enabling technology for such experiments is portable storage of low energy antiprotons, allowing antiprotons to be trapped, stored, and transported for use at an experimental facility. To address this need, the Marshall Space Flight Center's Propulsion Research Center is developing a storage system referred to as the High Performance Antiproton Trap (HiPAT) with a design goal of containing 10(exp 12) particles for up to 18 days. The HiPAT makes use of an electromagnetic system (Penning- Malmberg design) consisting of a 4 Telsa superconductor, high voltage electrode structure, radio frequency (RF) network, and ultra high vacuum system. To evaluate the system normal matter sources (both electron guns and ion sources) are used to generate charged particles. The electron beams ionize gas within the trapping region producing ions in situ, whereas the ion sources produce the particles external to the trapping region and required dynamic capture. A wide range of experiments has been performed examining factors such as ion storage lifetimes, effect of RF energy on storage lifetime, and ability to routinely perform dynamic ion capture. Current efforts have been focused on improving the FW rotating wall system to permit longer storage times and non-destructive diagnostics of stored ions. Typical particle detection is performed by extracting trapped ions from HiPAT and destructively colliding them with a micro-channel plate detector (providing number and energy information). This improved RF system has been used to detect various plasma modes for both electron and ion plasmas in the two traps at MSFC, including axial, cyclotron, and diocotron modes. New diagnostics are also being added to HiPAT to measure the axial density distribution of the trapped cloud to match measured RF plasma modes to plasma conditions.

Pearson, J. B.↗
NASA NTRS1972

Design, fabrication, assembly and delivery of a laboratory prototype of a residual gas analyzer

The design, development, and testing of a wide mass range residual gas analyzer which will be one component of an integrated real time contamination monitor system are described. The instrument has been developed and tested to the laboratory prototype phase, demonstrating the performance that can be expected from a flight instrument of similar design. The instrument's analyzer is of the quadrupole type and a cold cathode ion source is employed as the ionizer. The associated electronics supply all necessary operating and mass sweep voltages for the ionizer, analyzer and electron multiplier ion detector. The instrument features a very fast linear electrometer with automatic range changing. The full mass range of 2 to 300 amu is automatically and repetitively scanned every sixty seconds and suitable telemetry outputs are provided for intensity and mass identification as well as a digital identification of the electrometer range.

Kreisman, W. S.↗
NASA NTRS2010

Composition Changes After the "Halloween" Solar Proton Event: The High-Energy Particle Precipitation in the Atmosphere (HEPPA) Model Versus MIPAS Data Intercomparison Study

We have compared composition changes of NO, NO2, H2O2,O3, N2O, HNO3 , N2O5, HNO4, ClO, HOCl, and ClONO2 as observed by the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on Envisat in the aftermath of the "Halloween" solar proton event (SPE) in October/November 2003 at 25-0.01 hPa in the Northern hemisphere (40-90 N) and simulations performed by the following atmospheric models: the Bremen 2D model (B2dM) and Bremen 3D Chemical Transport Model (B3dCTM), the Central Aerological Observatory (CAO) model, FinROSE, the Hamburg Model of the Neutral and Ionized Atmosphere (HAMMONIA), the Karlsruhe Simulation Model of the Middle Atmosphere (KASIMA), the ECHAM5/MESSY Atmospheric Chemistry (EMAC) model, the modeling tool for SO1ar Climate Ozone Links studies (SOCOL and SOCOLi), and the Whole Atmosphere Community Climate Model (WACCM4). The large number of participating models allowed for an evaluation of the overall ability of atmospheric models to reproduce observed atmospheric perturbations generated by SPEs, particularly with respect to NOS, and ozone changes. We have further assessed the meteorological conditions and their implications on the chemical response to the SPE in both the models and observations by comparing temperature and tracer (CH4 and CO) fields. Simulated SPE-induced ozone losses agree on average within 5% with the observations. Simulated NO(y) enhancements around 1 hPa, however, are typically 30% higher than indicated by the observations which can be partly attributed to an overestimation of simulated electron-induced ionization. The analysis of the observed and modeled NO(y) partitioning in the aftermath of the SPE has demonstrated the need to implement additional ion chemistry (HNO3 formation via ion-ion recombination and water cluster ions) into the chemical schemes. An overestimation of observed H2O2 enhancements by all models hints at an underestimation of the OH/HO2 ratio in the upper polar stratosphere during the SPE. The analysis of chlorine species perturbations has shown that the encountered differences between models and observations, particularly the underestimation of observed ClONO2 enhancements, are related to a smaller availability of ClO in the polar night region already before the SPE. In general, the intercomparison has demonstrated that differences in the meteorology and/or initial state of the atmosphere in the simulations causes a relevant variability of the model results, even on a short timescale of only a few days.

Funke, B.↗
DOE OSTI2024

Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me 2 -1.1.1, and 3 6 Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3) 2 is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3) 2 were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗