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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 343 records · Page 19

Predicting the chemical reactivity of organic materials using a machine-learning approach

Stability and compatibility between chemical components are essential parameters that need to be considered in the selection of functional materials in configuring a system. In configuring devices such as batteries or solar cells, not only the functionality of individual constituting materials such as electrodes or electrolyte but also an appropriate combination of materials which do not undergo unwanted side reactions is critical in ensuring their reliable performance in long-term operation. While the universal theory that can predict the general chemical reactivity between materials is long awaited and has been the subject of studies with a rich history, traditional ways proposed to date have been mostly based on simple electronic properties of materials such as electronegativity, ionization energy, electron affinity and hardness/softness, and could be applied to only a small group of materials. Moreover, prediction has often been far from accurate and has failed to offer general implications; thus it was practically inadequate as a selection criterion from a large material database, i.e. data-driven material discovery. Herein, we propose a new model for predicting the general reactivity and chemical compatibility among a large number of organic materials, realized by a machine-learning approach. As a showcase, we demonstrate that our new implemented model successfully reproduces previous experimental results reported on side-reactions occurring in lithium–oxygen electrochemical cells. Furthermore, the mapping of chemical stability among more than 90 available electrolyte solvents and the representative redox mediators is realized by this approach, presenting an important guideline in the development of stable electrolyte/redox mediator couples for lithium–oxygen batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A model of Comet P/Giacobini-Zinner

A computer model of Comet P/Giacobini-Zinner is presented which contains photoprocesses, gas-phase chemical kinetics, energy balance, multifluid hydrodynamics with a transition to free molecular flow, and solar wind interaction. Recently the physics for electrons in the model has been improved by including electron impact ionization and dissociation and separately accounting for electron energetics. Electron heating and cooling mechanisms include photoprocesses, recombination processes, inelastic and elastic collisions with heavy molecules, and expansion cooling. The model incorporates an internally consistent interaction of the solar wind with the coma gas using the axisymmetric ideal fluid dynamic equations. The nuclear size and composition have been chosen to make the calculations relevant to the September 11, 1985 International Cometary Explorer (ICE) encounter with Comet P/Giacobini-Zinner. Model profiles of the temperature, velocity, and number density of the electrons are in good agreement with measurements along ICE's trajectory. The results indicate the probe passed through a region of the coma at the onset of the plasma tail.

Boice, D. C.↗

Efficient Intermolecular Energy Exchange and Soft-ionization of Water at Nanoplatelet Interfaces

X-ray, energetic photon and electron irradiation can ionize and electronically excite target atoms and molecules. These excitations undergo complicated relaxation and energy transfer processes that ultimately determine the manifold of system responses to the deposited excess energy. In weakly bound gas- and solution-phase samples, intermolecular Coulomb decay (ICD) and electron-transfer mediated decay (ETMD) can occur with neighboring atoms or molecules leading to efficient transfer of the excess energy to the surroundings. In ionic solids such as metal-oxides, intra- and inter-atomic Auger decay produces localized final states that lead to lattice damage and typically removal of cations from the substrate. The relative importance of Auger stimulated damage (ASD) versus ICD and ETMD in micro-solvated nanoparticle interfaces is not known. Though ASD is generally expected, essentially no lattice damage and very efficient ICD and ETMD resulting from ionization and electronic excitation of micro-solvated boehmite (AlOOH) nanoplatelets has been observed. Efficient energy transfer and soft ionization of interfacial molecules is likely a general phenomenon at gas-oxyhydroxide nanoparticle interfaces where the density of states of the ionized chemisorbed species significantly overlap the core hole states of the solid.

Jones, Brant M.↗

Spectra of High-Ionization Seyfert 1 Galaxies: Implications for the Narrow-Line Region

We present line profiles and profile parameters for the Narrow-Line Regions (NLRs) of six Seyfert 1 galaxies with high-ionization lines: MCG 8-11-11, Mrk 79, Mrk 704, Mrk 841, NGC 4151, and NGC 5548. The sample was chosen primarily with the goal of obtaining high-quality [Fe VII] lambda6087 and, when possible, [Fe X] lambda6374 profiles to determine if these lines are more likely formed in a physically distinct 'coronal line region' or are formed throughout the NLR along with lines of lower critical density (n(sub cr)) and/or Ionization Potential (IP). We discuss correlations of velocity shift and width with n(sub cr) and IP. In some objects, lines of high IP and/or n(sub cr) are systematically broader than those of low IP/n(sub cr). Of particular interest, however, are objects that show no correlations of line width with either IP or n(sub cr). In these objects, lines of high and low IP/n(sub cr), are remarkably similar, which is difficult to reconcile with the classical picture of the NLR, in which lines of high and low IP/n(sub cr) are formed in physically distinct regions. We argue for similar spatial extents for the flux in lines with similar profiles. Here, as well as in a modeling-oriented companion paper, we develop further an idea suggested by Moore & Cohen that objects that do and do not show line width correlations with IP/n(sub cr) can both be explained in terms of a single NLR model with only a small difference in the cloud column density distinguishing the two types of object. Overall, our objects do not show correlations between the Full Width at Half-Maximum (FWHM) and IP and/or n(sub cr). The width must be defined by a parameter that is sensitive to extended profile wings in order for the correlations to result. We present models in which FWHM correlations with IP and/or n(sub cr) result only after simulating the lower spectral resolution used in previous observational studies. The models that simulate the higher spectral resolution of our observational study produce line width correlations only if the width is defined by a parameter that is more sensitive to extended profile wings than is the FWHM. Our sample of six objects is in effect augmented by incorporating the larger sample (16 objects) of Veilleux into some of our discussion. This paper focuses on new interpretations of NLR emission-line spectra and line profiles that stem directly from the observations. Paper 2 focuses on modeling and complements this paper by illustrating explicitly the effects that spatial variations in electron density, ionization parameter, and column density have on model profiles. By comparing model profiles with the observed profiles presented here, as well as with those presented by Veilleux, Paper 2 yields insight into how the electron density, ionization parameter, and column density likely vary throughout the NLR.

Moore, David↗

A compact dication source for Ba 2+ tagging and heavy metal ion sensor development

Here, we present a tunable metal ion beam that delivers controllable ion currents in the picoamp range for testing of dry-phase ion sensors. Ion beams are formed by sequential atomic evaporation and single or multiple electron impact ionization, followed by acceleration into a sensing region. Controllability of the ionic charge state is achieved through tuning of electrode potentials that influence the retention time in the ionization region. Barium, lead, and cadmium samples have been used to test the system, with ion currents identified and quantified using a quadrupole mass analyzer. Realization of a clean Ba 2+ ion beam within a bench-top system represents an important technical advance toward the development and characterization of barium tagging systems for neutrinoless double beta decay searches in xenon gas. This system also provides a testbed for investigation of novel ion sensing methodologies for environmental assay applications, with dication beams of Pb 2+ and Cd 2+ also demonstrated for this purpose.

47 OTHER INSTRUMENTATION↗

Polarization asymmetry in two-electron photodetachment - A cogent test of the ionization threshold law

A very sensitive test of the electron-atom ionization threshold law is suggested: for spin-aligned heavy negative ions it consists of measuring the polarization asymmetry A(PA) coming from double detachment by left- versus right-circularly polarized light. The respective yields are worked out for the Te(-) (5p)5 2P(3/2) ion. The Coulomb-dipole theory predicts A(PA) to be the ratio of two oscillating functions in sharp contrast to any power law (specifically that of Wannier, 1953) for which the ratio is expected to be a smooth function of energy.

Temkin, A.↗

The role of matrix material and CCl4 (electron acceptor) on the ionization mechanisms of matrix-isolated naphthalene

The formation mechanisms and optical properties of polycyclic aromatic hydrocarbons (PAH) isolated in argon and neon matrices were studied in a systematic manner in an attempt to provide spectroscopic data on PAH ions under conditions relevant to astrophysical applications. The results obtained indicate the strong influence of the matrix material on the competing radiative (fluorescence and phosphorescence) and nonradiative (internal conversion and intersystem crossing) relaxation processes of the trapped molecule.

Salama, F.↗

An asymptotic state of the critical ionization velocity phenomenon

The paper considers the problem of how the momentum of ions created by electron impact ionization of neutrals moving at a speed v(0) perpendicular to the magnetic field through a background plasma is coupled to this plasma. It has been found that the plasma accelerates, and the relative velocity between neutrals and plasma decreases. If this decrease is rapid and large enough, the critical ionization velocity (CIV) phenomenon may turn off. Equations for the evolution of plasma density, electron and ion thermal energy, and plasma velocity have been derived. It was found that the CIV process reaches an asymptotic quasi-steady state, in which the ionization rate reaches a constant value which depends on the properties of the surrounding medium and the value of v(0).

Goertz, C. K.↗

Optical Emissions from Proton Aurora

Hydrogen emissions are the signature of proton aurora. The Doppler-shifted hydrogen emission lines can be interpreted in terms of the mean energy of the precipitating protons. A red shifted component of the line profiles observed from the ground indicates upward going hydrogen atoms due to angular redistribution of the precipitation. Secondary electrons from ionization and stripping collisions also contribute to the auroral emissions. Since the energy distribution of these secondaries has a lower mean energy than secondary electrons in electron aurora, the relative brightness of eniission features differs from that in electron aurora. The secondaries contribute little to additional ionization. These differences between proton and electron aurora can lead to misinterpretation when brightness ratios are used to derive ionospheric conductances with parameterizations that are based on electron aurora.

Lummerzheim, D.↗

The effect of a non-Maxwellian electron distribution on oxygen and iron ionization balances in the solar corona

Analytic expressions are derived for ionization and recombination rates in a parameterized non-Maxwellian electron velocity distribution with an enhanced high-energy tail. These expressions are then used in investigating the effect of such an enhancement in the high-energy tail of the coronal electron velocity distribution on the oxygen and iron ionization balances, O(+6) - O(+7) and Fe(+11) - Fe(+12). Relative to a Maxwellian of the same mean electron energy, the degree of ionization allowed by such a distribution is found to be either unchanged or slightly decreased for iron but often substantially increased for oxygen. The greater sensitivity of oxygen ionization balance to the high-energy distribution tail derives from the higher oxygen ionization threshold energy. It is noted that the electron temperature inferred from a measurement of the oxygen ionization ratio, O(+6)/O(+7), could indeed overestimate the actual coronal electron temperature by nearly 10 to the 6th K if the coronal electron distribution is incorrectly assumed to be Maxwellian.

Owocki, S. P.↗

Sheath transitions in a cylindrical filament discharge: Axisymmetric 1D3V PIC-MCC simulations

We present the first nonplanar hot cathode discharge simulations that capture the role of the trapped-ions plasma, elucidating new phenomena unobservable in planar geometric discharges. A discharge struck between a single emitting wire filament cathode and a bounding anode is simulated in cylindrical geometry using an axisymmetric (radial) particle-in-cell Monte-Carlo collisions code. Operating the discharge near its ionization energy threshold can lead to the formation of a two plasma mode (TPM). One plasma forms in the conventional upstream region through electron impact ionization of background neutrals. A second plasma, whose global effect on the discharge was not previously well understood, forms downstream through the trapping of cold ions in the potential well of the filament’s virtual cathode, a process enabled by ion-neutral charge exchange collisions. Three space charge regions intersperse the electrode gap—an emissive sheath between the cathode filament and trapped-ions plasma, a double layer between the two plasmas, and a classical sheath between the upstream plasma and the outer anode. Simulations exhibit mode transitions and quenching instabilities that transform the discharge between the TPM and other single-plasma sheath modes that include classical (temperature-limited), space charge limited, and inverse (anode glow) modes. The transitions are explained via “aid-and-compete” dynamics wherein the growth of one plasma enhances growth in the other while concurrently exhibiting expansion dynamics antagonistic to each other. The system exhibits strong hysteresis memory during the mode transitions. Improved understanding and control of these sheath mode transitions are expected to benefit plasma applications with hot cathodes.

Electrical hysteresis↗