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Results for “IONIZATION POTENTIAL”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

The ionization structure of the circumstellar envelope of Alpha Orionis

The physical processes which affect the ionization of the outer circumstellar envelope of Alpha Ori are analyzed and evaluated. The ultraviolet radiation fields of the chromosphere and the interstellar medium dominate the envelope, and the most common forms of all species are neutral atoms and first ions. Hydrogen recombines just outside the chromosphere, where atoms with smaller ionization potential are essentially fully ionized. The heavier ions gradually recombine with increasing distance from the star, until the interstellar radiation field reverses this trend. The electron fraction in the outer envelope is approximately equal to the abundance of all such heavy atoms, i.e., of the order of 0.0001. The analysis is applied to the case of neutral K, whose density in the envelope has been determined by scattering experiments. The theory predicts that the slope of the K I density distribution should decrease from -1.5 to -3.5 in the outer envelope. The mass loss rate of Alpha Ori implied by the K I scattering experiments is 4 x 10 to the -6th solar mass/yr.

Glassgold, A. E.↗
NASA NTRS1986

Cataractogenic potential of ionizing radiations in animal models that simulate man

Aspects of experiments on radiation-induced lenticular opacification during the life spans of two animal models, the New Zealand white rabbit and the rhesus monkey, are compared and contrasted with published results from a life-span study of another animal model, the beagle dog, and the most recent data from the ongoing study of the survivors from radiation exposure at Hiroshima and Nagasaki. An important connection among the three animal studies is that all the measurements of cataract indices were made by one of the authors (Lee), so variation from personal subjectivity was reduced to a minimum. The primary objective of the rabbit experiments (radiations involved: Fe-56, Ar-40, and Ne-20 ions and Co-60 gamma photons) is an evaluation of hazards to astronauts from Galactic particulate radiations. An analogous evaluation of hazards from solar flares during space flight is being made with monkeys exposed to 32, 55, 138 and 400-MeV protons. Conclusions are drawn about the proper use of animal models to simulate radiation responses in man and the levels of radiation-induced lenticular opacification that pose risks to man in space.

Lett, J. T.↗
NASA NTRS1996

Fullerene Propellant Research for Electric Propulsion

The large mass, low first ionization potential and large electron impact ionization cross-section make Buckminsterfullerene (carbon 60) potentially attractive as an ion engine propellant. It has the potential for significant increases in engine efficiency over that obtained with xenon at specific impulses less than 3 000 s. One problem encountered in fullerene ion engines has been dissociation of the propellant. Previously this was attributed to thermal decomposition due to operation of the ion engine at temperatures greater than 1073 K. However, during tests conducted at temperatures lower than 1073 K fullerene fragmentation was still observed. This prompted an investigation to determine if the dissociation was still due to thermal effects or if it was due to collisional processes in the discharge chamber.

fullerenes↗
DOE OSTI2020

Pushing the limits of the electrochemical window with pulse radiolysis in chloroform

Pulse radiolysis (PR) enables the full redox window of a solvent to be accessed, as it does not require electrodes or electrolyte which limit the potentials accessible in voltammetry measurements. PR in chloroform has the additional possibility to enable reaching highly positive potentials because of its large ionization potential (IP). We report PR experiments demonstrated the formation of the (deuterated) chloroform radical cation CDCl 3 + ˙, identifying it as the source of the broad absorption in the visible part of the spectrum. Results indicated that solutes with a redox potential up to +3.7 V vs. Fc/Fc + can be oxidized by CDCl 3 + ˙, which is far beyond what is possible with electrochemical techniques. Oxidation is not efficient because of rapid geminate recombination with chloride counterions, but also due to rapid decomposition of CDCl 3 + ˙ which limits the yield of otherwise longer-lived free ions. The rapid, 6 ± 3 ns, decomposition, confirmed by two independent experiments, means that a solute must be present at a concentration >100 mM to capture >90% of the free holes formed. Addition of ethene removes the broad, overlapping absorptions from ubiquitous (chlorine atom, solute) complexes created by PR in halogenated solvents enabling clear observation of solute cations. The results also unravel the complex radiation chemistry of chloroform including the large reported value G (–CHCl 3 ) = 12 molecules/100 eV for the decomposition of chloroform molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

(abstract) Design and Testing of a Fullerene RF Ion Engine

Because of the large mass, low ionization potential and large electron impact ionization cross section, use of buckminsterfullerene (C 60 ) as a propellant might result in significant increases in ion engine efficiency over that obtained with xenon at low specific impulse. Consequently, an experimantal program to investigate the feasibility of using fullerenes as a propellant was initiated. To eliminate the possibility of hot cathode surfaces causing fragmentation, fabrication of a radio-frequency discharge chamber was pursued. Experimental results using the radio-frequency source will be presented.

fullerenes↗
NASA NTRS2020

Plasma-environment effects on K lines of astrophysical interest III. IPs, K thresholds, radiative rates, and Auger widths in Fe ix – Fe xvi

Aims. In the context of black-hole accretion disks, we aim to compute the plasma-environment e ects on the atomic parameters used to model the decay of K-vacancy states in moderately charged iron ions, namely Fe ix – Fe xvi. Methods. We used the fully relativistic multiconfiguration Dirac–Fock method approximating the plasma electron–nucleus and electron–electron screenings with a time-averaged Debye–Hückel potential. Results. We report modified ionization potentials, K-threshold energies, wavelengths, radiative emission rates, and Auger widths for plasmas characterized by electron temperatures and densities in the ranges 10^(5)-10^(7) K and 10^(18)-10^(22)/cu. cm. Conclusions. This study confirms that the high-resolution X-ray spectrometers onboard the future XRISM and Athena space missions will be capable of detecting the lowering of the K edges of these ions due to the extreme plasma conditions occurring in accretion disks around compact objects.

J. Deprince↗
NASA NTRS2020

Plasma environment effects on K lines of astrophysical interest IV. IPs, K thresholds, radiative rates, and Auger widths in Fe ii–Fe viii

Aims. Within the framework of compact-object accretion disks, we calculate plasma environment e ects on the atomic structure and decay parameters used in the modeling of K lines in lowly charged iron ions, namely Fe ii–Fe viii. Methods. For this study, we used the fully relativistic multiconfiguration Dirac–Fock method approximating the plasma electron–nucleus and electron-electron screenings with a time-averaged Debye-Hückel potential. Results. We report modified ionization potentials, K-threshold energies, wavelengths, radiative emission rates, and Auger widths for plasmas characterized by electron temperatures and densities in the ranges 10(exp 5)-10(exp 7) K and 10(exp 18)-10(exp 22) per cu.cm. In addition, we propose two universal fitting formulae to predict the IP and K-threshold lowerings in any elemental ion. Conclusions. We conclude that the high-resolution X-ray spectrometers onboard the future XRISM and ATHENA space missions will be able to detect the lowering of the K edges of these Fe ions due to the extreme plasma conditions occurring in the accretion disks around compact objects.

J. Deprince↗
NASA NTRS2010

Resolving the xi Boo Binary with Chandra, and Revealing the Spectral Type Dependence of the Coronal "Fip Effect"

On 2008 May 2, Chandra observed the X-ray spectrum of xi Boo (G8 V+K4 V), resolving the binary for the first time in X-rays and allowing the coronae of the two stars to be studied separately. With the contributions of ξ Boo A and B to the system's total X-ray emission now observationally established (88.5% and 11.5% respectively), consideration of mass loss measurements for GK dwarfs of various activity levels (including one for xi Boo) leads to the surprising conclusion that xi Boo B may dominate the wind from the binary, with xi Boo A's wind being very weak despite its active corona. Emission measure (EM) distributions and coronal abundances are computed for both stars and compared with Chandra measurements of other moderately active stars with G8-K5 spectral types, all of which exhibit a narrow peak in EM near log T = 6.6, indicating that the coronal heating process in these stars has a strong preference for this temperature. As is the case for the Sun and many other stars, our sample of stars shows coronal abundance anomalies dependent on the first ionization potential (FIP) of the element. We see no dependence of the degree of FIP effect on activity, but there is a dependence on spectral type, a correlation that becomes more convincing when moderately active main-sequence stars with a broader range of spectral types are considered. This clear dependence of coronal abundances on spectral type weakens if the stellar sample is allowed to be contaminated by evolved stars, interacting binaries or extremely active stars with logLX 29, explaining why this correlation has not been recognized in the past.

CHANDRA↗
DOE OSTI2025

Laser resonance ionization spectroscopy of thorium

High-lying Rydberg and autoionizing (AI) states of thorium (Th) have been studied via resonance laser ionization spectroscopy at both TRIUMF Canada’s particle accelerator center and Oak Ridge National Lab (ORNL). Multiple Rydberg series converging to the ionization potential (IP) were observed via different stepwise laser excitation schemes and were assigned to be the 6d 2 7s ( 4 F 3/2 ) np, nd, and nf series. Analysis of these series enabled the determination of the IP to be 50 868.735(54) cm −1 , which improved the precision by two orders of magnitude over the current adopted NIST value of 50 867(2) cm −1 . Additionally, four AI Rydberg series were identified and assigned to nf and nd series converging to the 6d 2 7s 4 F 5/2 and 6d7s 2 2 D 3/2 metastable states of Th + . In conclusion, the measured energies of the Rydberg and AI Rydberg states are reported, and observed perturbations within the series are discussed.

Rydberg series↗
DOE OSTI2023

Choline Fluoride-Ethylene glycol deep eutectic solvent mixture – Synthesis and physicochemical properties

A critical factor in achieving tunability in DESs is varying the type of hydrogen bond acceptors (HBAs) and donors (HBDs). Choline halides (ChX), such as ChCl and ChBr, have been studied to investigate the effect of the choline anion on DESs. However, ChF-based DESs have been underrepresented in scientific research. ChF has excellent potential, such as high electron affinity, ionization potential, and strong hydrogen bond interactions. Moreover, ChF-based DES can lead to a deeper understanding of DESs due to the NMR-active 19F nuclear spin nature. We report the first synthesis and characterization of choline fluoride-EG (1:2, ChF:EG) DES, which we named “EthalineF.” We studied this mixture using various spectroscopic techniques, including NMR, FT-IR, Raman, and UV–vis spectroscopies. Polarity, density, viscosity, and conductivity measurements were collected as well. Transient absorption spectroscopy (TAS) was used to study the solvation dynamics of EthalineF. 19F NMR indicated that some fluoride anions (~15%) are coordinated to the choline cation. In EthalineF, the new type of observed fluoride anions is proposed to be a tight-binding choline-fluoride ion pair. Further, EthalineF has a larger solvodynamic radius than Ethaline. This can explain the lower conductivity for EthalineF compared to Ethaline despite the higher fluidity and solvation dynamics for EthalineF.

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

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

In this work, we present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn–Sham orbitals. Finally, we conclude with calculations of energies as a function of FONs using various SIC-scaling methods to test the limits of the FLO-SIC formalism on a variety of multielectron systems. We find that these relatively simple scaling methods do improve the prediction of total energies of atomic systems as well as enhance the accuracy of energies as a function of FONs for other multielectron chemical species.

fractional occupation number↗
NASA NTRS1981

The ionization state in a gas with a non-Maxwellian electron distribution

The inferred degree of ionization of a gas is often used in astrophysics as a diagnostic of the gas temperature. In the solar transition region and corona, in the outer atmospheres of cool stars, and in some portions of the interstellar medium), photoionization can be neglected, and the ionization state is fixed by the balance between ion-electron collisional ionization and dielectronic and/or radiative recombination. Under these conditions, higher degrees of ionization result from higher energy ion-electron collisions which are common in a high temperature gas. Actually, ionization occurs through collisions with electrons that have kinetic energies greater than the ionization potential of the given ion, and so the ionization rate depends on to the number of such high-energy electrons in the tail of the electron velocity distribution. High-velocity electrons move across large distances between effective coulomb collisions, and, in a strong temperature or density gradient, the tail can be overpopulated relative to Maxwell-Boltzmann distribution of equivalent energy density. Thus, the ionization rate can also be greatly increased. These effects for a parameterized form of the electron distribution function with an enhanced high-velocity tail, namely the kappa distribution are illustrated.

Owocki, S. P.↗
NASA NTRS1985

Ionized polycyclic aromatic hydrocarbons and the diffuse interstellar bands

A good case has recently been made that the unidentified infrared emission features arise from positively charged, partially hydrogenated polycyclic aromatic hydrocarbons (PAHs). In this letter it is suggested that these exceedingly stable ions are also the carriers of the diffuse interstellar bands. Although a large variety of PAH isomers is possible, the more condensed forms are substantially more stable than the less condensed forms and are expected to be dominant in the harsh interstellar environment. While neutral PAHs do not absorb in the visible, their ionized counterparts do. Because of their low ionization potential, a substantial fraction of the interstellar PAHs will be ionized. Visible spectra of the most stable PAH cations isolated in glasses are compared directly to the interstellar band spectra. Although the laboratory spectra are on an extremely compressed scale and solid state shifts are present, the comparison is favorable. Since little information is available concerning the spectroscopic properties of these species in the gas phase, a considerable amount of laboratory and theoretical work is called for to test this hypothesis.

Crawford, M. K.↗
DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

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

Transient methods for understanding the properties of strongly oxidizing radicals

This review discusses the properties of strongly oxidizing radicals in organic and aqueous media and highlights the challenges in obtaining accurate values of their reduction potentials. Transient redox equilibrium methods based on the use of strong photooxidants or initiated by pulse radiolysis are shown to provide versatile approaches for decoupling electron transfer reactions from follow-up reactivity of unstable radical species, resulting in accurate values of reduction potentials of very positive couples, including some solvent radical cations. Here, we also show that correlations of reduction potentials with Hammett Σσ + p parameters, as well as gas phase ionization potentials, can be used to estimate the redox properties of unknown couples within a homologous series of compounds. The effects of ion pairing and hemicolligation on redox properties of organic and inorganic radicals are also discussed.

14 SOLAR ENERGY↗