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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Modulated voltage metastable ionization detector

The output current from a metastable ionization detector (MID) is applied to a modulation voltage circuit. An adjustment is made to balance out the background current, and an output current, above background, is applied to an input of a strip chart recorder. For low level concentrations, i.e., low detected output current, the ionization potential will be at a maximum and the metastable ionization detector will operate at its most sensitive level. When the detected current from the metastable ionization detector increases above a predetermined threshold level, a voltage control circuit is activated which turns on a high voltage transistor which acts to reduce the ionization potential. The ionization potential applied to the metastable ionization detector is then varied so as to maintain the detected signal level constant. The variation in ionization potential is now related to the concentration of the constituent and a representative amplitude is applied to another input of said strip chart recorder.

Carle, G. C.↗
NASA NTRS1980

Velocity structure in long period variable star atmospheres

A regression analysis of the dependence of absorption line velocities on wavelength, line strength, excitation potential, and ionization potential is presented. The method determines the region of formation of the absorption lines for a given data and wavelength region. It is concluded that the scatter which is frequently found in velocity measurements of absorption lines in long period variables is probably the result of a shock of moderate amplitude located in or near the reversing layer and that the frequently observed correlation of velocity with excitation and ionization are a result of the velocity gradients produced by this shock in the atmosphere. A simple interpretation of the signs of the coefficients of the regression analysis is presented in terms of preshock, post shock, or across the shock, together with criteria for evaluating the validity of the fit. The amplitude of the reversing layer shock is estimated from an analysis of a series of plates for four long period variable stars along with the most probable stellar velocity for these stars.

Pilachowski, C.↗
DOE OSTI2021

Circuit Analysis of Ionizing Surface Potential Measurements of Electrolyte Solutions

Surface potential measurement values of the gas-liquid interface can be ambiguous despite the numerous electrochemical approaches used for quantification of the reported values. Calibration and normalization methods are not standardized, which often undermines the robustness of the reported values. Surface potential instrumentation and data interpretation also varies significantly across literature. Here, we propose a circuit model for an ionizing surface potential method based on the alpha decay of a radioactive americium-241 electrode. We evaluate the robustness of the circuit model for quantifying the surface potential at the air-aqueous interface. We then show successful validation of our circuit model through determination of the surface tension of the air-electrolyte interface with comparison to respective surface tension literature values. This validation reveals the reliability of surface potential measurements using the americium-241 ionizing method. We also report the surface potential difference of the air/water interface to be –0.49 V ± 0.01 V consistent with hydrogens of water pointing toward the air phase.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N 5 ) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N 2 + , and CO + radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.

Hamiltonians↗
NASA NTRS2020

On the changes in the physical properties of the ionized region around the Weigelt structures in n Carinae over the 5.54-yr spectroscopic cycle

We present HST/STIS observations and analysis of two prominent nebular structures around the central source of η Carinae, the knots C and D. The former is brighter than the latter for emission lines from intermediate or high ionization potential ions. The brightness of lines from intermediate and high ionization potential ions significantly decreases at phases around periastron. We do not see conspicuous changes in the brightness of lines from low ionization potential (<13.6 eV) ions over the orbital period. Line ratios suggest that the total extinction towards the Weigelt structures is AV=2.0. Weigelt C and D are characterized by an electron density o f10(exp 6.9)/cu.cm that does not significantly change throughout the orbital cycle. The electron temperature varies from 5500K (around periastron) to 7200K (around apastron). The relative changes in the brightness of He I lines are well reproduced by the variations in the electron temperature alone. We found that, at phases around periastron, the electron temperature seems to be higher for Weigelt C than that of D. The Weigelt structures are located close to the Homunculus equatorial plane, at a distance of about 1240 AU from the central source. From the analysis of proper motion and age, the Weigelt complex can be associated with the equatorial structure called ‘Butterfly Nebula’ surrounding the central binary system.

M. Teodoro↗
NASA NTRS1994

Excimer laser produced plasmas in copper wire targets and water droplets

Elastically scattered incident radiation (ESIR) from a copper wire target illuminated by a KrF laser pulse at lambda = 248 nm shows a dinstinct two-peak structure which is dependent on the incident energy. The time required to reach the critical electron density (n(sub c) approximately = 1.8 x 10(exp 22) electrons/cu cm) is estimated at 11 ns based on experimental results. Detailed ESIR characteristics for water have been reported previously by the authors. Initiation of the broadband emission for copper plasma begins at 6.5 +/- 1.45 ns after the arrival of the laser pulse. However, the broadband emission occurs at 11 +/- 0.36 ns for water. For a diatomic substance such as water, the electron energy rapidly dissipates due to dissociation of water molecules, which is absent in a monatomic species such as copper. When the energy falls below the excitation energy of the lowest electron state for water, it becomes a subexcitation electron. Lifetimes of the subexcited electrons to the vibrational states are estimated to be of the order of 10(exp -9) s. In addition, the ionization potential of copper (440-530 nm) is approximately 6 eV, which is about two times smaller than the 13 eV ionization potential reported for water. The higher ionization potential contributes to the longer observed delay time for plasma formation in water. After initiation, a longer time is required for copper plasma to reach its peak value. This time delay in reaching the maximum intensity is attributed to the energy loss during the interband transition in copper.

Song, Kyo-Dong↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. Here, we verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1954

Determination of Flame Temperatures from 2000 to 3000 K by Microwave Absorption

Equations are derived for the measurement of flame temperatures from the attenuation of a microwave beam by temperature-induced free electrons from chemical elements introduced in the flame. Corrections are developed to account for the electron distribution in the flame. Procedure for obtaining the temperature from absorption is outlined. The free electron collision frequency and an effective ionization potential for four alkali elements were determined experimentally. The data were taken on a gas burner with a temperature range from 1900deg to 2400deg K. The effective ionization potential of sodium agrees with the spectral-line limit value. From these experimental ionization potentials and the experimental collision frequency, an accuracy of +/-600 K in the temperature was obtained. Fluctuating and average temperature data of a liquid propellant burner are presented primarily from 1.25-centimeter-wavelength microwave measurements in comparison with simultaneous two-color pyrometer and sound intensity measurements in the region from 2200deg to 2900deg K.

Kuhns, Perry W↗
NASA NTRS1983

The relative abundances of Sn, Te, Xe, Ba and Ce

Elements with even atomic number (Z) in the interval 50 or = Z or = 58 were resolved in the cosmic radiation using the Heavy Nuclei Experiment on the HEAO-3 satellite. Their relative abundances were compared with the results expected from pure r-process material, pure s-process material, and solar system material, both with and without a modification due to possible first ionization potential effects. Such effects may be the result of the preferential acceleration, and hence enhancement in the cosmic rays, of those elements having low first ionization potentials. Measurements were found to be inconsistent with pure r-process material at the greater than 98% confidence level whether or not the first ionization potential adjustments are made.

Krombel, K. E.↗
NASA NTRS1992

Hydrogen molecules and chains in a superstrong magnetic field

The electronic structures of hydrogen polymolecules H(n) (n = 2,3,4,...) is studied in a superstrong magnetic field (B greater than about 10 exp 12 G) typically found on the surface of a neutron star. Simple analytical scaling relations for several limiting cases (e.g., large n, high B field) are derived. The binding energies of H(n) molecules are numerically calculated for various magnetic-field strengths. For a given magnetic-field strength, the binding energy per atom in the H(n) molecules is found to approach a constant value as n increases. For typical field strengths of interest, energy saturation is essentially achieved once n exceeds 3 to 4. Also considered is the structure of negative H ions in a high magnetic field. For B about 10 exp 12 G, the dissociation energy of an atom in a hydrogen chain and the ionization potential of H(-) are smaller than the ionization potential of neutral atomic hydrogen.

Lai, Dong↗
NASA NTRS1988

Cosmic-ray energy spectra between 10 and several hundred GeV per atomic mass unit for elements from Ar-18 to Ni-28 - Results from HEAO 3

Results from the Heavy Nuclei experiment on HEAO 3 are used to determine the primary abundances of Ni and Fe. Ni and Fe are found to have nearly constant relative abundances over the interval of 10 to about 500 GeV per amu. Individual secondary elements derived principally from interactions of primary Fe nuclei are shown to display a power-law decrease in relative abundance up to about 150 GeV per amu. Ar/Fe and Ca/Fe ratios of 2.6 + or - 0.7 percent and 8.8 + or - 0.7 percent, respectively, are found, confirming a fractionation of source abundances in which elements with high values of the first ionization potential are depleted relative to those with low first ionization potential.

Binns, W. R.↗
NASA NTRS2002

FIP, FIT or MAD? Analysis of High Signal-to-Noise ASCA Spectra of Coronal Stars

ASCA (Advanced Satellite for Cosmology and Astrophysics) and EUVE (Extreme Ultraviolet Explorer) spectra of active late-type stars imply that Fe and other medium-Z elements may be 2-10 times less abundant in the coronae of these stars than in their photo-spheres (the MAD effect). These deficiencies may be related to the solar FIP (First Ionization Potential) effect, in which Fe and other low First Ionization Potential elements appear enriched in the solar corona over their photospheric values. The FIP effect is time variable. As part of this proposal, the K0-2 III star, 29 Draconis, was observed in X rays with the ASCA spacecraft in order to measure the coronal abundances of this star at three different stellar longitudes over its 31-day rotation cycle. The goal of the observations was to learn whether coronal abundances, and hence coronal magnetic structure, vary across the surface of 29 Draconis in phase with the motion of dark star-spots across its disk. A second task included in this project was a systematic reanalysis of 18-20 deep exposures of active coronal stars, which were extracted from the ASCA public archives. New thermal models were computed for each spectrum in order to derive coronal metal abundances for each star. The goal of this survey was to search for possible trends in coronal abundance with various stellar parameters such as rotation, chromospheric activity levels at ultraviolet and optical wavelengths, or evolutionary stage.

Simon, Theodore↗
DOE OSTI2022

Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase

Absolute thermodynamic quantities for critical chemical reactions are needed to determine the role of solvents and reactive environments in catalysis and electrocatalysis beyond the relative scales typically employed. In principle, theoretical methods can provide such quantification but are often hindered by the innate complexity of strong electron correlation and dynamic relaxation of solvent environments. Here, we present and validate a protocol for calculating the redox potentials of ferrocene/ferrocenium redox pair in the acetonitrile. Equation-of-motion ionization potential coupled-cluster single-double (EOM-IP-CCSD) and effective fragment potential (EFP) methods are used to characterize the adiabatic and vertical ionization potentials (IP) as well as the electron affinity processes. We benchmark molecular mechanics against the EFP model to show the differences in ferrocene electronic polarizability in two redox states. Our best estimate of the redox potential (4.94 eV) agrees well with the experimental value (4.93 eV). This demonstrated the ability of modern computational methods to predict absolute redox potentials quantitatively and, more critically, quantify the correlation of dynamic effects, which underlie their origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

The ultraheavy cosmic rays - Propagation and selective acceleration

Results of calculations of ultraheavy cosmic ray propagation are examined in the light of recent observations and theoretical advances with the objective of distinguishing the effects of propagation from nucleosynthesis and preferential acceleration. The results presented here have been calculated by the method described in Margolis (1983), with elements from iron (Z = 26) to uranium (Z = 92) combined in a single calculation. The source abundances of Anders and Ebihara (1982) have been used as a reference composition. It is shown, in particular, that the relative abundances of Sr and Ba are substantially increased by using the modified ionization potential dependence (MIPD) compared with solar abundances and the first ionization potential dependence (FIPD) model. In contrast, Pb shows similar enhancements in both FIPD and MIPD models.

Margolis, S. H.↗
NASA NTRS2009

Electric propulsion device for high power applications

An electric propulsion device is disclosed having an anode and a cathode. The propulsion device includes a discharge annulus having the anode adjacent an end region thereof. At least one inlet aperture is adjacent the anode, the aperture(s) having propellant gas flow therethrough into the discharge annulus. The propellant gas has an ionization potential. Opposed, dielectric walls define the annulus, with at least one of the opposed dielectric walls having pores therein, the pores having cooling gas flow therethrough into the discharge annulus and substantially adjacent the opposed dielectric wall(s). The cooling gas has an ionization potential higher than the ionization energy of the propellant gas. The cooling gas is adapted to substantially prevent at least one of secondary electron emission and sputtering of the dielectric walls.

Roy, Subrata↗
DOE OSTI2025

Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen

Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under these conditions, but can be difficult to diagnose since experimental campaigns are limited and often require model-dependent analysis. This is especially true for hydrogen, which has a comparably low scattering cross section, making high-quality data particularly difficult to obtain. Consequently, building equation of state tables often relies on simulations in combination with untested approximations to extract properties from experiments. Here, we investigate an approach for extracting the ionization potential depression and ionization degree—quantities which are otherwise not directly accessible from the physical model—from first-principles path integral Monte Carlo (PIMC) simulations utilizing a chemical model. In contrast to experimental measurements, where noise and nonequilibrium effects add to the uncertainty of the inferred parameters, PIMC simulations provide a clean signal with well-defined thermodynamic conditions. Comparisons against commonly used models show a qualitative agreement, but we find deviations primarily for the high-density and high-temperature cases. We also demonstrate the decreasing sensitivity of the dynamic structure factor with respect to both ionization and continuum lowering for increasing scattering angles in x-ray Thomson scattering experiments. Our work has important implications for the design of future experiments, but also offers qualitative understanding of structure factors and the imaginary-time correlation function obtained from first-principles quantum Monte Carlo simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗