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DOE OSTI2018

Experimental assignment of many-electron excitations in the photoionization of NiO

The absorption of a photon and the emission of an electron is not a simple, two-particle process. The complicated many-electron features observed during core photoionization can therefore reveal many of the hidden secrets about the ground and excited-state electronic structures of a material. Careful analysis of the photon-energy dependence of the Ni KLL Auger deexcitation spectra at and above the Ni 1s photoionization threshold has identified the satellite structure that appears in both the photoelectron emission and the x-ray absorption spectra of NiO as Ni metal 3d e g → Ni metal 3d e g and O ligand 2p e g → Ni metal 3d e g charge-transfer excitations, respectively. These assignments clarify the conflicting theoretical predictions of the last five decades in addition to other anomalous effects in the spectroscopy of this unique material.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Experimental longitudinal emittance manipulation using laser-based photoionization in the Fermilab Linac

A series of simulations and beam studies were conducted at Fermilab’s linear accelerator to evaluate the effectiveness of longitudinal emittance control via laser-induced photoionization. While similar laser techniques have been employed at Fermilab to enhance injection and extraction efficiency into the Booster, the work presented here focuses on extending these methods to bunch-by-bunch manipulation. This approach utilizes fine-scale correction of the H- bunches’ longitudinal spatial distribution. In theory, loosely confined particles in longitudinal phase space contribute to emittance growth during acceleration. By selectively removing these outlying particles through laser scraping (H- + γ → H + e-), this growth can be reduced. This report presents experimental results from both symmetric and asymmetric longitudinal scraping of H⁻ bunches in the Fermilab linac, which were subsequently injected into Booster, and evaluates the broader applicability of this method for future high-intensity accelerator operations.

Landon, Parker [Boston U.; Fermilab]↗

DOE OSTI2020

Probing sulphur clusters in a microfluidic electrochemical cell with synchrotron-based photoionization mass spectrometry

We present synchrotron-based mass spectrometry to probe products formed in the lithium sulphide electrolyte. In operando analysis was obtained at two different potentials in a vacuum compatible microfluidic electrochemical cell. Mass spectral observations show that the charged electrolyte formed sulfur clusters under dynamic conditions, demonstrating electrolyte electron shuttling.

sulphur cluster, lithium – sulphur battery electro↗

DOE OSTI2022

The evolution of curvature in planar, photoionization-driven heat fronts

Photoionized plasmas are common in astrophysics and cosmology, especially in space near compact objects, and there are effects from photoionization in high-energy-density plasmas due to the large radiation fields present. Photoionized plasmas are an active area of laboratory research and there are currently experiments to study photoionization-supported heat fronts. These photoionization fronts differ from the physics of diffusive radiation waves, commonly called Marshak waves, that are also an active area of research. This work uses a geometric argument to describe the expected evolution of the photoionization front curvature, in a planar geometry. It then compares this curvature to that of a Marshak wave as a method of diagnosing a heat front experiment. It is found that while the curvature of a planar Marshak wave increases in time, it decreases for a photoionization front. A comparison of radiation energy and electron heat fluxes through the container for the heat front propagating medium demonstrates that the geometric argument for the photoionization front curvature is sufficient. Furthermore, this comparison also demonstrates that wall losses are not significant in a photoionization front because the post-front region is very optically thin. A discussion of the implication this work has on material choice in the targets for an experiment follows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Dirac–Fock photoionization parameters for HAXPES applications, Part II: Inner atomic shells

Highlights: • Photoionization parameters are given for inner atomic shells with binding energies ≳ 1.5 keV. • The data are extension of our calculations for use in the HAXPES spectroscopy studies. • Relativistic calculations were performed by the Dirac–Fock method. • Photoionization cross sections were calculated including all multipoles. • The angular distribution parameters were obtained in the quadrupole approximation. - Abstract: Presented here are the photoionization cross sections and parameters of the photoelectron angular distribution for inner atomic subshells with binding energies beyond 1.5 keV in the photon energy range from 2 keV to 12 keV. The calculations are an extension of our previous paper containing the photoionization parameters for comparatively outer shells with binding energies lower than 1.5 keV (Trzhaskovskaya and Yarzhemsky, 2018). The calculations are intended for use in the experimental HAXPES spectroscopy investigations. The up-to-date HAXPES activity tends to increase the photon energy to investigate the deep core levels resulting in a necessity of theoretical consideration of photoionization parameters for inner atomic shells. Our relativistic calculations have been performed by the Dirac–Fock method. The photoionization cross sections have been found including all multipoles of the radiative field while the photoelectron angular distribution parameters have been obtained in the quadrupole approximation. The effect of the hole resulting in the atomic subshell after photoionization has been taken into account using the frozen orbital model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Atomic modeling of photoionization fronts in nitrogen gas

Photoionization fronts play a dominant role in many astrophysical environments but remain difficult to achieve in a laboratory experiment. Recent papers have suggested that experiments using a nitrogen medium held at ten atmospheres of pressure which is irradiated by a source with a radiation temperature of T R ~ 100 eV can produce viable photoionization fronts. We present a suite of one-dimensional numerical simulations using the Helios multimaterial radiation hydrodynamics code that models these conditions and the formation of a photoionization front. We study the effects of varying the atomic kinetics and radiative transfer model on the hydrodynamics and ionization state of the nitrogen gas, finding that more sophisticated physics, in particular, a multi-angle long characteristic radiative transfer model and a collisional-radiative atomics model, dramatically changes the atomic kinetic evolution of the gas. A photoionization front is identified by computing the ratios between the photoionization rate, the electron impact ionization rate, and the total recombination rate. We find that due to the increased electron temperatures found using more advanced physics that photoionization fronts are likely to form in our nominal model. We report the results of several parameter studies. In one of these, the nitrogen pressure is fixed at ten atmospheres and the source radiation temperature is varied, while in another, the temperature is fixed at 100 eV and the nitrogen pressure is varied. In conclusion, lower nitrogen pressures increase the likelihood of generating a photoionization front while varying the peak source temperature has little effect.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Experimental methods to test photoionized plasma models in emission

The expanding foil photoionized plasma platform was developed on the Z-machine at Sandia National Laboratories to produce terrestrial photoionized plasmas at some of the same conditions as those observed in astrophysical black hole accretion disks. The specific scientific goals of the platform are motivated by long-standing astrophysical puzzles related to accreting black hole systems. Ultimately, the experimental goal is to inform the supersolar Fe abundance problem by testing photoionized plasma models in emission with at-parameter laboratory data. High quality high resolution emission data with absolute intensity calibration from a laboratory photoionized plasma have never been collected prior to the experiments described here, providing broader motivation. A robust test of the model predictions requires the successful production of a laboratory photoionized plasma along with measurements of the supporting model inputs including the radiation drive spectrum used to create the photoionized plasma, the electron density, and the temperature. The measured absolute spectral radiance in emission collected from the independently diagnosed plasma can be compared against model calculations performed using the measured inputs. In this paper, we focus on the experimental platform and the model inputs, specifically detailing the methodology used to measure the plasma conditions. The moderate electron temperature of ∼41 eV ± 15 eV and electron density of ∼1e19 ± 1.6e18 e−/cm3 and the ∼3e12 W/cm2 x-ray irradiance at the sample confirm that photoionization dominates the plasma ionization and spectra.

Cho, P. B. (ORCID:0000000291632905)↗

DOE OSTI2023

Photoionization from the Ground and Excited Vibrational States of H$^+_2$ and Its Deuterated Isotopologues

Photoionization cross sections and rate coefficients have been calculated for all bound vibrational levels of the 1sσ g state of H$^+_2$, HD+, and D$^+_2$. The Born–Oppenheimer approximation is employed in our calculation of vibrationally resolved photoionization cross sections. Vibrationally resolved and local thermal equilibrium photoionization rate coefficients are presented for photon temperatures less than 50,000 K and are found to be several orders of magnitude larger than previous results in the literature. Analytic fits for the vibrationally resolved and local thermal equilibrium photoionization rate coefficients are provided. Near-threshold oscillations in the vibrationally resolved photoionization are observed. A benchmark set of photoionization cross sections are presented. Fixed-nuclei photoionization cross sections are calculated using two-center true continuum wave functions and are verified by comparison with previous calculations and are found to be in excellent agreement in all cases. Data files for our set of benchmark cross sections, rate coefficients, and fitting parameters for H$^+_2$, HD + , and D$^+_2$ are available on Zenodo under an open-source Creative Commons Attribution license at doi:10.5281/zenodo.8304061.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Enhancing photoionization rate calculations in low-temperature plasmas using spectral methods

Photoionization plays a central role in the development of streamer discharges and other non-equilibrium plasma phenomena. It creates seed electrons, which are essential for positive streamer propagation, allowing the ionization front to move forward. Because of this, accurate modeling of photoionization is very important for predicting streamer behavior and plasma evolution. The photoionization process in air (N 2 – O 2 mixture) is often described by the Zheleznyak model (1982). This model is usually solved through Helmholtz-type equations that approximate the Zheleznyak photoionization model (Zheleznyak et al. 1982) as Partial Differential Equations (PDEs). Conventional numerical methods, such as the Finite Difference Method (FDM) or Finite Volume Method (FVM), are widely used to solve these equations. Although they are prevalent, the computational cost of these methods due to their need for matrix operations and iterative solver is demanding. To address this challenge, this work develops a spectral solver based on the Fast Fourier Transform (FFT) combined with Discrete Cosine Transform (DCT) and Discrete Sine Transform (DST) to calculate the photoionization rate efficiently in an axisymmetric cylindrical domain. This method naturally satisfies the boundary conditions used in the model and converts the PDE into algebraic ones in spectral space. Thus, avoids the need for iterative matrix solvers. When compared with FDM results, it is demonstrated that the new solver not only maintains accuracy, but also reduces the computational cost, showing a performance increase of approximately 100 compared to FDM over a wide range of problem sizes. The method is parallelized using Message Passing Interface (MPI) and has been integrated into a fluid plasma model for streamer simulation. Here, this FFT-based approach provides a fast and reliable alternative for calculating photoionization in fluid models, helping large-scale plasma simulations run faster and efficiently, and allows higher-resolution simulation without extra computational cost.

Axisymmetric system↗

DOE OSTI2019

Valence-Shell Photoionization of C 4 H 5 : The 2-Butyn-1-yl Radical

We present here new high-resolution data on the photoionization of the 2-butyn-1-yl radical (CH 3 C≡C–•CH 2 ) formed by H atom abstraction from 2-butyne by F atoms. The spectra were recorded from 7.7 to 11 eV by using double-imaging, photoelectron–photoion coincidence spectroscopy, which allows the unambiguous correlation of photoelectron data and the mass of the species. The photoionization spectrum shows significant resonant autoionizing structure converging to excited states of the C 4 H 5 + cation, similar to what is observed in the closely related propargyl radical (HC≡C–•CH 2 ). The threshold photoelectron spectrum, obtained with a resolution of 17 meV, is also reported. This spectrum is consistent with previous measurements of the first photoionization band but has been extended to higher energy to allow the observation of bands corresponding to excited electronic states of the ion. A refined value of the adiabatic ionization energy is extracted: IE(C 4 H 5 ) = 7.93 ± 0.01 eV. A determination of the absolute photoionization cross section of the 2-butyn-1-yl radical at 9.7 eV is also reported: σ ion (C 4 H 5 ) = 6.1 ± 1.8 Mb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cooper minima in high-Z atoms: effects of correlation and relativity on np photoionization

Abstract Photoionization dipole transition matrix elements pass through a zero or attain a minimum that leaves imprints on photoionization parameters like the cross-section, angular distribution asymmetry parameter, phase shift, and photoionization time delay. This minimum is commonly known as the ‘Cooper minimum’ (CM). The CM, in general, is strongly affected by relativistic and correlation effects. Previous works investigated CM in the 6pand 5psubshell photoionization up toZ= 100 using the single-particle Dirac-Slater (DS) method. The present work extends the earlier work toZup to 120 using more accurate methods; Dirac–Hartree–Fock (DHF) which includes the relativistic effects and exchange correlations, and the relativistic random phase approximation (RRPA) which includes both initial and final state electron-electron correlations along with relativistic effects. In addition to the study of photoionization from the 6pand 5psubshells, the 4psubshell has also been investigated in the present work. To demonstrate the prominent effects in the high-Z atoms, Rn (Z= 86), Ra (Z= 88), No (Z= 102), Cn (Z = 112), Og (Z= 118), and Ubn (Z= 120) are investigated.

Optics↗

DOE OSTI2021

Absolute Photoionization Cross Section of the Simplest Enol, Vinyl Alcohol

The absolute photoionization cross section of vinyl alcohol was determined by multiplexed photoionization mass spectrometry of the Norrish type II photodissociation of butanal at 308 nm. The measured cross sections at 10.005 and 10.205 eV are 7.5 ± 1.9 MB and 8.1 ± 1.9 MB respectively. Here, a higher signal-to-noise ratio photoionization spectrum of vinyl alcohol was recorded via the pyrolysis of 2-chloroethanol and scaled to the absolute cross sections measured using the Norrish type II method. From comparison of our spectrum with previously reported photoelectron spectra we conclude that vinyl alcohol is mainly ionized by direct ionization in the energy range 9 – 9.6 eV, whereas autoionization is responsible for the steady rise in the photoionization spectrum above the end of the Franck-Condon envelope at 9.9 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The design of a photoionization front experiment using the Z-Machine as a driving source and estimated measurements

Radiation-driven heat fronts are present in the early universe during reionization, the circumstellar medium of supernovae, and in high-energy-density physics experiments. Dedicated experiments to observe and diagnose the behavior of these types of heat fronts can improve our understanding of these phenomena. A simulation study of photoionization fronts using the HELIOS-CR radiation hydrodynamics code provides an experimental design for the Z-Machine at Sandia National Laboratory using a measurement-calibrated input radiation flux to drive the photoionization front. The simulations use detailed atomic physics and non-diffusive radiation transport in 1D to determine an optimal gas pressure of 0.75 atm for an experiment in N gas as well as the effects of increasing the thickness of the window that seals the gas cell. Post-processing of these simulations demonstrates that ratios of atomic rate coefficients place the heat front in a physics regime where photoionization dominates the energy deposition. Here, to see the sensitivity of the simulations to changes in the model and spatial grid, this analysis performed resolution, atomic model detail, and radiation transport angular grid studies showing less than 10% deviation from the nominal model for increased complexity, when possible. An effort to emulate 3D geometric effects on the radiation flux using an artificial attenuation scheme has shown that, even for conservative estimates of the flux, simulations still produce a photoionization front. Estimations of a streaked, visible spectroscopy measurement using SPECT3D showed that line emission measurements are present early in time and that later in time thermal emission should become dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Photoionization of the O 2 molecule

Ground state total and partial photoionization cross sections of the O 2 molecule have been produced with the configuration-average distorted-wave (CADW) approximation, and an energy-corrected pseudo independent-atom (PIA) method. The PIA approach is based on molecular orbitals expressed as a linear combination of atomic orbitals, and utilizes the corresponding atomic-orbital photoionization cross sections. Here we use an energy-corrected PIA approach with atomic photoionization cross sections computed using a CADW method. Our results are found to be in good agreement with photoionization measurements across a wide photon energy range, and in reasonably good agreement with the CADW calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Atomic kinetics of laboratory photoionized plasmas relevant to astrophysics. Final report

The major goal of this project was to study the atomic and radiation physics of photoionized plasmas driven by a broadband x-ray flux and its impact on plasma x-ray heating and ionization, emissivity and opacity, and radiation-hydrodynamics. This problem is relevant to the physics of accretion disks surrounding black holes, x-ray binaries, and active galactic nuclei in astrophysics. In addition, it is also important for understanding non-equilibrium laboratory plasmas driven by a distribution of photons. To this end, and motivated by previous and ongoing gas-cell experiments performed by the PI at the Z facility of Sandia National Laboratories, we developed a new experimental platform at the 1MA Zebra pulsed power accelerator of the University of Nevada, Reno based on using a gas jet produced by a supersonic nozzle. The gas jet is turned into a photoionized plasma driven by the x- ray flux from a wire-array z-pinch. Establishing this new experimental platform at Zebra was a major goal of this project. In addition, we have also dedicated effort to continue complementary experiments at the Z facility using the gas-cell photoionized plasma set up with support from the Fundamental Science Program at Z as well as to perform data processing and analysis, and theory and modeling simulations, including electron kinetics and radiation-hydrodynamics. Since we seek to test and establish what physics models are needed to describe photoionized plasma guided by experimental observation, these complementary experimental efforts were central to achieving the goals of this project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Photoionization of seeded combustion products as a method of enhancing the efficiency of magnetohydrodynamic power generators

Here, in this study, we performed an experimental and computational investigation into the feasibility of utilizing photoionization to enhance the electrical conductivity of seeded oxy-fuel combustion products and improve the performance of magnetohydrodynamic (MHD) power generators. We applied a variety of optical and microwave diagnostics to study the ionization and recombination processes of potassium excited by an excimer laser in a high-velocity oxy-fuel free jet. Computational fluid dynamic (CFD) simulations were performed to model the thermophysical properties and species densities of the free jet. The CFD results were validated with position-dependent potassium concentration measurements. Electron recombination exponential lifetimes were measured through time-resolved microwave transmission. The experimental electron lifetimes were compared with lifetimes calculated from CFD-predicted species densities and literature recombination rates. It was determined that K + or O 2 are the most likely recombination partners for photoionized electrons. Time-resolved fluorescence measurements provided evidence of an ionization pathway involving a two-photon ionization of KOH . Finally, a zero-dimensional chemical kinetic model was developed to assess the fundamental viability of inducing a non-equilibrium electron population to provide a net energy return in combustion-driven MHD power generators. We determined that a high energy return is feasible for targeting electrode boundary layers with ultraviolet photoionization. We also found that photoionization could potentially lower the required temperature of the bulk gas flow.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Energy variation of double K -shell photoionization of Ne

Herein we report on an experimental and theoretical study of double K-shell photoionization of Ne over the 2.3–8.5 keV x-ray energy range. The ratio of double-to-single K-shell photoionization cross sections was determined experimentally by measuring the relative rates of the KK–KL 2,3 L 2,3 ( 2 D) Auger hypersatellite and the K–L 2,3 L 2,3 ( 1 D) diagram Auger transitions. By scaling the hypersatellite-diagram Auger-electron ratios to KK/K cross-section ratios, comparison was made with theoretical cross-section ratios of He-like Ne 8+ determined by the R matrix with pseudostates method. The experimental Ne and theoretical Ne 8+ cross-section ratios show similar variations with energy, but the experimental ratios systematically exceed the calculated ratios and also show a lower threshold energy for double K-shell photoionization onset compared to the computed Ne 8+ threshold. The discrepancy is attributed to effects of L-shell electrons not included in the He-like Ne 8+ calculations. Quantified scaling with nuclear charge Z along the He-like isoelectronic sequence indicates that the measured 10-electron Z = 10 double K-shell photoionization cross section behaves like the computed He-like Z = 8.9 cross section, suggesting an effective nuclear screening parameter of s L =1.1 by the additional eight outer L-shell electrons. Experimental results for the energy variations of Auger electron transitions from other multielectron hole states are also discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Absolute photoionization cross sections of brominated organics and determination of an effective C—Br bond cross section

For this work, absolute photoionization cross sections for five brominated species were measured using multiplexed synchrotron photoionization mass spectrometry at the Advanced Light Source (Lawrence Berkeley National Laboratory). These data enable reliable detection of bromine-containing compounds and estimation of C—Br bond photoionization cross sections. Complementary electronic-structure calculations provided adiabatic ionization energies in good agreement with experiment, while thermochemical appearance energies were measured directly. Bond dissociation energies for key fragmentation pathways of the neutral parent molecules were also analyzed. At 11 eV, cross sections were 53.8 ± 7.50 Mb (sp 2 C—Br) and 48.8 ± 7.70 Mb (sp 3 C—Br).

Brominated compounds↗