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DOE OSTI2026

Probing Excited-State Dynamics of Transmon Ionization

The fidelity and quantum nondemolition character of the dispersive readout in circuit QED are limited by unwanted transitions to highly excited states at specific photon numbers in the readout resonator. This observation can be explained by multiphoton resonances between computational states and highly excited states in strongly driven nonlinear systems, analogous to multiphoton ionization in atoms and molecules. In this work, we utilize the multilevel nature of high-𝐸 𝐽 /𝐸 𝐶 transmons to probe the excited-state dynamics induced by strong drives during readout. With up to ten resolvable states, we quantify the critical photon number of ionization, the resulting state after ionization, and the fraction of the population transferred to highly excited states. Moreover, using pulse shaping to control the photon number in the readout resonator in the high-power regime, we tune the adiabaticity of the transition and verify that transmon ionization is a Landau-Zener-type transition. We further extend these methods to a typical transmon with 𝐸 𝐽 /𝐸 𝐶 ≈ 55 and probe the offset-charge dependence of ionization dynamics in a timed-resolved manner. Our experimental results agree well with the theoretical prediction from a semiclassical driven transmon model and may guide future exploration of strongly driven nonlinear oscillators.

cavity quantum electrodynamics↗

DOE OSTI2024

Single-shot ionization-based monitor for pulsed electron beams

In this work, we present an experimental demonstration of a single-shot, nondestructive electron beam diagnostic based on the ionization of a low-density pulsed gas jet. In our study, 7 MeV electron bunches from a radio-frequency photoinjector, carrying up to 100 pC of charge, traversed a localized distribution of nitrogen gas (N 2 ). The interaction of the electron bunches with the N 2 gas generated a correlated signature in the ionized particle distribution, which was spatially magnified using a series of electrostatic lenses and recorded with a microchannel-plate detector. Various modalities, including point-to-point imaging and velocity mapping, are investigated. A temporal trace of the detector current enabled the identification of single- and double-ionization events. The characteristics of the ionization distribution, dependence on gas density, total bunch charge, and other parameters, are described. Approaches to scaling to higher electron bunch density and energy are suggested. Additionally, the instrument proves useful for comprehensive studies of the ionization process itself.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Chemical ionization mass spectrometry utilizing benzene cations for measurements of volatile organic compounds and nitric oxide

We evaluate the capability of chemical ionization mass spectrometry (CIMS) using benzene cations as reagent ions (benzene CIMS) for detecting atmospheric trace gases. We characterize the ionization pathways and product ion distributions for 27 analytes spanning diverse chemical classes. To interpret the complex ion chemistry involving two reagent ions (C 6 H$^{+}_{6}$ and (C 6 H 6 )$^{+}_{2}$) and multiple ionization pathways (charge transfer, proton transfer, adduct formation, and hydride abstraction), we introduce a thermodynamics-based framework that classifies analytes into three categories based on their ionization energy (IE), relative to those of benzene monomer (9.24 eV) and dimer (8.69 eV). Each class exhibits distinct ionization mechanisms and product ions. Analytes with IE smaller than 8.69 eV (low IE) undergo charge transfer with both reagent ions; analytes with IE between 8.69 and 9.24 eV (mid IE) undergo charge transfer with C 6 H$^{+}_{6}$ and potential adduct formation with (C 6 H 6 )$^{+}_{2}$; analytes with IE larger than 9.24 eV (high IE) could undergo adduct formation, proton transfer, or hydride abstraction. Analytes within each class also show similar sensitivity, enabling sensitivity estimation for compounds lacking calibration standards. In addition to volatile organic compounds (VOCs), benzene CIMS detects nitric oxide (NO) with a detection limit of 5 pptv for 1 min integration time, exceeding the performance of most commercial NOx analyzers. Field deployments in Chicago and St. Louis demonstrate good agreement with reference NO measurements. Isoprene measurements show good agreement with a co-located gas chromatography–photoionization detector (GC-PID) in St. Louis, but exhibit substantial positive bias in Chicago, likely due to interferences from anthropogenic VOCs in the polluted urban environment. These results highlight the potential of benzene CIMS for concurrent measurements of NO, VOCs, and their oxidation products using a single instrument, while also underscoring challenges in complex atmospheric conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Experimental study of ECH pre-ionization on J-TEXT

An experimental study on electron cyclotron heating (ECH) pre-ionization has been conducted on J-TEXT in support of the joint experiment research for ITER plasma initiation. In this experiment, ECH power was injected to the vessel before the application of loop voltage ionize the neutral gas and form the initial plasma or so-called pre-plasma. The impact of several significant factors, such as magnetic field configuration, pre-fill gas pressure, ECH toroidal injection angle and ECH power on the evolution of pre-plasma are systematically studied, aiming to identify shared features, clarify their potential relationship and optimize the discharge parameters to generate a rather high pre-plasma density. By separating ECH power from the inductive start-up, the effect of pre-plasma on tokamak start-up can be observed. A dynamic magnetic configuration facilitates the transition of pre-plasma to tokamak plasma. To assess the influence of pre-plasma density on tokamak start-up, two kinds of magnetic field configurations are examined. While the effect of different pre-plasma densities on tokamak start-up is negligible, a significant difference is observed between pure ohmic start-up and start-up with pre-ionization. The studies presented here show evolutionary trends and threshold values needed to optimize ECH pre-ionization and also a feasible way to improve pre-plasma density and a configuration to stabilize pre-plasma for transition. Eventually, these results may contribute to multi-machine research and physics analysis that can assist ITER with its optimal preparation for first plasma operation.

ECH↗

DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗

DOE OSTI2026

Partially Ionized Plasma Physics and Technological Applications

Partially ionized plasma physics has attracted increased attention recently due to numerous technological applications made possible by the increased sophistication of computer modelling, the depth of the theoretical analysis, and the technological applications to a vast field of manufacturing for computer components. Partially ionized plasma is characterized by a significant presence of neutral particles in contrast to the fully ionized plasma. The theoretical analysis is based upon solutions of the kinetic Boltzmann equation, yielding the non-Maxwellian electron energy distribution function (EEDF), thereby emphasizing the difference with a fully ionized plasma. The impact of the effect on discharges in inert and molecular gases is described in detail, yielding the complex nonlinear phenomena resulting in plasma selforganization. A few examples of such phenomena are given, including the non-monotonic EEDFs in the discharge afterglow in a mixture of argon with the molecular gas NF3; the explosive generation of cold electron populations in capacitive discharges, hysteresis of EEDF in inductively coupled plasmas. Recently, highly advanced computer codes were developed in order to address the outstanding challenges in plasma technology. These developments are briefly described in general terms.

non-Maxwellian electron energy distribution functi↗

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↗

DOE OSTI2026

Attosecond response of molecules to impulsive ionization

When matter interacts with energetic radiation it can undergo sudden, or impulsive, ionization. This process can drive chemical change and occurs widely in space and planetary atmospheres, yet its comprehensive description challenges our current theoretical and computational capabilities as it requires advanced treatment of electron correlation and nonadiabatic dynamics beyond the Born–Oppenheimer approximation. Here, in this study, we measure the response of the para-aminophenol molecule to sudden ionization. Using attosecond X-ray absorption spectroscopy, we resolve the ultrafast dynamics of the ionized molecule with atomic precision. A subfemtosecond decay corresponds to states undergoing non-radiative decay, whereas few-femtosecond oscillatory signatures are associated with electronic wavepacket motion in stable cation states that later couple to nuclear motion. We compare our measurement with state-of-the-art computational modelling, qualitatively reproducing the observed response across multiple timescales. These results provide a benchmark for computational models of sudden ionization and ultrafast charge motion in matter.

Driver, Taran [SLAC National Accelerator Laborator↗

DOE OSTI2025

Development and investigation of efficient resonance ionization mass spectrometry schemes of gadolinium

Resonance ionization mass spectrometry of gadolinium can be used for nuclear forensics and to further the understanding of stellar nucleosynthesis but has been used only a handful of times due to the high laser power required and interference from non-resonant ionization of molecules of other elements. Herein we present the development of two novel resonance ionization spectroscopy schemes for gadolinium that provide improvements in isotopic fractionation and ionization efficiency, respectively, opening new applications for gadolinium analysis. The schemes are demonstrated and compared in a mixed sample of gadolinium and neodymium.

and nuclear chemistry↗

DOE OSTI2026

Delving into the depths of NGC 3783 with XRISM V. Broad-band modelling of ionized outflows

The Seyfert 1 galaxy NGC 3783 hosts a multi-phase warm absorber (WA) that has been extensively studied in the X-ray band. High-resolution spectra from 2000−2001 revealed a complex outflow with multiple ionization and velocity components. Two decades later, new XMM-Newton and XRISM observations allow us to investigate the long-term evolution of these outflows. We performed joint spectral modelling of the XMM-Newton /RGS and XRISM/Resolve time-averaged spectra using the pion photoionization code within SPEX. We derived the ionization parameter, column density, turbulent velocity, and outflow velocity for each absorption component, and investigated their thermal stability and absorption measure distribution (AMD) to characterize the physical and dynamical properties of the WA in NGC 3783 in 2024. We compared these results with the 2000−2001 epoch to assess long-term variability, stability, and possible changes in the absorber population. We identify eight WA components spanning log ξ = 1.08 − 3.38 and outflow velocities of 480−1230 km s −1 . The ranges of column densities and turbulent velocities remain broadly consistent with the WAs from 2000−2001, but the earlier data contained more low-ionization, high-velocity components. The total column density of all the outflows in 2024 is 1.5 times larger than in 2000−2001, which means that it has been replenished by fresh material. The dominant unresolved transition array (UTA) absorber (component B3) has increased its column density by a factor of three while maintaining a similar ionization parameter. The WAs in NGC 3783 have undergone significant structural and dynamical evolution over the past 24 years.

79 ASTRONOMY AND ASTROPHYSICS↗

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↗

DOE OSTI2025

Isotope-selective strong-field ionization of semiheavy water

Semiheavy water (HOD) is one of the simplest molecules in which the bonds are labeled by isotope. We demonstrate that a pair of intense few-femtosecond infrared laser pulses can be used to selectively tunnel ionize along one of the two bonds. The first pulse doubly ionizes HOD, inducing rapid bond stretching and unbending. Femtoseconds later, the second pulse arrives and further ionization is selectively enhanced along the OH bond. These conclusions arise from 3D time-resolved measurements of H + , D + , and O + momenta following triple ionization. Published by the American Physical Society 2025

Howard, A. J. (ORCID:0000000303033222)↗

DOE OSTI2026

New correlated numerical methods for attosecond molecular single and double ionization

This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Active Humidity Control Chamber for Desorption Electrospray Ionization-Mass Spectrometry Imaging Applications

Ambient ionization techniques enable mass spectrometry (MS) to expand into broader experimental contexts, although it is increasingly clear that results are influenced by the environmental conditions at the site of sampling. Desorption electrospray ionization (DESI), in particular, is affected by variations in relative humidity (RH) levels. Here we describe the design, development, and construction of an environmental control chassis that can actively modulate RH within ± 3% of user-defined set points across a broad humidity range (15%–70% RH). Preliminary characterization demonstrated differential analyte responses across a range of set points, with observed enhancement of leucine-enkephalin, sulfadimethoxine (negative mode), and maltose (positive mode) in response to increased humidity. The measurable differences in analyte signals across discrete humidity set points underscore the importance of environmental control in ambient ionization strategies. The humidity control system outlined here can be translated to other DESI platforms, with construction information provided herein.

DESI↗

DOE OSTI2026

Resonance Ionization Spectroscopy Experiment at Facility for Rare Isotope Beams

This manuscript reports on the commissioning of the Resonance Ionization Spectroscopy Experiment (RISE) at the BEam COoler and LAser spectroscopy (BECOLA) facility at Facility for Rare Isotope Beams (FRIB). The instrument implements the collinear resonance ionization spectroscopy technique for sensitive measurements of isotope shifts and hyperfine structure of short-lived isotopes produced at FRIB. The existing BECOLA beamline was extended to integrate an electrostatic ion-beam bender and an ion detector at ultrahigh vacuum. An injection-seeded titanium-sapphire laser and a multiharmonic pulsed neodymium-doped yttrium aluminum garnet laser were installed to perform resonant excitation and selective ionization. Commissioning tests were performed to demonstrate the capabilities of the instrument by measuring the hyperfine structure of stable 27 Al produced in an offline ion source. The RISE instrument is ready and operational for future studies of short-lived isotopes at FRIB.

Atomic spectra↗

DOE OSTI2025

Versatile system for ion energy measurements generated by pulsed laser ionization: Insights into electron-ion dynamics

Ion energy distributions generated by pulsed laser interactions with materials are essential for applications ranging from materials science to oncology. Ion energy characterization is particularly important for an emerging mass spectrometry technique called virtual-slit cycloidal mass spectrometry (VS-CMS). The ion energy distribution influences the design and performance of VS-CMS instruments, as well as the efficacy of laser-driven ionization methods in various fields. Several established techniques, including the retarding potential method, time-of-flight (TOF) analysis, and electrostatic energy analyzers, have been employed to measure ion energy distributions. The wide range of ion energies reported highlights the strong dependence of ion energy on laser parameters, target materials, and experimental conditions, as well as the necessity of making independent measurements of the ion energy distribution for specific laser systems and materials. This paper presents the design and characterization of a simple TOF-based apparatus for measuring ion energy distributions from pulsed laser ionization without external fields. This approach minimizes perturbation of electron-ion dynamics and enables simultaneous energy measurements at multiple spatial positions. Here, the apparatus was tested using a nanosecond pulsed Nd:YAG laser operating at 1064 nm, 532 nm, and 266 nm on solid copper sheets at various laser fluences. Simultaneous measurements at different distances provide new insights into ion-electron interactions post-ionization and demonstrate the influence of laser wavelength and fluence on ion energy distributions.

Ion energy↗

DOE OSTI2025

Shear Response of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes

Nonlinear shear response of polymers is affected by inherent barriers for diffusive motion, including entanglements and topology. In ionizable polymers, ionic clusters further constrain the intrinsic dynamics of the polymers, significantly enhancing their viscosity. Here, using fully atomistic molecular dynamics simulations, the nonlinear shear response of ionizable polymers is presented, across the transition from the ionomer regime where distinctive clusters dominate the structure to the polyelectrolyte regime where clusters percolate, in polystyrene randomly sulfonated with fractions of SO 3 − groups of f = 0.20 and 0.35, in pristine and tetrahydrofuran (THF) swollen polyelectrolyte melts. For f = 0.20, the ionic clusters first fracture into smaller clusters followed by splitting into individual ionic groups and eventually reform. At higher f, the clusters morph in shape but do not break under high shear. At very high shear rates, all of the chains stretch and recoil rapidly. As the shear rate is reduced, some chains stretch and recoil, while others remain largely unaffected by the shear. Macroscopically, for all systems, the shear viscosity displays initially an elastic response, followed by nonlinear shear stress overshoot and, eventually, a steady state. The evolution of viscosity with time and shear reflects that of the ionizable domains.

cluster chemistry↗

DOE OSTI2025

Impact of ionization peak location on measured opaqueness in DIII-D H-mode plasmas

This study investigates the relationship between electron pedestal density and the location of the ionization peak on neutral penetration in DIII-D H-mode plasmas, utilizing a database of Lyman-α emission measurements. The high electron density leads to neutrals being ‘screened’ and the ionization front being pushed out into the Scrape-Off Layer (SOL). This is also referred to as the neutral opaqueness, which is heuristically expected to scale with edge plasma density and machine size. However, at lower electron pedestal density, the penetration depth of the neutrals varies, and measured opaqueness deviates from the heuristic scaling. The database reveals that at low density, when the ionization peak is located in SOL region, the linear relationship between the electron density and neutral penetration holds. However, when the peak is located inside the separatrix, the penetration of the neutrals (λ n 0 ) is much wider ~3.0–3.5 cm, breaking the heuristic opaqueness approximation. These findings provide valuable insights into fueling efficiency and plasma behavior, with implications for Fusion Pilot Plants where high pedestal densities are anticipated and where the neutral opaqueness behaves like its heuristic approximation. This analysis offers a framework to refine neutral opaqueness approximations, enhancing the predictive capability for advanced tokamak operations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗