Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Detection of Br and I as atomic anions using liquid sampling – atmospheric pressure glow discharge/Orbitrap mass spectrometry

The quantification and determination of halogen isotope composition is essential in many fields including geochemistry and nuclear forensics. Detection of the halogen elements is commonly attempted with inductively coupled plasma mass spectrometry (ICP-MS) however, there are multiple challenges faced. Most significantly this includes very poor ionization efficiency and the potential for isobaric interferences from either matrix or plasma species. Thus, sensitivity and accuracy are often limiting issues. Here a liquid sampling-atmospheric pressure glow discharge (LS-APGD) ionization source is coupled with an ultrahigh resolution Orbitrap MS to perform halogen detection of bromine and iodine as initial analytes. This facilitates simple and sensitive detection of these elements as atomic anions from simple aqueous salt solutions. Collision-induced dissociation (CID) and higher-energy collisional dissociation (HCD) energies were optimized to produce the maximum response of Br − and I − . The LS-APGD conditions were optimized using a design of experiments (DOE) approach for Br − and I − concurrently. Response curves for Br − and I − solutions determined limit of detection (LOD) values of 50 pg and 5 pg, respectively, in 20 μL aliquots. The curves indicated response factors of 0.67 for 79 Br − and 0.90 for 127 I − . Br isotope ratios were determined with precision between 0.7 and 7.3% RSD, with the isotope ratios determined with precision 0.8% RSD at concentrations above the limit of quantification. Preliminary tests were conducted to evaluate the effect of different cations (Na + , K + , and Mg 2+ ) on Br − responses, with no discernible impacts observed on the halogen signal responses. This study demonstrates the potential use of the LS-APGD-Orbitrap-MS for the detection of multiple halogens while avoiding interferences, minimizing sample preparation, and overcoming ionization barriers.

Lang, Dehlia A. [Clemson University, SC (United St↗
DOE OSTI2024

Informing solar blind radioluminescence imaging through a calibrated spectrum

While direct radiation detection methods offer great insight into the origin of ionizing particles and photons, their use to locate contaminated areas or concealed radioactive sources can lead to undue exposure of personnel and equipment to ionizing radiation or the potential for contamination. These same sources induce ultraviolet (UV) optical photon fluorescence in air – a process referred to as radioluminescence – that may be imaged from low dose regions over larger attenuation lengths than ionizing radiation. However, most optical detection methods are limited to low lighting conditions to image the more abundant ultraviolet-A (UV-A) photons. To extend this capability to room light or daytime conditions, the solar blind region (Ultraviolet-C (UV-C), <280 nm) can be tapped. Though the emission yield of UV-C photons is roughly two orders of magnitude lower than that in the UV-A regime, the UV-C offers dramatic improvements in signal-to-noise ratios under bright lighting conditions due to decreased background interferences. The yield of specific UV-C lines, if present in the literature at all, varies widely, which has a large impact in modeling and analyzing standoff UV-C measurement scenarios. Thus, we have captured improved radioluminescence spectra over 250–400 nm and identified observed emission peaks in ambient air. Many of the UV-C photons produced by ionizing radiation excitation result from high-energy, molecular nitrogen Gaydon-Herman transitions which have had limited study to date for this application. Relating these findings to published UV-A yields, we estimate emissions between 0.15–0.19 photons/MeV over 250–280 nm. Additionally, we also use a commercial corona-discharge imaging camera to demonstrate outdoor UV-C radiation mapping of alpha and gamma emitters from 50 and 75 m standoffs, respectively. The imaged “counts” are compared to optically modelled values and show the same trend over distance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Core-excited states of SF 6 probed with soft-x-ray femtosecond transient absorption of vibrational wave packets

A vibrational wavepacket in SF 6 is created by impulsive stimulated Raman scattering with a few-cycle infrared pulse and mapped simultaneously onto five sulfur core-excited states using table-top soft x-ray transient absorption spectroscopy between 170 to 200 eV. The femtosecond vibrations induce real-time energy shifts of the x-ray absorption, whose amplitude depend strongly on the nature of the core-excited state. The pump laser intensity is used to control the number of vibrational states in the superposition, thereby accessing core-excited levels for various extensions of the S-F stretching motion. This enables the determination of the relative core-level potential energy gradients for the symmetric stretching mode, in good agreement with TDDFT calculations. This experiment demonstrates a new means of characterizing core-excited potential energy curves.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

R&D for LAr + Xe + photosensitive dopants

LArTPCs are the technology of choice for current and future neutrino experiments, including those expected to make eagerly awaited measurements of accelerator neutrino oscillations in the coming decade. This technology provides a large active volume and sensitivity to GeV signals like accelerator neutrinos all the way down to 10s of MeV, covering part of the supernova neutrino spectrum.Expanding the reach of LArTPCs to below the 10 MeV range would substantially enhance the flagship analyses of experiments like DUNE, while potentially enabling the physics of solar neutrinos, dark matter searches, and neutrinoless double beta decay searches.We outline the R&D pathway for photosensitive dopants, whose introduction into the LAr active medium, has the potential to substantially increase ionization yields of LAr detectors and enable the detection of low energy signals in large LArTPCs. This R&D program will demonstrate the feasibility and impacts of introducing doped LAr into current and future neutrino detectors at the kTon scale including the Xenon + photosensitive doping strategy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Enhancement of Uranium Ionization Efficiencies Using Zn-MOF-74 Derived Nanoporous Ion Emitters for Thermal Ionization Mass Spectrometry

The recent introduction of nano-porous ion emitters (nano-PIEs) formed from metal organic frameworks (MOFs) has demonstrated the potential to enhance sensitivity for thermal ionization mass spectrometry (TIMS). Nano-PIEs take advantage of the parent MOF’s chemical and structural tunability to form scaffolds for ion emitters. A study by Barpaga et al. 2023 on MOF-74 as the parent material found that with high volatility metals in their framework uranium sample utilization efficiency (SUE) increases by up to nine-fold (e.g., Zn-MOF-74) compared to that of the analyte on a bare filament (~0.05%). Here, in this study, we investigate the performance of Zn-MOF-74 to maximize uranium efficiencies at the trace level (= 10 -12 g) by altering the parent MOF morphology and chemistry (i.e., MOF crystal sizes and thermal degradation) and optimizing its integration with TIMS (i.e., MOF mass on a filament and ramp conditions). We observed improvement in SUE up to 20 times (≤1.0%) that of a bare filament load when nano-PIEs derived from nanocrystals of Zn-MOF-74 were heated under a specific current ramp condition. This demonstrates that rates of nano-PIE structural collapse during TIMS analysis and the subsequently formed nanomaterials (and their features) can be tuned to control analyte ionization.

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

Prediction of Redox Potentials for the Late Actinides Cm to Lr Using Electronic Structure Methods

Our previously developed computational method for calculating the aqueous redox potentials of the early actinides has been extended to the later elements in the actinide series: Cm, Bk, Cf, Es, Fm, Md, No, and Lr in multiple oxidation states. These calculations were performed using density functional theory with small-core pseudopotentials and their associated basis sets. Solvation effects were considered via a supermolecule-continuum approach, with 30 water molecules representing two solvation shells. Both the COSMO and SMD implicit solvation models were utilized. The structural parameters and hydration numbers for Cm(III), Bk(III), Bk(IV), and Cf(III) are in reasonable agreement with the available experimental data. For redox processes involving atomic cations in solution, the B3LYP/COSMO approach predicted redox potentials to within ±0.2 V of experiment for most redox couples, consistent with our prior work. Inclusion of spin-orbit corrections in specific redox pairs, especially those with the later actinides in high oxidation states, yields improved results relative to calculations including only scalar-relativistic corrections. The An +m /An(0) redox potentials were calculated using a Born-Haber cycle incorporating sublimation, ionization, and hydration energies. Due to a lack of experimental data, three sets of ionization energies were used for the Born-Haber cycle. The calculated An(III/0) potentials showed better agreement with experimental data when using the COSMO solvation model and the test set comprising the NIST recommended ionization energies. Furthermore, the Md(II/0) potential was better described with the SMD model, whereas No(II/0) was not well described by all methods. Finally, the computational approach was able to predict redox potentials that for most cases agreed with the current available experimental or estimated data.

Actinides↗
DOE OSTI2023

R “SHINY” GUI DEVELOPMENT FOR URANIUM ISOTOPIC ANALYSIS WITH MATRIX-ASSISTED IONIZATION MASS SPECTROMETRY

The international nuclear safeguards community continues to seek rapid, accurate, and precise characterization capabilities for the in-field measurement of uranium isotopic compositions in nuclear facilities. Mass spectrometry (MS) is considered the “gold standard” for analysis of relatively long-lived actinides such as uranium (U) and plutonium; however, conventional MS analysis often requires time consuming sample preparation and complex analytical methodologies that are difficult to perform in-field or in-facility. Matrix assisted ionization (MAI) is a novel ambient ionization MS technique (i.e., MAI-MS) that potentially addresses these challenges due to the relative simplicity of the ionization phenomenon and ruggedness of ambient MS instrumentation. Savannah River National Laboratory (SRNL, USA) has demonstrated this technique for nanogram-level 235U/238U isotope ratio measurements within seconds, with percent-level analytical uncertainties capable of discriminating depleted, natural, and low-enriched uranium. Current experimental work on developing MAI methods for uranium isotopic analysis has been enabled by parallel development of a comprehensive MAI-MS data analysis suite at SRNL. Development of this bespoke data analysis software was necessary because commercially available ambient MS software is poorly suited for uranium isotope ratio measurement. The effort leverages the power of R, a popular open-source programming language, and Shiny, an R package providing tools for graphical user interface (GUI) and web interface coding. This software allows researchers without any programming experience to harness and utilize R’s considerable data analysis/visualization power.

LaBone, Elizabeth D.↗
DOE OSTI2023

Pump and ionizing-probe dynamics in a simultaneous treatment of electronic and nuclear motion in LiH

The dissociative single ionization of the LiH molecule using a two-color UV-UV pump-probe scheme is simulated in ab initio calculations demonstrating how the dynamics initiated on intermediate Rydberg states of diatomic molecules can be imaged by such experiments. The theoretical treatment combines nuclear motion with highly correlated descriptions of electronic continua and bound electronic states. Nuclear dynamics on Rydberg states are only weakly reflected by changes in photoelectron energies ejected by time-delayed ionizing pulses if the Rydberg potential curves parallel those of the ion states being produced. However, coincidence measurements guided by knowledge of the photoionization amplitudes as a function of internuclear distance can still reveal intermediate-state dynamics in pump-probe experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Updates to Composite Analysis Base Case and Null Space Monte Carlo Sensitivity Based on New Unit Dose Factors

This environmental calculation file (ECF) presents the results of the exposure route-specific and total radiological dose assessments for the groundwater exposure pathway as a part of the updated Composite Analysis for Low-Level Waste Disposal in the Hanford Site Central Plateau (FY 2022), based on revised unit dose factors (UDFs) published in CA Special Studies: Updates to the Groundwater Pathway Radiological Dose. The reason for these radiological dose assessments is to estimate the cumulative radiological impacts from all screened sources of ionizing radiation and exposure routes that could potentially contribute to the projected dose to a hypothetical member of the public. Sources of ionizing radiation can include existing or future disposal facilities and other sources including past-practice discharge sites. Additionally, the results of the exposure route-specific and total radiological dose assessments have been revised for the groundwater pathway based on the null space Monte Carlo (NSMC) groundwater concentrations and the most recent updates to the UDFs as a part an uncertainty analysis for the updated Hanford Site CA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Augmented Reality Technologies for Radiation Safety Training: A Systematic Review of Sensor Integration and Visualization Approaches

This paper presents a comprehensive systematic review examining the application of augmented reality (AR) and sensor technologies for visualizing ionizing radiation in virtual training environments. The review methodology involved systematic identification and analysis of the relevant literature based on predetermined criteria including publication type, year of publication, application domain, and technological approach. The literature search encompassed publications from 2011 to 2021 across four major academic databases: Web of Science, Google Scholar, IEEE Xplore, and Scopus. Through rigorous screening following PRISMA 2020 guidelines, 23 research articles met the inclusion criteria for detailed analysis. From 404 initial database records, 360 were excluded during title/abstract screening (primarily for lacking AR components, radiation focus, or training applications) and 4 during full-text assessment (all for lacking sensor integration). The findings reveal that AR-based ionizing radiation visualization has been successfully implemented across diverse domains, including nuclear facility operations, medical procedures, CERN research activities, and educational and monitoring applications. The analysis identified multiple dimensions of impact, encompassing distinct benefits, emerging opportunities, and implementation challenges associated with AR deployment for ionizing radiation training. Each of these dimensions is comprehensively examined and documented within this review. Additionally, this study identifies critical research gaps that currently limit the full potential of AR technology in supporting ionizing radiation training programs. These gaps are systematically analyzed and discussed to establish clear directions for future research endeavors in this emerging field.

61 - RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

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

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2024

Measurements of Penning-Malmberg trap patch potentials and associated performance degradation

Antiprotons created by laser ionization of antihydrogen are observed to rapidly escape the ALPHA trap. Further, positron plasmas heat more quickly after the trap is illuminated by laser light for several hours. These phenomena can be caused by patch potentials—variations in the electrical potential along metal surfaces. A simple model of the effects of patch potentials explains the particle loss, and an experimental technique using trapped electrons is developed for measuring the electric field produced by the patch potentials. The model is validated by controlled experiments and simulations. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Accelerating Surface Radiation Content to Investigate the Impact of Radon Progeny on Superconducting Qubits

Ionizing radiation in the form of $α$, $β$, $γ$, and additional high-energy particles can induce decoherence via phonon and quasiparticle poisoning in superconducting qubits. Recent studies have explored this effect using cosmic rays or controlled radioactive sources held in the proximity of a qubit package, and have concluded that reductions in such ``external'' environmental radiation may benefit stable operation of qubit devices. However, the effect of long-lived, unstable daughters of $^{222}$Rn that ``plate out'' directly on device and packaging surfaces has not been as extensively explored. This plate-out process, well-known to the dark matter direct detection field, occurs throughout the fabrication and testing lifecycle of a device and (separately) its packaging, and produces a local source of $α$-decays which can remain active for decades. As this scales with chip area, understanding and managing this source of ionizing radiation is relevant for successfully scaling quantum computing architectures to larger numbers of qubits in a radiation-robust way. We present a setup capable of accelerating and enhancing radon daughter plateout by a factor of $7\times10^4$ over ambient, in order to study, \textit{in situ}, the impact of these events on superconducting qubits. We also provide outlook on the potential impact of this source of ionizing radiation on current and future qubit arrays.

Poudel, Sagar S. [South Dakota Sch. Mines Tech.]↗
DOE OSTI2024

Spectroscopic Measurements and Models of Energy Deposition in the Substrate of Quantum Circuits by Natural Ionizing Radiation

Naturally occurring background radiation is a potential source of correlated decoherence events in superconducting qubits that will challenge error-correction schemes. In order to characterize the radiation environment in an unshielded laboratory representative of superconducting qubits’ environments, we performed broadband, spectroscopic measurements of background radiation events inside a millikelvin refrigerator. The spectrometer was designed to mimic the size and composition of a quantum circuit. Specifically, we measured the background radiation spectra in silicon substrates of two thicknesses, 500 and 1500 µm, and one area, 25 mm 2 . The observed spectra span energies from a few kilo-electron-volts up to nearly 10 MeV, are nearly featureless, and decrease in intensity by a factor of 40 000 between 100 keV and 3 MeV for the 500-µm substrate. We integrate the spectra to obtain the average event rates and deposited power levels. These quantities correspond to a rate of 0.023 events per second and a power of 4.9 keV s -1 , when counting events that deposit at least 40 keV for the 500-µm-thick substrate. We find that the cryogenic measurements are in good agreement with predictions based on simple measurements of the terrestrial gamma-ray flux outside the refrigerator, published models of cosmic-ray fluxes, a crude model of the cryostat, and radiation-transport simulations. This model requires no free parameters to predict the background radiation spectra in the silicon substrates. The agreement between measurements and predictions demonstrates that the model we present can be used to assess the relative contributions of terrestrial and cosmic-ray sources to background radiation interactions in silicon substrates of varying thickness. These spectroscopic measurements are performed with a novel combination of superconducting microresonators located on micromachined silicon islands that define the interaction volume with background radiation. The resonators transduce deposited energy to a readily detectable electrical signal. Microresonator readout closely resembles dispersive superconducting qubit readout, so similar devices—with or without micromachined islands—are suitable for integration with superconducting quantum circuits as detectors for background radiation events. For our specific laboratory conditions, we find that gamma-ray emissions from radioisotopes are responsible for the majority of events that deposit E < 1 ⁢Me⁢V. We present results demonstrating that the background radiation spectrum contains relevant contributions from cosmic-ray particles other than muons, particularly a tail of multi-mega-electron-volt events due to protons and neutrons. These observations suggest several paths to reducing the impact of background radiation on quantum circuits, supported by an empirically validated model for generating reliable predictions of radiation interactions with silicon substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

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

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

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Coherence from multiorbital tunneling ionization of molecules

We present a simple and general coherence model for multiorbital tunnel ionization of molecules, which we incorporate into our previously developed density-matrix approach for sequential double ionization. Here, the influence of this coherence is investigated through simulations of single ionization and sequential double ionization of N 2 and O 2 using few-cycle near-infrared laser pulses. In the case of single ionization, our results reveal the crucial role played by this coherence in generating population inversion in N 2 + , suggesting a potential mechanism for air lasing. Regarding sequential double ionization, we observe only minor changes in the kinetic energy release spectra when the coherence is included, while noticeable differences in the angle-dependent dication yield for both N 2 and O 2 are found. Based on these findings, we recommend the inclusion of multiorbital tunnel ionization coherence in models for single ionization of general molecules, while suggesting that it can be safely neglected in the case of sequential double ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗