Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IONIZATION”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

High-rate axial-field ionization chamber for particle identification of radioactive beams

The design, construction and performance characteristics of a simple axial-field ionization chamber suitable for identifying ions in a radioactive beam are presented. Optimized for use with low-energy radioactive beams ( < 5 MeV / A ) the detector presents only three 0.5 µm/cm 2 foils to the beam in addition to the detector gas. A fast charge sensitive amplifier (CSA) integrated into the detector design is also described. Coupling this fast CSA to the axial field ionization chamber produces an output pulse with a risetime of 60–70 ns and a fall time of 100 ns, making the detector capable of sustaining a relatively high rate and providing a time resolution of 6–8 ns. Tests with an α source establish the detector energy resolution as ~ 8 % for an energy deposit of ~3.5 MeV. The energy resolution with beams of 2.5 and 4.0 MeV/A 39 K ions and the dependence of the energy resolution on beam intensity is measured. At an instantaneous rate of 3×10 5 ions/s the energy resolution has degraded to 14% with a pileup of 12%. The good energy resolution of this detector at rates up to 3×10 5 ions/s makes it an effective tool in the characterization of low-energy radioactive beams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

A resonant ionization laser ion source at ORNL

We report that multi-step resonance laser ionization has become an essential tool for the production of isobarically pure radioactive ion beams at the isotope separator on-line (ISOL) facilities around the world. A resonant ionization laser ion source (RILIS) has been developed for the former Holifield Radioactive Ion Beam Facility (HRIBF) of Oak Ridge National Laboratory. The RILIS employs a hot-cavity ion source and a laser system featuring three grating-tuned and individually pumped Ti:Sapphire lasers, especially designed for stable and simple operation. The RILIS has been installed at the second ISOL production platform of former HRIBF and has successfully provided beams of exotic neutron-rich Ga isotopes for beta decay studies. Here, this paper reports the features, advantages, limitations, and on-line and off-line performance of the RILIS.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Analytic saddlepoint approximation for ionization energy loss distributions

Here, we present a saddlepoint approximation for ionization energy loss distributions, valid for arbitrary relativistic velocities of the incident particle 0 < v/c < 1, provided that ionizing collisions are still the dominant energy loss mechanism. We derive a closed form solution closely related to Moyal’s distribution. This distribution is intended for use in simulations with relatively low computational overhead. The approximation generally reproduces the Vavilov most probable energy loss and full width at half maximum to better than 1% and 10%, respectively, with significantly better agreement as Vavilov’s κ approaches 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Voltage scanning and technical upgrades at the Collinear Resonance Ionization Spectroscopy experiment

To optimize the performance of the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at CERN-ISOLDE, technical upgrades are continuously introduced, aiming to enhance its sensitivity, precision, stability, and efficiency. Recently, a voltage-scanning setup was developed and commissioned at CRIS, which improved the scanning speed by a factor of three as compared to the current laser-frequency scanning approach. This leads to faster measurements of the hyperfine structure for systems with high yields (more than a few thousand ions per second). Additionally, several beamline sections have been redesigned and manufactured, including a new field-ionization unit, an electrostatic bend with a larger deflection angle, and improved ion optics. The beamline upgrades are expected to yield an improvement of at least a factor of 5 in the signal-to-noise ratio by avoiding the use of high-power lasers (which yield non-resonantly produced ions) and providing time-of-flight separation between the resonant ions and the collisional background.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Intrinsic property of defective β-Ga 2 O 3 to self-heal under ionizing irradiation

Damage evolution and phase stability in defective β-Ga 2 O 3 and an irradiation-converted γ-Ga 2 O 3 layer have been studied under ionizing irradiation at 300 K. By exploring athermal nonequilibrium processes in β-Ga 2 O 3 , we succeed in identifying a self-healing mechanism that enables recovery pre-existing damage, characterized by a recovery cross-section of ~0.17 nm 2 . Remarkably, this study further demonstrates that the crystallinity of the irradiation-converted γ-Ga 2 O 3 layer improves under ionizing irradiation. More importantly, X-ray diffraction analysis reveals that the highly-strained 𝛾 -phase transforms into a highly-crystalline structure without film disintegration, contrasting to that reported for isochronal annealing at 1000 K. The inelastic thermal spike calculations provide insights into the important effects of energy transfer to electrons in reordering the local atomic arrangement of both defective β- Ga 2 O 3 and 𝛾-Ga 2 O 3 . This behavior suggests a pathway for low-temperature crystallization, offering a promising strategy for fabricating ultrahigh-speed non-volatile memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Shotgun Approach for Quantitative Imaging of Phospholipids Using Nanospray Desorption Electrospray Ionization Mass Spectrometry

Mass spectrometry imaging (MSI) has been extensively used for determining spatial distributions of molecules in biological samples, and there is increasing interest in using MSI for quantification. Nanospray desorption electrospray ionization, or nano-DESI, is an ambient MSI technique where a solvent is used for localized extraction of molecules followed by nanoelectrospray ionization. Doping the nano-DESI solvent with carefully selected standards enables online quantification during MSI experiments. In this proof-of-principle study, we demonstrate this quantification approach can be extended to provide shotgun-like quantification of phospholipids in thin brain tissue sections. Specifically, two phosphatidylcholine (PC) standards were added to the nano-DESI solvent for simultaneous imaging and quantification of 22 PC species observed in nano-DESI MSI. Furthermore, by combining the quantitative data obtained in the individual pixels, we demonstrate quantification of these PC species in seven different regions of a rat brain tissue section.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Characterization and Application of a Hybrid Optical Microscopy/Laser Ablation Liquid Vortex Capture/Electrospray Ionization System for Mass Spectrometry Imaging with Sub-micrometer Spatial Resolution

Herein, a commercial optical microscope, laser microdissection instrument was coupled with an electrospray ionization mass spectrometer via a low profile liquid vortex capture probe to yield a hybrid optical microscopy/mass spectrometry imaging system. The instrument has bright-field and fluorescence microscopy capabilities in addition to a highly focused UV laser beam that is utilized for laser ablation of samples. With this system, material laser ablated from a sample using the microscope was caught by a liquid vortex capture probe and transported in solution for analysis by electrospray ionization mass spectrometry. Both lane scanning and spot sampling mass spectral imaging modes were used. The smallest area the system was able to ablate was ~0.544 μm × ~0.544 μm, achieved by oversampling of the smallest laser ablation spot size that could be obtained (~1.9 μm). With use of a model photoresist surface, known features as small as ~1.5 μm were resolved. The capabilities of the system with real world samples were demonstrated first with a blended polymer thin film containing poly(2-vinylpyridine) and poly(N-vinylcarbazole). Using spot sampling imaging, sub-micrometer sized features (0.62, 0.86, and 0.98 μm) visible by optical microscopy were clearly distinguished in the mass spectral images. A second real world example showed the imaging of trace amounts of cocaine in mouse brain thin tissue sections. Lastly, with use of a lane scanning mode with ~6 μm × ~6 μm data pixels, features in the tissue as small as 15 μm in size could be distinguished in both the mass spectral and optical images.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning

In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528–4536), we were successful in predicting accurate atomization energies of organic molecules using machine learning (ML) models, obtaining an accuracy as low as 0.1 kcal/mol compared to the G4MP2 method. In this work, we extend the use of these ML models to adiabatic ionization potentials on data sets of energies generated using quantum chemical calculations. Atomic specific corrections that were found to improve atomization energies from quantum chemical calculations have also been used in this study to improve ionization potentials. Here, the quantum chemical calculations were performed on 3405 molecules containing eight or fewer non-hydrogen atoms derived from the QM9 data set, using the B3LYP functional with the 6–31G(2df,p) basis set for optimization. Low-fidelity IPs for these structures were obtained using two density functional methods: B3LYP/6–31+G(2df,p) and ωB97XD/6–311+G(3df,2p). Highly accurate G4MP2 calculations were performed on these optimized structures to obtain high-fidelity IPs to use in ML models based on the low-fidelity IPs. Our best performing ML methods gave IPs of organic molecules within a mean absolute deviation of 0.035 eV from the G4MP2 IPs for the whole data set. This work demonstrates that ML predictions assisted by quantum chemical calculations can be used to successfully predict IPs of organic molecules for use in high throughput screening.

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

Coupling of Charge Regulation and Geometry in Soft Ionizable Molecular Assemblies

The size, shape, and charge of structures, such as proteins and amphiphile assemblies, respond in an interconnected manner to solution ionic conditions. Here, we analyze assemblies of an amphiphile (C 16 K 2 ), with two ionizable amino acids [lysine (K)] coupled to a 16-carbon alkyl tail, via small-angle X-ray scattering (SAXS), nonlinear Poisson–Boltzmann theory (nl-PB), and hybrid Monte Carlo-molecular dynamics (MC-MD) simulations. SAXS revealed structural transitions from spherical micelles to cylindrical micelles to bilayers with increasing pH. By combining SAXS-determined structural information and nl-PB, we derived the molecular degree of ionization as a function of pH. The back-calculated titration curves matched the experimental data over an extended pH range, without adjustable parameters. Similarly, the SAXS data on the evolution of spherical micelle structure with ionic strength were combined with nl-PB and MC-MD to derive the bare and effective charges. MC-MD, which considered finite ion sizes, showed that bare and effective charges saturate quickly with increasing salt concentration. Furthermore, the calculated effective charges closely matched results from Zeta-potential measurements. The presented approach has advantages over customary methods for charge regulation, such as the Henderson–Hasselbalch (HH) or Hill models, where molecular ionization/deionization in assemblies is described by effective pKs that are distinct from the pK for isolated molecules. However, these models lack a physical explanation for these pK shifts. By contrast, our approach of combining structural details with an electrostatic model and simulations provides a more intuitive understanding of structure-charge coupling and a framework for understanding charge regulation in many synthetic and biological systems.

ionization↗
DOE OSTI2021

Multi-Particle Three-Dimensional Covariance Imaging: “Coincidence” Insights into the Many-Body Fragmentation of Strong-Field Ionized D 2 O

We demonstrate the applicability of covariance analysis to three-dimensional velocity-map imaging experiments using a fast timestamping detector. Studying the photofragmentation of strong-field doubly ionized D$_2$O molecules, we show that combining high count rate measurements with covariance analysis yields the same level of information typically limited to the `gold standard' of true, low count rate coincidence experiments, when averaging over a large ensemble of photofragmentation events. This increases the effective data acquisition rate by approximately two orders of magnitude, enabling a new class of experimental studies. This is illustrated through an investigation into the dependence of three-body D$_2$O$^{2+}$ dissociation on the intensity of the ionizing laser, revealing mechanistic insights into the nuclear dynamics driven during the laser pulse. Here, the experimental methodology laid out, with its drastic reduction in acquisition time, is expected to be of great benefit to future photofragment imaging studies.

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

Real-Time Screening for Uranium Enrichment by Paper Spray Ionization Mass Spectrometry for Field Applications

A rapid isotope ratio screening technique for uranium enrichment is demonstrated by utilizing paper spray ionization (PSI) high-resolution mass spectrometry (HRMS). Measurements were conducted using an ambient ionization mass spectrometer coupled to a custom-made JEOL PSI attachment apparatus, with de minimus sample preparation requirements. The current method detection limit for individual isotopes (e.g., 235 U and 238 U) is approximately 50 pg, with subsequent optimization expected to further improve U isotopic sensitivity. The PSI analytical method described herein can support rapid analysis (both in-field and in-lab screening) of isotopes-of-interest, as demonstrated by empirical differentiation of depleted uranium (DU) and low enriched uranium (LEU) analytical aliquots. Furthermore, this analytical workflow holds promise for applications in nuclear forensics, international nuclear safeguards, and nonproliferation missions.

Anions↗
DOE OSTI2015

Ionization-induced annealing of pre-existing defects in silicon carbide

A long-standing objective in materials research is to find innovative ways to remove preexisting damage and heal fabrication defects or environmentally induced defects in materials. Silicon carbide (SiC) is a fascinating wide-band gap semiconductor for high-temperature, high-power, high-frequency applications. Its high corrosion and radiation resistance makes it a key refractory/structural material with great potential for extremely harsh radiation environments. Here we show that the energy transferred to the electron system of SiC by energetic ions via inelastic ionization processes results in a highly localized thermal spike that can effectively heal preexisting defects and restore the structural order. This work reveals an innovative self-healing process using highly ionizing ions, and it describes a critical aspect to be considered in modeling SiC performance as either a functional or a structural material for device applications or high-radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Progress of resonant ionization laser ion source development at GANIL

SPIRAL2 (Système de Production d’Ions Radioactifs Accélérés en Ligne) is a research facility under construction at GANIL (Grand Accélérateur National d’Ions Lourds) for the production of radioactive ion beams by isotope separation on-line methods and low-energy in-flight techniques. A resonant ionization laser ion source will be one of the main techniques to produce the radioactive ion beams. GISELE (GANIL Ion Source using Electron Laser Excitation) is a test bench developed to study a fully operational laser ion source available for Day 1 operations at SPIRAL2 Phase 2. The aim of this project is to find the best technical solution which combines high selectivity and ionization efficiency with small ion beam emittance and stable long term operation. Latest results about the new ion source geometry will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Collision dynamics of proton with formaldehyde: Fragmentation and ionization

Using time-dependent density functional theory, applied to the valence electrons and coupled non-adiabatically to molecular dynamics of the ions, we study the ionization and fragmentation of formaldehyde in collision with a proton. Four different impact energies: 35 eV, 85 eV, 135 eV, and 300 eV are chosen in order to study the energy effect in the low energy region, and ten different incident orientations at 85 eV are considered for investigating the steric effect. Fragmentation ratios, single, double, and total electron ionization cross sections are calculated. For large impact parameters, these results are close to zero irrespective of the incident orientations due to a weak projectile-target interaction. For small impact parameters, the results strongly depend on the collision energy and orientation. We also give the kinetic energy releases and scattering angles of protons, as well as the cross section of different ion fragments and the corresponding reaction channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Calculation of laser induced impulse based on the laser supported detonation wave model with dissociation, ionization and radiation

In the laser intensity range that the laser supported detonation (LSD) wave can be maintained, dissociation, ionization and radiation take a substantial part of the incidence laser energy. There is little treatment on the phenomenon in the existing models, which brings obvious discrepancies between their predictions and the experiment results. Taking into account the impact of dissociation, ionization and radiation in the conservations of mass, momentum and energy, a modified LSD wave model is developed which fits the experimental data more effectively rather than the existing models. Taking into consideration the pressure decay of the normal and the radial rarefaction, the laser induced impulse that is delivered to the target surface is calculated in the air; and the dependencies of impulse performance on laser intensity, pulse width, ambient pressure and spot size are indicated. The results confirm that the dissociation is the pivotal factor of the appearance of the momentum coupling coefficient extremum. This study focuses on a more thorough understanding of LSD and the interaction between laser and matter.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (V{sub XC}). None of the prominently used DFT approaches show these properties: the optimized effective potential V{sub XC} based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a “consistent” KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Downstream plasma transport and metal ionization in a high-powered pulsed-plasma magnetron

Downstream plasma transport and ionization processes in a high-powered pulsed-plasma magnetron were studied. The temporal evolution and spatial distribution of electron density (n{sub e}) and temperature (T{sub e}) were characterized with a 3D scanning triple Langmuir probe. Plasma expanded from the racetrack region into the downstream region, where a high n{sub e} peak was formed some time into the pulse-off period. The expansion speed and directionality towards the substrate increased with a stronger magnetic field (B), largely as a consequence of a larger potential drop in the bulk plasma region during a relatively slower sheath formation. The fraction of Cu ions in the deposition flux was measured on the substrate using a gridded energy analyzer. It increased with higher pulse voltage. With increased B field from 200 to 800 Gauss above racetrack, n{sub e} increased but the Cu ion fraction decreased from 42% to 16%. A comprehensive model was built, including the diffusion of as-sputtered Cu flux, the Cu ionization in the entire plasma region using the mapped n{sub e} and T{sub e} data, and ion extraction efficiency based on the measured plasma potential (V{sub p}) distribution. The calculations matched the measurements and indicated the main causes of lower Cu ion fractions in stronger B fields to be the lower T{sub e} and inefficient ion extraction in a larger pre-sheath potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗