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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Label-Free Anti-Brownian Trapping of Single Nanoparticles in Solution

Today, biomolecular nanoparticles are prevalent as diagnostic tools and molecular delivery carriers, and it is particularly useful to examine individuals within a sample population to quantify the variations between objects and directly observe the molecular dynamics involving these objects. Using interferometric scattering as a highly sensitive label-free detection scheme, we recently developed the interferometric scattering anti-Brownian electrokinetic (ISABEL) trap to hold a single nanoparticle in solution for extended optical observation. In this perspective, we describe how we implemented this trap, how it extends the capabilities of previous ABEL traps, and how we have begun to study individual carboxysomes, a fascinating biological carbon fixation nanocompartment. By monitoring single nanocompartments for seconds to minutes in the ISABEL trap using simultaneous interferometric scattering and fluorescence spectroscopy, we have demonstrated single-compartment mass measurements, cargo-loading trends, and redox sensing inside individual particles. These experiments benefit from rich multiplexed correlative measurements utilizing both scattering and fluorescence with many exciting future capabilities within reach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Characterization of self-magnetic pinch (SMP) radiographic diode performance on RITS-6 at Sandia National Laboratories. I. Diode dynamics, DC heating to extend radiation pulse

Radiographic diodes focus on an intense electron beam to a small spot size to minimize the source area of energetic photons for radiographic interrogation. The self-magnetic pinch (SMP) diode has been developed as such a source and operated as a load for the six-cavity radiographic integrated test stand (RITS-6) inductive voltage adder driver. While experiments support the generally accepted conclusion that a 1:1 aspect diode (cathode diameter equals anode–cathode gap) delivers optimum SMP performance, such experiments also show that reducing the cathode diameter, while reducing spot size, also results in reduced radiation dose, by as much as 50%, and degraded shot reproducibility. Analysis of the effective electron impingement angle on the anode converter with time made possible by a newly developed dose-rate array diagnostic indicates that fast-developing oscillations of the angle are correlated with early termination of the radiation pulse on many of the smaller-diameter SMP shots. This behavior as a function of relative cathode size persists through experiments with output voltages and currents up to 11.5 MV and 225 kA, respectively, and with spot sizes below approximately few millimeters. Since simulations to date have not predicted such oscillatory behavior, considerable discussion of the angle behavior of SMP shots is made to lend credence to the inference. We report there is clear anecdotal evidence that DC heating of the SMP diode region leads to stabilization of this oscillatory behavior. This is the first of two papers on the performance of the SMP diode on the RITS-6 accelerator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Evaluation of two extraction chromatography resins for scandium and titanium separation for medical isotope production

Scandium-47 ( 47 Sc) can be used in nuclear medicine as a therapeutic-diagnostic, or "theragnostic," radioactive medical isotope for cancer detection and treatment. The 47 Sc isotope can be produced through the photonuclear reaction 48 Ti(γ,p) 47 Sc by irradiating enriched 48 Ti target material. The enriched target material necessary for production is costly; 48 TiO 2 costs ~ $\$$1550/g, and targets can be > 50 g ($\$$77,500) to produce medically relevant amounts of 47 Sc. In order to keep costs low, a highly efficient separation of scandium from bulk titanium is desired, along with efficient methods for recycling the target material. Here this research is focused on evaluating efficient methods for the separation of scandium from bulk quantities of titanium using commercially available diglycolamide-based and hydroxamate-based extraction chromatography resins (DGA resin and ZR resin, respectively). The sorption of 47 Sc and Ti on these resins were investigated at varying concentrations of HNO 3 , HCl, H 2 SO 4 , and HF to explore how they might be used in a large-scale production/processing setting.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

A new method for quantifying 64 Cu in nuclear debris samples

Quantifying 64 Cu in post-detonation nuclear debris samples can provide important diagnostic information regarding the structural materials used within a nuclear device. However, this task is challenging due to the weak gamma emissions associated with the decay of 64 Cu, its short half-life (12.701 h), and the presence of interfering fission product radioisotopes. Large quantities of debris sample are generally needed to accurately quantify 64 Cu, which can be problematic in sample-limited scenarios where other radiometric analyses are required. Herein, we present a new method for the separation of 64 Cu from solutions of mixed fission products and demonstrate the quantification of its activity through use of gas-flow proportional beta counting. Here, the new method was validated through a series of rigorous tests and was shown to improve the detection limit of 64 Cu by over two orders of magnitude, from 2.5 × 10 6 to 1.3 × 10 4 atoms/sample for 100 min measurements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

6 nm super-resolution optical transmission and scattering spectroscopic imaging of carbon nanotubes using a nanometer-scale white light source

Abstract Optical transmission and scattering spectroscopic microscopy at the visible and adjacent wavelengths denote one of the most informative and inclusive characterization methods in material research. Unfortunately, restricted by the diffraction limit of light, it cannot resolve the nanoscale variation in light absorption and scattering, diagnostics of the local inhomogeneity in material structure and properties. Moreover, a large quantity of nanomaterials has anisotropic optical properties that are appealing yet hard to characterize through conventional optical methods. There is an increasing demand to extend the optical hyperspectral imaging into the nanometer length scale. In this work, we report a super-resolution hyperspectral imaging technique that uses a nanoscale white light source generated by superfocusing the light from a tungsten-halogen lamp to simultaneously obtain optical transmission and scattering spectroscopic images. A 6-nm spatial resolution in the visible to near-infrared wavelength regime (415–980 nm) is demonstrated on an individual single-walled carbon nanotube (SW-CNT). Both the longitudinal and transverse optical electronic transitions are measured, and the SW-CNT chiral indices can be identified. The band structure modulation in a SW-CNT through strain engineering is mapped.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Non-Equilibrium Synthesis of Highly Active Nanostructured, Oxygen-Incorporated Amorphous Molybdenum Sulfide HER Electrocatalyst

Molybdenum sulfide emerged as promising hydrogen evolution reaction (HER) electrocatalyst thanks to its high intrinsic activity, however its limited active sites exposure and low conductivity hamper its performance. To address these drawbacks, the non-equilibrium nature of pulsed laser deposition (PLD) is exploited to synthesize self-supported hierarchical nanoarchitectures by gas phase nucleation and sequential attachment of defective molybdenum sulfide clusters. Furthermore, the physics of the process are studied by in situ diagnostics and correlated to the properties of the resulting electrocatalyst. The as-synthesized architectures have a disordered nanocrystalline structure, with nanodomains of bent, defective S-Mo-S layers embedded in an amorphous matrix, with excess sulfur and segregated molybdenum particles. Oxygen incorporation in this structure fosters the creation of amorphous oxide/oxysulfide nanophases with high electrical conductivity, enabling fast electron transfer to the active sites. The combined effect of the nanocrystalline pristine structure and the surface oxidation enhances the performance leading to small overpotentials, very fast kinetics (35.1 mV dec -1 Tafel slope) and remarkable long-term stability for continuous operation up to -1 A cm -2 . This work shows possible new avenues in catalytic design arising from a non-equilibrium technique as PLD and the importance of structural and chemical control to improve the HER performance of MoS-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

O-GlcNAc forces an α-synuclein amyloid strain with notably diminished seeding and pathology

Amyloid-forming proteins such α-synuclein and tau, which are implicated in Alzheimer’s and Parkinson’s disease, can form different fibril structures or strains with distinct toxic properties, seeding activities and pathology. Understanding the determinants contributing to the formation of different amyloid features could open new avenues for developing disease-specific diagnostics and therapies. Here we report that O-GlcNAc modification of α-synuclein monomers results in the formation of amyloid fibril with distinct core structure, as revealed by cryogenic electron microscopy, and diminished seeding activity in seeding-based neuronal and rodent models of Parkinson’s disease. Although the mechanisms underpinning the seeding neutralization activity of the O-GlcNAc-modified fibrils remain unclear, our in vitro mechanistic studies indicate that heat shock proteins interactions with O-GlcNAc fibril inhibit their seeding activity, suggesting that the O-GlcNAc modification may alter the interactome of the α-synuclein fibrils in ways that lead to reduce seeding activity in vivo. Our results show that posttranslational modifications, such as O-GlcNAc modification, of α-synuclein are key determinants of α-synuclein amyloid strains and pathogenicity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The Impact of Operational Strategies and Load Fluctuations on Anion Exchange Membrane Water Electrolyzer Degradation

This study reports on the durability of anion exchange membrane water electrolyzers (AEMWEs) at the cell level in a supporting electrolyte (1 M) and the impact of operational profiles on cell degradation. While constant load shows significant voltage loss, including a current hold at 1 A cm −2 and a potential hold at 2 V, it generally occurs in the first 70 h of testing. These losses are likely due to passivation altering site reactivity and cell kinetics, and are largely recoverable upon load cycling and diagnostics at the end of test. Furthermore, square and triangular-wave cycling do not show cell degradation and indicate that AEMWEs are not vulnerable to load cycling. When operating outside of this potential window (1.45–2 V), cell voltage decay rates markedly increase and the losses are not recoverable. This includes a current density hold at 4.0 A cm −2 with high cell voltages (>2.4 V for test duration) and cycling between 0 and 2 V to simulate start–stop, where more than a 50% loss in current density occurs over 50 h. The findings presented here demonstrate the high durability of AEMWEs, particularly when operating with load fluctuations, and may allow for durability advantages compared to iridium and proton exchange membrane systems.

08 HYDROGEN↗
DOE OSTI2021

Atomic oxygen density determination in the effluent of the COST reference source using in situ effective lifetime measurements in the presence of a liquid interface

Abstract Spatially resolved, absolute densities of atomic oxygen are measured for several helium-based admixtures in the effluent of the COST Reference Microplasma Jet using two-photon absorption laser induced fluorescence (TALIF). Admixtures investigated include a helium-only admixture, four helium/oxygen admixtures (0.1 % , 0.5 % , 0.6 % , and 1.0 % oxygen), and a helium/water admixture (2500 ppm water), chosen to coincide with previously published characterizations of plasma-treated liquid. The atomic oxygen TALIF signal is calibrated for density using the noble gas xenon, which possesses a very similar two-photon excitation and fluorescence scheme. Measurements are conducted for the jet operating in ambient air with both an open effluent and a liquid surface present, allowing for comparison with liquid phase measurements conducted under similar conditions. The presence of a water surface does not appear to alter the background chemistry in the effluent but reduces O densities close to the liquid interface when compared to a similar distance from the nozzle in an open effluent case. This may be the result of a reduction in flow velocity caused by the liquid obstructing the gas flow. Additionally, measurements near the liquid surface revealed a region of atomic oxygen well outside of where the core of the effluent impinges on the liquid. This is likely relevant for applications as it considerably expands the surface area subject to O absorption. Critically, in situ measurements of the effective lifetimes of the laser-excited 3p 3 P J state of atomic oxygen were recorded in the effluent by employing a picosecond (ps) laser and a nanosecond (ns) ICCD. By experimentally determining the contribution from collisional quenching via the in situ effective lifetime measurements, significant improvements in the accuracy of the atomic oxygen density calibration were made, with differences of approximately 30 % from existing methods of estimating quenching rates at atmospheric pressure. Finally, spatially resolved atomic oxygen densities allow for an investigation of O formation and extinction pathways in the effluent and a comparison between admixtures.

laser diagnostics↗
DOE OSTI2022

A New Process for Small-Batch Purification of the Medical Isotope Molybdenum-99: Non-Technical Overview

The U.S. medical community depends on a reliable supply of the radioisotope molybdenum-99 (Mo-99) for nuclear medical diagnostic procedures. Mo-99's decay product, technetium-99m (Tc-99m), is used in over 40,000 medical procedures in the United States each day to diagnose heart disease and cancer, to study organ structure and function, and to perform other important medical applications. For example, patients undergoing a common procedure—the cardiac “stress test”—likely have benefited from Tc-99m. Historically, Mo-99 was primarily produced through the fission of uranium-235, in the form of highly enriched uranium (HEU) targets irradiated in research and test reactors. HEU is a proliferation-sensitive material that, if diverted or stolen, could be used as a component of a nuclear weapon. NNSA’s Office of Material Management and Minimization (M3) manages the Molybdenum-99 (Mo-99) Program as part of its mission to minimize the use of HEU in civilian applications. The Mo-99 Program assists global Mo-99 production facilities in converting to non-HEU processes and supports the establishment of domestic supplies of Mo-99 without the use of proliferation-sensitive HEU. As part of this program, M3 funds U.S. national laboratories to provide non-proprietary technical support to U.S. companies working to establish non-HEU-based Mo-99 production capabilities. The results of this research are published on OSTI.gov for the benefit of the Mo-99 community and the public. However, it can be difficult for readers without a scientific background to understand and interpret these publications. In order to increase public understanding of the work being done in M3’s Mo-99 Program, this paper aims to provide an overview of a key, recent national laboratory technical publication in terms that can be understood by readers without a technical background. To accomplish this, the paper first explains key scientific concepts—primarily related to chemistry—that provide a foundation for understanding research in this area. This includes chromatography, absorption vs. adsorption, dissolution and precipitation, and liquid-liquid extraction. Drawing on these concepts, the paper then provides an explanation for non-technical audiences of the Argonne National Laboratory publication entitled Recovery of High Specific Activity Molybdenum-99 from Accelerator-Induced Fission on Low-Enriched Uranium for Technetium-99m Generators (Brown, M.A. et al., 2021) and related article Separation and Purification of Mo-99 Produced from Natural U3O8 Targets via Photo-Fission (Brown, M.A. et al., 2021).

Stamler, Bradley↗
DOE OSTI2026

Model Data Archive Associated with Manuscript "Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon"

This data package supports the publication “Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon” by Li et al. (2026). The package contains processed model inputs, configuration files, restart files, simulation outputs, scripts, and visualization products used to evaluate post-fire dissolved organic carbon (DOC) dynamics in the Naches River Watershed, Washington, USA, following the 2021 Schneider Springs Fire. The modeling workflow couples ELM-BGC, the biogeochemistry-enabled Energy Exascale Earth System Model Land Model; ATS, the Advanced Terrestrial Simulator for integrated surface-subsurface hydrology; and PFLOTRAN, a reactive transport model for multicomponent aqueous geochemistry. Together, these models simulate how wildfire-induced changes in vegetation, litter, coarse woody debris, and soil organic matter influence DOC production, transport, and reaction from burned hillslopes to stream networks. The archive includes preprocessed meteorological, geospatial, hydrologic, and biogeochemical forcing data; ELM-BGC-derived DOC source terms; ATS mesh files; PFLOTRAN reactive-transport inputs; model configuration files; spin-up and transient restart files; watershed-scale diagnostic outputs; stream concentration time series; and figures or visualization files used to inspect and reproduce key results. File types include Hierarchical Data Format 5 (HDF5) files for gridded forcing and model-coupling data, model input and configuration files for ELM-BGC, ATS, and PFLOTRAN, restart and simulation-output files generated by the modeling workflow, tabular or time-series diagnostic outputs, scripts for post-processing and figure generation, and image or visualization products associated with the manuscript. Use of the package depends on the intended task. Re-running the simulations requires the relevant modeling software, including ELM-BGC, ATS, and PFLOTRAN as ATS's geochemical engine. Inspecting outputs and reproducing figures requires Python with scientific plotting libraries such as Matplotlib, and three-dimensional model outputs may be viewed with ParaView. Geographic information system files or maps may be inspected with ArcGIS Pro or comparable GIS software. The data package is intended to enable traceability, reuse, and partial reproduction of the coupled land-to-watershed hydro-biogeochemical modeling workflow used to test how wildfire disturbance affects terrestrial carbon pools and downstream DOC dynamics.

ATS↗
DOE OSTI2020

Electrochemical Detection of Oxycodone and Its Main Metabolites with Nafion-Coated Single-Walled Carbon Nanotube Electrodes

Oxycodone is a strong opioid frequently used as an analgesic. Although proven efficacious in the management of moderate to severe acute pain and cancer pain, use of oxycodone imposes a risk of adverse effects such as addiction, overdose, and death. Fast and accurate determination of oxycodone blood concentration would enable personalized dosing and monitoring of the analgesic as well as quick diagnostics of possible overdose in emergency care. However, in addition to the parent drug, several metabolites are always present in the blood after a dose of oxycodone, and to date, there is no electrochemical data available on any of these metabolites. In this paper, a single-walled carbon nanotube (SWCNT) electrode and a Nafion-coated SWCNT electrode were used, for the first time, to study the electrochemical behavior of oxycodone and its two main metabolites, noroxycodone and oxymorphone. Both electrode types could selectively detect oxycodone in the presence of noroxycodone and oxymorphone. However, we have previously shown that addition of a Nafion coating on top of the SWCNT electrode is essential for direct measurements in complex biological matrices. Therefore, in this work, the Nafion/SWCNT electrode was further characterized and used for measuring clinically relevant concentrations of oxycodone in buffer solution. The limit of detection for oxycodone with the Nafion/SWCNT sensor was 85 nM, and the linear range was 0.5–10 μM in buffer solution. Furthermore, this study shows that the fabricated Nafion/SWCNT sensor has potential to be applied in clinical concentration measurements.

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

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Hyperstoichiometric Uranium Dioxides: Rapid Synthesis and Irradiation-Induced Structural Changes

Uranium dioxide (UO 2 ), the primary fuel for commercial nuclear reactors, incorporates excess oxygen forming a series of hyperstoichiometric oxides. Thin layers of these oxides, such as UO 2.12 , form readily on the fuel surface and influence its properties, performance, and potentially geologic disposal. This work reports a rapid and straightforward combustion process in uranyl nitrate–glycine–water solutions to prepare UO 2.12 nanomaterials and thin films. We also report on the investigation of the structural changes induced in the material by irradiation. Despite the simple processing aspects, the combustion synthesis of UO 2.12 has a sophisticated chemical mechanism involving several exothermic steps. Raman spectroscopy and single-crystal X-ray diffraction (XRD) measurements reveal the formation of a complex compound containing the uranyl moiety, glycine, H 2 O, and NO 3 – groups in reactive solutions and dried combustion precursors. Combustion diagnostic methods, gas-phase mass spectroscopy, differential scanning calorimetry (DSC), and extracted activation energies from DSC measurements show that the rate-limiting step of the process is the reaction of ammonia with nitrogen oxides formed from the decomposition of glycine and uranyl nitrate, respectively. However, the exothermic decomposition of the complex compound determines the maximum temperature of the process. In situ transmission electron microscopy (TEM) imaging and electron diffraction measurements show that the decomposition of the complex compound directly produces UO 2 . The incorporation of oxygen at the cooling stage of the combustion process is responsible for the formation of UO 2.12 . Spin coating of the solutions and brief annealing at 670 K allow the deposition of uniform films of UO 2.12 with thicknesses up to 300 nm on an aluminum substrate. Irradiation of films with Ar 2+ ions (1.7 MeV energy, a fluence of up to 1 × 10 17 ions/cm 2 ) shows unusual defect-simulated grain growth and enhanced chemical mixing of UO 2.12 with the substrate due to the high uranium ion diffusion in films. As a result, the method described in this work allows the preparation of actinide oxide targets for fundamental nuclear science research and studies associated with stockpile stewardship.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Department of Transportation PHMSA Aerosol Spray Project: Phase-0

This report discusses the work conducted at Sandia National Laboratories during the preliminary phase (Phase-0) of the Department of Transportation (DOT) Pipeline and Hazardous Materials Safety Administration (PHMSA) project tasked to better understand what happens to a high-pressure liquid canister or vessel during a fire in which an accidental instantaneous release occurs. Phase 0 had two main objects: (1) to establish a methodology for the high temperature and pressure spray vessel release and (2) to characterize the spray droplet formation. For this test series, diagnostic equipment such as the Malvern Spraytec, high-speed photometric cameras, pencil gauges, and thermocouples were used. Additionally, the effect of surface tension on the particle size distribution was evaluated with 1-liter of distilled water and with the same including the addition of 0.5% soap/water mixture. Results from this effort indicated that the plume formed from the instantaneous release in all conditions primarily included two distinct particle size distributions including 217-312µm and 0.53µm on average. Soapy water formed a higher concentration of smaller mist (0.53µm) than distilled water, potentially due to decreased surface tension with the added surfactant. Though results showed good correlation to certain particle size distributions it is encouraged to conduct additional tests like this with a wider range of liquids with different properties, which could affect the overall particle size distribution when released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Collaborative Research: Unravelling the Physics Associated with the Production of Extremely Dense Plasma States of Microscale (Final Report) Nanosecond-pulsed Discharges

The aim of this project is to study and establish the physical mechanisms that contribute to the formation of anomalously dense plasmas in high-pressure nanosecond-pulsed discharges. These discharges have a broad range of applications such as plasma-assisted combustion, plasma flow actuators, biomedical sterilization and exotic materials synthesis. The structure and formation of these discharges, producing high plasma densities of ~10 14 -10 15 cm -3 , are well-studied and understood. Fast-pulsed microscale high-pressure discharges can be driven to even higher densities of > 10 19 cm -3 , approaching warm dense matter conditions. The mechanisms that generate these plasmas have not been understood. Analysis of the warm dense matter state under laboratory conditions is an expensive and non-trivial endeavor. For instance, dense plasmas can be generated by electrical explosions of metal foils and wires. Plasmas generated after the explosion have a short lifetime and often present difficult conditions for diagnostics. Generation of dense plasmas was also achieved during high-voltage nanosecond pulsed discharges when the so-called explosive electron emission is obtained. Unfortunately, this process is very difficult to control for the studies of warm dense matter. In our recent study, we have shown that additional heating of plasma by lasers can further increase the density of plasma and even lead to the fully ionized state. This method, potentially, allows better control of the plasma parameters. In this work, we studied a second stage laser-heated micro-discharge using a self-consistent one-dimensional particle-in-cell Monte Carlo-collision (1D PIC-MCC) model coupled with Maxwell’s equations. We predicted the generation of a fully ionized plasma on the picosecond time scale. However, this model considered the plasma as an ideal gas despite the high pressure and the nearly fully ionized state. The ideal plasma model assumes that the dilute gas approximation is valid, where the inter-particle interactions are negligible. For charged particles this assumption holds as long as the shielded Coulomb potential assumption is valid. For very high plasma densities, this concept breaks down since the Debye sphere surrounding each charged particle no longer contains enough electrons to statistically provide the shielding of the single particle Coulomb interaction potential. At such densities, the plasma can no longer be described as ideal and non-ideal coupling effects need to be considered. In this report, we elucidate our recent work of developing a PIC-MCC model with improvements for non-ideal plasma conditions due to Coulomb coupling at high densities. In particular, we study the interaction of green light radiation and a dense microplasma, and explore the non-ideal plasma effects in this interaction. In this computational model, we implement the two most important non-ideal effects: ionization potential depression (IPD) and enhanced collision cross sections. Our primary goal is to study the physics associated with electromagnetic (EM) wave heating, also called the second-stage wave-heating, and establish the role of plasma non-ideality in this phenomenon. Our secondary goal is to improve the chemistry mechanism of the 1D PIC-MCC model by including a more detailed excited species collision treatment. At high pressures, stepwise ionization from excited species might play an important role in the ionization process. Previously, this ionization mechanism was neglected due to the excitation collision cross section of xenon being smaller than that of ionization. However, a preliminary study showed that the excited species density in the initial microplasma was an order of magnitude higher than the electron density. Therefore, my aim is to determine the significance of this additional ionization pathway to the plasma generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

The effect of hydrogen-bonding on flavin’s infrared absorption spectrum

Cluster and continuum solvation computational models are employed to model the effect of hydrogen bonding interactions on the vibrational modes of lumiflavin. Calculated spectra were compared to experimental Fourier-transform infrared (FTIR) spectra in the diagnostic 1450–1800 cm –1 range, where intense V C=C , V C=N , V C 2 =O , and V C 4 =O stretching modes of flavin’s isoalloxazine ring are found. Local mode analysis is used to describe the strength of hydrogen-bonding in cluster models. The computations indicate that V C=C and V C=N mode frequencies are relatively insensitive to intermolecular interactions while the V C 2 =O and V C 4 =O modes are sensitive to direct (and also indirect for V C 2 =O ) hydrogen-bonding interactions. Although flavin is neutral, basis sets without the diffuse functions provide incorrect relative frequencies and intensities. The 6-31+G* basis set is found to be adequate for this system, and there is limited benefit to considering larger basis sets. Calculated vibrational mode frequencies agree with experimentally determined frequencies in solution when cluster models with multiple water molecules are used. Accurate simulation of relative FTIR band intensities, on the other hand, requires a continuum (or possibly quantum mechanical/molecular mechanical) model that accounts for long-range electrostatic effects. Lastly, an experimental peak at ca. 1624 cm –1 that is typically assigned to the V C 2 =O vibrational stretching mode has a complicated shape that suggests multiple underlying contributions. Our calculations show that this band has contributions from both the C 6 –C 7 and C 2 = O stretching vibrations.

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

A Method to Extract Spatially Resolved Polycyclic Aromatic Hydrocarbon Emission from Spitzer Spectra: Application to M51

The mid-infrared spectrum contains rich diagnostics to probe the physical properties of galaxies, among which the pervasive emission features from polycyclic aromatic hydrocarbons (PAHs) offer promising means of estimating the star formation rate (SFR) relatively immune from dust extinction. This paper investigates the effectiveness of PAH emission as a SFR indicator on subkiloparsec scales by studying the Spitzer/IRS mapping-mode observations of the nearby grand-design spiral galaxy M51. We present a new approach of analyzing the spatial elements of the spectral data cube that simultaneously maximizes spatial resolution and spatial coverage, while yielding reliable measurements of the total, integrated 5–20 μm PAH emission. We devise a strategy of extracting robust PAH emission using spectra with only partial spectral coverage, complementing missing spectral regions with properly combined mid-infrared photometry. We find that in M51 the PAH emission correlates tightly with the extinction-corrected far-ultraviolet, near-ultraviolet, and Hα emission, from scales of ∼0.4 kpc close to the nucleus to 6 kpc out in the disk of the galaxy, indicating that PAH serves as an excellent tracer of SFR over a wide range of galactic environments. But regional differences exist. Close to the active nucleus of M51 the 6.2 μm feature is weaker, and the overall level of PAH emission is suppressed. The spiral arms and the central star-forming region of the galaxy emit stronger 7.7 and 8.6 μm PAH features than the inter-arm regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗