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DOE OSTI2026

Dual particle imaging using time-of-flight neutron classification

Fast-neutron imaging technology is well-suited for passive nuclear material monitoring, secondary inspection of flagged cargo, and wide-area search for lost neutron sources. However, imaging systems that use pulse shape discrimination for event classification require complex pulse waveform analysis. In this work, we evaluate time-of-flight (TOF) based particle classification as an alternative solution for fast-neutron imaging by classifying all events with a TOF above a maximum threshold as neutrons. We measured a Cf-252 source next to Cs-137 using a 12-bar organic-glass scintillator array. By varying the TOF thresholds for neutron identification, we demonstrate a clear trade-off between event yield and backprojection image fidelity, with stricter thresholds improving precision at the cost of statistics, TOF thresholded data generated an image that predicted the neutron source direction with 20% reduced mean central angle prediction error compared to a traditional pulse shape discrimination (PSD) method with comparable event count. Time-of-flight particle classification shows promise as an alternative to pulse shape discrimination systems for fast neutron imaging systems looking to minimize costs and size of electronics with comparable imaging quality. The sources used demonstrate that the method is effective in classifying measured neutrons in a measurement environment with 150 μCi Cs-137 and 1.6 × 10 6 n/s Cf-252 sources positioned at distances of 66 cm and 81 cm from the detector. Additionally, the method classifies low-energy neutron events that pulse shape discrimination removes, so a combination of both methods would result in a higher overall neutron event efficiency.

Heriot, William [Univ. of Michigan, Ann Arbor, MI ↗

DOE OSTI2026

Mechanistic Studies of an Iron-Catalyzed Intermolecular C–H Amination Reaction under Catalytic Conditions and Having a Large KIE

The conversion of C–H bonds into amines by nitrene insertion is an attractive transformation since it is both atom- and step-economical, and provides a direct route to functionalizing hydrocarbons. Using an iron catalyst [{( tBu pyrr) 2 pyr}Fe(OEt 2 )] (1-OEt 2 ) (( tBu pyrr) 2 pyr 2– = 3,5- t Bu 2 -bis(pyrrolyl)pyridine), we recently demonstrated the catalytic conversion of weak C–H bonds into secondary amines using aryl azides as the nitrene source [Zars, E.; Angew. Chem., Int. Ed. 2023, 62, e202311749]. Here, we describe detailed mechanistic studies of this intermolecular C–H amination reaction under catalytic conditions. We find by Variable Time Normalization Analysis (VTNA) that the conversion of xanthene (2-H 2 ) and 2,4,6-trimethyl-phenyl azide ( Me 3) catalyzed by 1-OEt 2 is an overall 3/2 order process, being 1 st order in 2-H 2 and half order in Me 3. A kinetic isotope effect study (KIE) using 2-d 2 results in a significant decrease in the rate (KIE = 61(15)), which clearly implicates the C–H insertion step as rate-determining. Furthermore, treatment of 1-OEt 2 with one equivalent of N 3 -2,6- i Pr 2 –C 6 H 3 yields the mixed-valence C–N coupled product [( tBu pyrr) 2 pyrFe-N═C(2,6 i Pr 2 –Ph)═N-(2,6 i Pr 2 –Ph))Fe tBu pyrrpyr(2-H-pyrr)] (5 iPr ). Quantum chemical calculations confirm the electronic structure of the mixed-valence dimer in 5 iPr and rationalize the Hammett correlation by a delicate balance in the dinuclearization of the catalytically active monomers. Calculations further indicate significant tunneling for the pivotal H atom abstraction by the iron-imidyl complex. Combining all these results allows us to propose a mechanism consisting of imido formation in equilibrium with a radical-coupled diiron system, followed by stepwise C–H insertion via a linear H atom abstraction transition state and subsequent radical rebound.

azides↗

DOE OSTI2023

Investigation of the Role of the Role of Nuclear Physics in Heavy Element Nucleosynthesis, through the Study of Key Reactions, and the Improvement of Theoretical Reaction Rates (Final Report)

Neutrino-driven winds in core-collapse supernovae have been identified as a possible site for the production of elements heavier than iron. Traditionally, these neutrino-driven winds have been proposed as the site of the main r-process. Recent simulations fail to reproduce the conditions required for the main r-process. while they remain a promising site for producing the lightest elements beyond iron, e.g., Sr, Y, and Zr through the νp process. The efficiency of the νp process depends on the hydrodynamical conditions, the electron fraction (which is related to the neutrino properties), and the nuclear reactions on many short-lived nuclei with limited (if at all) experimental information. The reaction rates on these nuclei are based on theoretical predictions using the Hauser-Feshbach model. Recent sensitivity studies have highlighted the importance of neutron-induced reactions on these nuclei along the νp process path. This work aimed to experimentally constrain reaction rates that are known to play a key role in the neutrino-p process nucleosynthesis. A secondary subsequently-added objective was to start the implementation of techniques that improve the description of nuclear properties in the Hauser-Feshbach model by extending the microscopic nuclear level density description offered via the shell model to high excitation energies without using experiment-based renormalizations. The main objective of this work was the experimental constraint of the 56 Ni(n,p) 56 Co reaction rate via a measurement of the inverse reaction 56 Co(p,n) 56 Ni at the National Superconducting Cyclotron Laboratory (NSCL) and later the Facility for Rare Isotope Beams (FRIB). This reaction is considered the key one for determining the yields possible by the neutrino-p process. A technique for this type of measurement in inverse kinematics at low energies did not exist before this work. The work also had two secondary objectives. First, to contribute to efforts to measure the same reaction in direct kinematics using a radioactive target at Los Alamos National Laboratory (LANL), and second, to advance work to implement shell-model-deduced microscopic level densities in Hauser-Feshbach calculations. The project has resulted in the development of the first technique to perform (p,n) cross-section measurements in relevant-for-astrophysics low energies in inverse kinematics using a magnetic spectrometer or separator, and neutron detectors for neutron tagging. It has also resulted in the precise measurement of the cross-section of the 40 Ar(p,n) 40 K reaction in a proof-of-principle experiment realized by using a beam-line quadrupole of the ReA3 accelerator of NSCL/FRIB. As part of this project the technique was successfully adapted to make use of the superior acceptance of the Separator for Capture Reactions (SECAR) at FRIB. In this project, the required experimental setup simulations and beam optics were developed and tested with the measurement of the 58 Fe(p,n) 58 Cu reaction cross-section. Additionally, this project contributed with simulation work to the development of a technique to measure (n,p) reactions with radioactive targets at LANL, and which resulted in the measurement of the key 56 Ni(n,p) 56 Co reaction cross-section at neutron energies above ≈1 MeV. Last, the project initiated work in the development of shell model based level densities using the moments method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Particle signal considerations for isotope ratio analysis with single particle multi-collector inductively coupled plasma mass spectrometry

Particle analysis has benefitted from the advent of single particle inductively coupled plasma-mass spectrometry (spICP-MS) due to its robustness, sensitivity, and high-throughput nature. Previous methods of spICP-MS have typically utilized quadrupole or time-of-flight mass analyzers and therefore employ electron multiplier-based detectors (such as secondary electron multipliers or microchannel plates). However, to obtain precise measurements on elemental or isotopic ratios within individual particles, multi-collector ICP-MS (MC-ICP-MS) can be used. Here, we investigate Ce isotope ratios, specifically 142 Ce/ 140 Ce, by spMC-ICP-MS using an all-Faraday cup collector array. Using 1 μm (diameter) cerium dioxide particles, integration times of the Faraday cup detectors were varied from 50–500 ms. The signal from the cerium isotopes in the particles was used to determine isotope ratios, which closely matched the expected natural isotopic abundances. Due to the signal decay response from the Faraday cups, the signal from particles lasts much longer than the expected 1–2 ms (up to 100 s of ms). To explore this effect on isotope ratio analysis, multiple ratio analysis methods were used to determine how to obtain optimal precision and accuracy. Relative differences were around 2% for methods that calculated isotope ratios from summing the total signal of an individual particle before calculating the ratio (rather than using every data point individually). It was found that summing all data points per particle, or integrating under the signal peak, yielded both accurate and precise isotope ratios within the particle population. Particles were also sampled off a solid substrate via microextraction, and isotope ratios were determined with relative differences of 0.13% to 9%. This demonstrates the ability to use spMC-ICP-MS to obtain isotope ratios on particles, with little to no relative difference in comparison to the expected ratio, even when operating Faraday detectors at fast 50 ms integration times.

Szakas, Sarah E. [Oak Ridge National Laboratory (O↗

NASA NTRS2000

Scattering/Transmission of Energetic H(sup +), He(sup +), and O(sup +) Through a Thin Composite Si/Lexan/C Foil

The need for a thin foil to serve both as an extreme ultraviolet (EUV) radiation attenuator and as a secondary electron generator for time-of-flight (TOF) instruments and energetic neutral atom (ENA) imagers has led us to test the scattering and transmission characteristics of a layered foil of nominal aerial thicknesses of 5 microns/sq cm Si, 4 microns/sq.cm Lexan ((C16)H(14)O3), and 1 micron/sq.cm C. We report the scattering and transmission results of subjecting this foil to H(sup +), He(sup +), and O(sup +) beams of energy less than 120 keV. The scattering of these particles, defined by the half-angular-width at half-maximum (HWHM), decreases with increasing energy and is found to be 10 deg for 10 keV H(sup +), 22 keV for He(sup +), and 100 keV for O(sup +). The 50% transmission threshold for these particles was found to be 3.9 keV for H(sup +), 8.6 keV for He(sup +), and 49.5 keV for O(sup +). Additionally, ion transmission shows evidence of resonance scattering from a rectangular potential independent of incident ion mass. Particularly evident is a local transmission minimum at 70 keV possessing a Gaussian-width of 20 keV. For incident energies below 50 keV, computer simulations of H+-foil interactions using SRIM96 agree well with the H(sup +) data, while yielding less scattering and higher transmission than indicated by the O(sup +) data.

Adrian, M. L.↗

NASA NTRS1996

Sputtering Erosion in Ion and Plasma Thrusters

Low energy sputtering of molybdenum, tantalum and boron nitride with xenon ions are being studied using secondary neutral and secondary ion mass spectrometry (SNMS/SIMS). An ultrahigh vacuum chamber was used to conduct the experiment at a base pressure of 1x10(exp -9) torr. The primary ion beam is generated by an ion gun which is capable of delivering ion currents in the range of 20 to 500 nA. The ion beam can be focused to a spot size of approximately 1 mm in diameter. The mass spectrometer is positioned 10 mm from the target and 90 deg to the primary ion beam direction. SNMS and SIMS spectra were collected at various incident angles and different ion energies. For boron nitride sputtering, the target was flooded with an electron beam to neutralize the charge buildup on the surface. In the SNMS mode, sputtering of Mo and Ta can be detected at an ion energy as low as 100 eV whereas in boron nitride the same was observed up to an energy of 300 eV. However, in the positive-SIMS mode, the sputtering of Mo was observed at 10 eV incident ion energy. The SIMS spectra obtained for boron nitride clearly identifies the two isotopes of boron as well as cluster ions such as B2(sup +) and molecular ions such as BN(sup +). From the angle versus yields measurements, it was found that the maximum SNMS yield shifts towards lower incident angles at low ion energies for all three samples.

Ray, Pradosh K.↗

DOE OSTI2021

Chemical Recycling of Mixed Plastics in Electronic Waste Using Solvent-Based Processing

Currently, less than 20% of electronic waste (E-waste) produced in the U.S. is recycled. To improve the recycling rate of E-waste, the study aimed to: (1) identify the major plastics found within electronic shredder residue (ESR), (2) design solvents and processing conditions capable of separating out 90% of the plastic in ESR, and (3) estimate the energy efficiency of the solvent-based process developed. Preliminary screening showed 25 wt.% of the ESR was composed of plastics, with two polymers dominating the sorted plastic fraction—polystyrene (PS, 40 wt.%) and acrylonitrile butadiene styrene (ABS, 25 wt.%). Subsequently, solvents and anti-solvents were screened using Hansen Solubility Parameter Theory for PS, ABS, and ESR dissolution. The pre-screening results showed dichloromethane (DCM) and tetrahydrofuran (THF) as the most effective solvents for PS and ABS, with methanol (MeOH) and ethylene glycol (EG) as the most effective anti-solvents. By optimizing the dissolution time and the solvents used, the highest polymer dissolution yield (99 wt.%) was achieved using DCM for 48 h. Both MeOH and EG precipitated 71 wt.% of the polymer fraction of ESR. EG removed more phosphorus containing flame retardants (94 wt.%) than MeOH (69 wt.%). Energy analysis indicated that the solvent-based processes could save 25–60% of the embodied energy for PS and ABS. Characterization showed that the solvent-based processing could preserve the high molecular weight fraction of the polymers while removing flame retardants at the same time. The results from this study prove the potential of solvent-based processing to produce secondary plastic materials from E-waste for cross-industry reuse.

Anderson, Lester↗

DOE OSTI2024

Laser powder bed fusion of oxide dispersion-strengthened IN718 alloys: A complementary study on microstructure and mechanical properties

In this study, two new grades of oxide dispersion strengthened (ODS) Inconel 718 (IN718) alloys were designed by the thermochemical CALPHAD method and produced by laser powder bed fusion (LPBF) technique. Alloys designated as IN718-YF and IN718-YFH, that consist Y 2 O 3 –FeO and Y 2 O 3 –FeO–Hf, respectively, were fabricated with >99.9 % densification using optimized process parameters. CALPHAD calculations were highly consistent with experimental findings, highlighting the formation of Al-containing Y–Ti–O and Y–Hf–O nano-oxides in both alloy types. Texture analyzes revealed no significant texture development in as-built (AB) or heat-treated (HT) alloys. Heat treatment was applied at 1050 °C for 1 h to enhance nano-oxide density. Further, the nano-oxide number density remained similar in IN718-YF while it decreased in IN718-YFH alloy as a result of carbide formation after the heat treatment. Besides, formation of secondary γ' particles was observed in the IN718-YFH/HT alloy. Even though the yield strengths of IN718-YF and IN718-YFH alloys in both AB and HT conditions were similar, the ductility of IN718-YFH was ~50 % less in almost all conditions compared to the ductility of IN718-YF. This has been shown to be as a result of irregular shaped micron-sized Y-Hf-O oxides, martensite formation in AB condition, increased amount of carbides and existence of secondary γ' particles in HT condition in IN718-YFH. High density of stacking faults (SF) forming at the interface of the nano-oxides have been detected in IN718-YF alloys. Besides dislocation/nanoparticle interactions, SFs which are responsible for the delocalization of the deformation improve the ductility of IN718-YF alloys. Overall, high temperature mechanical tests exhibit that both alloys have higher strength with improved ductility compared to the standard IN718 alloys, indicating the contribution of the nano-oxides.

36 MATERIALS SCIENCE↗

NASA NTRS1998

Soot and Sulfuric Acid from Aircraft: Is There Enough to Cause Detrimental Environmental E-kCTSs?

Aerosol from aircraft can affect the environment in three ways: First, soot aerosol has been implicated to cause Icing-tern ozone depletion at mid-latitudes in the lower stratosphere at a rate of approx. 5% per decade. This effect is in addition and unrelated to the polar ozone holes which are strongly influenced by heterogeneous chemistry on polar stratospheric clouds. Second, the most obvious effect of jet aircraft is the formation of visible contrails in the upper troposphere. The Salt Lake City region experienced an 8% increase in cirrus cloud cover over a 15-year period which covariates with an increase in regional commercial air traffic. If soot particles act as freezing nuclei to cause contrail formation heterogeneously, they would be linked to a secondary effect to cloud modification that very likely is climatologically important. Third, a buildup of soot aerosol could reduce the single scatter albedo of stratospheric aerosol from 0.993+0.004 to 0.98, a critical value that has been postulated to separate stratospheric cooling from warming. Thus arises an important question: Do aircraft emit sufficient amounts of soot to have detrimental effects and warrant emission controls? During the 1996 SUCCESS field campaign, we sampled aerosols in the exhaust wake of a Boeing 757 aircraft and determined emission indices for sulfuric acid (EI(sub H2SO4) = 9.0E-2 and 5.0E-1 g/kg (sub FUEL) for 75 and 675 ppm fuel-sulfur, respectively) and soot aerosol (2.2E-3 less than EI(sub SOOT) = l.lE-2 g/kg (sub FUEL)). The soot particle analysis accounted for their fractal nature, determined electron-microscopically, which enhanced the surface area by a factor of 26 and the volume 11-fold over equivalent-volume spheres. The corresponding fuel-sulfur to H2SO4 conversion efficiency was 10% (for 675 ppmm fuel-S) and 37% (for 75 ppmm fuel-S). Applying the H2SO4 emission index to the 1990 fuel use by the worlds commercial fleets of 1.3E11 kg, a conversion efficiency of 30% of 500 ppmm fuel-S would have led to an annual contribution to the atmospheric sulfur budget by aircraft of 2.E7 kg H2SO4. This is about one part in 1.E4 of anthropogenic sulfate from other sources. The soot emission index given above yielded a 1990 injection of soot aerosol by aircraft of 1.E6 kg. Thus, soot amounts to only five percent of the aerosol generated by aircraft. Its reactivity with ozone would have to be 20 times that of sulfuric acid particles to make it chemically significant. Nevertheless, the findings, of stratospheric soot loadings commensurate with aircraft fuel consumption, based on the emission index given above and the assumption of stratospheric residence times of the order of one year implicate aircraft as stratospheric polluters. A trend similar to soot of H2SO4 aerosol loading could not be deciphered, neither from in situ measurements nor SAGE II satellite extinction, against the "noise" due to volcanic eruptions. Observation of soot particles at 20 km altitude which, if emitted by aircraft were generated at 10-12 km altitude, suggests a displacement of those particles against gravity. Because eddy mixing is virtually absent in the lower stratosphere and isentropic mixing explains lofting to only about 15 km, radiometric forces acting on morphologically and chemically asymmetric soot particles must be considered a possibility. The consequence could be an extended residence time of soot against that of sulfuric acid aerosol that would lower the single scatter albedo with time.

Pueschel, R. F.↗

DOE OSTI2023

Quantitative Measurement of Positive and Negative Ion Species Ejected from a Li–O–H Surface by Hydrogen and Noble Gas Ion Irradiation

We report sputtering yields of Li + , H - , O - , and OH x - ion species from an Li–O–H surface for H, D, He, Ne, and Ar ion irradiation at 45° incidence in the energy range of 30–2000 eV. A Li film was deposited on a stainless steel target using Li evaporators in the LTX-β vessel, using the LTX-β Sample Exposure Probe (SEP), which includes an ultrahigh vacuum suitcase for transferring targets without significant contamination from air exposure. The SEP was used to transfer the Li-coated target from LTX-β to a separate Sample Exposure Station (SES) to perform ion exposure measurements. The SEP was also used for characterization of the Li-coated target utilizing X-ray photoelectron spectroscopy in a different chamber, showing that the lithium film surface was oxidized. Ion exposures were performed using an electron cyclotron resonance plasma source in the SES. Sputtered/ejected species were sampled by a quadrupole mass spectrometer with capabilities for detecting positive and negative ions, and an energy filter for determining the mean kinetic energy of the ejected ion species. All ion irradiations caused Li + ions to be ejected, while causing impurity ions such as H + , H - , O - and OH - to be ejected. Measured ion energies of Li + ions from a Li–O–H surface suggested that the typical sheath potential on the divertor surface can trap sputtered Li + ions, which were previously reported as ~ 60% of total sputtered Li species from Li targets (Allain and Ruzic in Nucl Fusion 42:202, 2002). Hence, our results for the sputtering yields of ejected ion species and their associated ion energies from a Li–O–H surface indicates that lithium sputtering is suppressed and impurity removal is enhanced due to the sheath potential at the divertor surface for fusion reactor applications.

Plasma-material interaction↗

NASA NTRS2011

Spatially Resolved, In Situ Carbon Isotope Analysis of Archean Organic Matter

Spatiotemporal variability in the carbon isotope composition of sedimentary organic matter (OM) preserves information about the evolution of the biosphere and of the exogenic carbon cycle as a whole. Primary compositions, and imprints of the post-depositional processes that obscure them, exist at the scale of individual sedimentary grains (mm to micron). Secondary ion mass spectrometry (SIMS) (1) enables analysis at these scales and in petrographic context, (2) permits morphological and compositional characterization of the analyte and associated minerals prior to isotopic analysis, and (3) reveals patterns of variability homogenized by bulk techniques. Here we present new methods for in situ organic carbon isotope analysis with sub-permil precision and spatial resolution to 1 micron using SIMS, as well as new data acquired from a suite of Archean rocks. Three analytical protocols were developed for the CAMECA ims1280 at WiscSIMS to analyze domains of varying size and carbon concentration. Average reproducibility (at 2SD) using a 6 micron spot size with two Faraday cup detectors was 0.4 %, and 0.8 % for analyses using 1 micron and 3 micron spot sizes with a Faraday cup (for C-12) and an electron multiplier (for C-13). Eight coals, two ambers, a shungite, and a graphite were evaluated for micron-scale isotopic heterogeneity, and LCNN anthracite (delta C-13 = -23.56 +/- 0.1 %, 2SD) was chosen as the working standard. Correlation between instrumental bias and H/C was observed and calibrated for each analytical session using organic materials with H/C between 0.1 and 1.5 (atomic), allowing a correction based upon a C-13H/C-13 measurement included in every analysis. Matrix effects of variable C/SiO2 were evaluated by measuring mm to sub-micron graphite domains in quartzite from Bogala mine, Sri Lanka. Apparent instrumental bias and C-12 count rate are correlated in this case, but this may be related to a crystal orientation effect in graphite. Analyses of amorphous Archean OM suggest that instrumental bias is consistent for 12C count rates as low as 10% relative to anthracite. Samples from the ABDP-9 (n=3; Mount McRae Shale, approximately 2.5 Ga), RHDH2a (n=2; Carrawine Dolomite and Jeerinah Fm, approximately 2.6 Ga), WRL1 (n=3; Wittenoom Fm, Marra Mamba Iron Formation, and Jeerinah Fm, approximately 2.6 Ga), and SV1 (n=1; Tumbiana Fm, approximately 2.7 Ga) drill cores, each previously analyzed for bulk organic carbon isotope composition, yielded 100 new, in situ data from Neoarchean sedimentary OM. In these samples, delta C-13 varies between -53.1 and -28.3 % and offsets between in situ and bulk compositions range from -8.3 to 18.8%. In some cases, isotopic composition and mode of occurrence (e.g. morphology and mineral associations) are statistically correlated, enabling the identification of distinct reservoirs of OM. Our results support previous evidence for gradients of oxidation with depth in Neoarchean environments driven by photosynthesis and methane metabolism. The relevance of these findings to questions of bio- and syngenicity as well as the alteration history of previously reported Archean OM will be discussed.

Williford, Kenneth H.↗

DOE OSTI2024

Assessment of the Impact of Realistic Sensor Physics and the Integration of Ex-Core Sensors on Reactor Power Synthesis

In the work documented in this report, a weighting function–based core power synthesis method was applied to multiple Monte Carlo N-Particle (MCNP) reactor models, which are informed based on simulated self-powered neutron detector (SPND) responses. The weighting function method used has been coined the point-based iterative (PBI) method. The goal of this application is to assess the impact of considering realistic sensor physics in the generation of the simulated SPND outputs as well as to consider how the synthesis is impacted based on the inclusion of ex-core detectors in the model. The NuScale small modular reactor (SMR) and Westinghouse AP1000 pressurized water reactor (PWR) are the models that served as the testbeds for the assessment of realistic sensor physics; this was achieved by using Geant4 SPND models in comparison with analytical models, such that the effect of electron transport in realistic SPND geometries in the Geant4 model can be understood in terms of synthesis error and convergence time. The comparison was considered for fuel burnup–induced perturbations, for a range of sensor string densities and synthesized power distribution axial fidelities. The Texas A&M Testing, Research, Isotopes, General Atomics Reactor (TAMU TRIGA) reactor MCNP model was used to assess the impact of ex-core sensors; this was done by performing synthesis with and without the ex-core detectors and by quantifying the synthesis error and number of iterations associated with Gaussian-type perturbations in many locations in the core. The TAMU TRIGA model was particularly pertinent for this study because of the interest in future experimental tests with SPNDs in this reactor, as well as the ease of modifying the MCNP model to include ex-core detectors with heterogeneously described response functions. Results from the comparison between the Geant4 and analytical SPND models indicate that similar average and maximum synthesis errors were obtained for burnup-induced perturbations in both the NuScale SMR and the AP1000. This was true for a range of sensor string densities and axial fidelities. However, there were marked differences between both the Geant4 and analytically informed models in terms of the iterations required to converge on the synthesized power distribution. Namely, the Geant4-informed models tended to lead to fewer iterations, except for a few sensor–core configurations that had particularly numerous iterations. Results from the ex-core sensor assessment with the TAMU TRIGA model indicate that the inclusion of ex-core sensors drastically reduces the synthesis error of Gaussian-type perturbations close to the edge of the core, and it slightly reduces synthesis errors for perturbations closer to the center of the core. This was achieved with a minimal increase in computational cost—that is, the number of iterations required for convergence. The errors were identified to be in the same location as the perturbation in the core, indicating that the methodology remains robust for unperturbed regions of the core. A secondary result from this study with the TAMU TRIGA was yielded by analysis of the neutron flux levels in the in-core and ex-core sensor locations of the core; these flux levels indicate that SPNDs could be used as both in-core and ex-core sensors, so long as the emitter material is sensitive to thermal neutrons. The results from these studies provide a quantitative understanding of the importance of considering realistic sensor physics and including ex-core sensors to perform accurate and timely power distribution synthesis of a reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2005

Series-Connected Buck Boost Regulators

A series-connected buck boost regulator (SCBBR) is an electronic circuit that bucks a power-supply voltage to a lower regulated value or boosts it to a higher regulated value. The concept of the SCBBR is a generalization of the concept of the SCBR, which was reported in "Series-Connected Boost Regulators" (LEW-15918), NASA Tech Briefs, Vol. 23, No. 7 (July 1997), page 42. Relative to prior DC-voltage-regulator concepts, the SCBBR concept can yield significant reductions in weight and increases in power-conversion efficiency in many applications in which input/output voltage ratios are relatively small and isolation is not required, as solar-array regulation or battery charging with DC-bus regulation. Usually, a DC voltage regulator is designed to include a DC-to-DC converter to reduce its power loss, size, and weight. Advances in components, increases in operating frequencies, and improved circuit topologies have led to continual increases in efficiency and/or decreases in the sizes and weights of DC voltage regulators. The primary source of inefficiency in the DC-to-DC converter portion of a voltage regulator is the conduction loss and, especially at high frequencies, the switching loss. Although improved components and topology can reduce the switching loss, the reduction is limited by the fact that the converter generally switches all the power being regulated. Like the SCBR concept, the SCBBR concept involves a circuit configuration in which only a fraction of the power is switched, so that the switching loss is reduced by an amount that is largely independent of the specific components and circuit topology used. In an SCBBR, the amount of power switched by the DC-to-DC converter is only the amount needed to make up the difference between the input and output bus voltage. The remaining majority of the power passes through the converter without being switched. The weight and power loss of a DC-to-DC converter are determined primarily by the amount of power processed. In the SCBBR, the unswitched majority of the power is passed through with very little power loss, and little if any increase in the sizes of the converter components is needed to enable the components to handle the unswitched power. As a result, the power-conversion efficiency of the regulator can be very high, as shown in the example of Figure 1. A basic SCBBR includes a DC-to-DC converter (see Figure 2). The switches and primary winding of a transformer in the converter is connected across the input bus, while the secondary winding and switches are connected in series with the output bus, so that the output voltage is the sum of the input voltage and the secondary voltage of the converter. In the breadboard SCBBR, the input voltage applied to the primary winding is switched by use of metal oxide/semiconductor field-effect transistors (MOSFETs) in a full bridge circuit; the secondary winding is center-tapped, with two MOSFET switches and diode rectifiers connected in opposed series in each leg. The sets of opposed switches and rectifiers are what enable operation in either a boost or a buck mode. In the boost mode, input voltage and current, and the output voltage and current are all positive; that is, the secondary voltage is added to the input voltage and the net output voltage can be regulated at a value equal or greater than the input voltage. In the buck mode, input voltage is still positive and the current still flows in the same direction in the secondary, but the switches are controlled such that some power flows from the secondary to the primary. The voltage across the secondary and the current into the primary are reversed. The result is that the output voltage is lower than the input voltage, and some power is recirculated from the converter secondary back to the input. Quantitatively, the advantage of an SCBBR is a direct function of the regulation range required. If, for example, a regulation range of 20 percent is required for a 500-W supply, th it suffices to design the DC-to-DC converter in the SCBBR for a power rating of only 100 W. The switching loss and size are much smaller than those of a conventional regulator that must be rated for switching of all 500 W. The reduction in size and the increase in efficiency are not directly proportional to switched-power ratio of 5:1 because the additional switches contribute some conduction loss and the input and output filters must be larger than those typically required for a 100-W converter. Nevertheless, the power loss and the size can be much smaller than those of a 500-W converter.

Birchenough, Arthur G.↗

DOE OSTI2022

Ch3MS-RF: a random forest model for chemical characterization and improved quantification of unidentified atmospheric organics detected by chromatography–mass spectrometry techniques

Abstract. The chemical composition of ambient organic aerosols plays a critical role in driving their climate and health-relevant properties and holds important clues to the sources and formation mechanisms of secondary aerosol material. In most ambient atmospheric environments, this composition remains incompletely characterized, with the number of identifiable species consistently outnumbered by those that have no mass spectral matches in the literature or the National Institute of Standards and Technology/National Institutes of Health/Environmental Protection Agency (NIST/NIH/EPA) mass spectral databases, making them nearly impossible to definitively identify. This creates significant challenges in utilizing the full analytical capabilities of techniques which separate and generate spectra for complex environmental samples. In this work, we develop the use of machine learning techniques to quantify and characterize novel, or unidentifiable, organic material. This work introduces Ch3MS-RF (Chemical Characterization by Chromatography–Mass Spectrometry Random Forest Modeling), an open-source, R-based software tool, for efficient machine-learning-enabled characterization of compounds separated in chromatography–mass spectrometry applications but not identifiable by comparison to mass spectral databases. A random forest model is trained and tested on a known 130 component representative external standard to predict the response factors of novel environmental organics based on position in volatility–polarity space and mass spectrum, enabling the reproducible, efficient, and optimized quantification of novel environmental species. Quantification accuracy on a reserved 20 % test set randomly split from the external standard compound list indicates that random forest modeling significantly outperforms the commonly used methods in both precision and accuracy, with a median response factor percent error of −2 %, for modeled response factors, compared to > 15 %, for typically used proxy assignment-based methods. Chemical properties modeling, evaluated on the same reserved 20 % test set and an extrapolation set of species identified in ambient organic aerosol samples collected in the Amazon rainforest, also demonstrate robust performance. Extrapolation set property prediction mean absolute errors for carbon number, oxygen to carbon ratio (O : C), average carbon oxidation state (OSc‾), and vapor pressure are 1.8, 0.15, 0.25, and 1.0 (log(atm)), respectively. Extrapolation set out-of-sample R2 for all properties modeled are above 0.75, with the exception of vapor pressure. While predictive performance for vapor pressure is less robust compared to the other chemical properties modeled, random-forest-based modeling was significantly more accurate than other commonly used methods of vapor pressure prediction, decreasing the mean vapor pressure prediction error to 0.24 (log(atm)) from 0.55 (log(atm)) (chromatography-based vapor pressure prediction) and 1.2 (log(atm)) (chemical formula-based vapor pressure prediction). The random forest model significantly advances an untargeted analysis of the full scope of chemical speciation yielded by two-dimensional gas chromatography (GCxGC-MS) techniques and can be applied to gas chromatography coupled with electron ionization mass spectrometry (GC-MS) as well. It enables the accurate estimation of key chemical properties commonly utilized in the atmospheric chemistry community, which may be used to more efficiently identify important tracers for further individual analysis and to characterize compound populations uniquely formed under specific ambient conditions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2015

Hardware in the Loop Testing of an Iodine-Fed Hall Thruster

CUBESATS are relatively new spacecraft platforms that are typically deployed from a launch vehicle as a secondary payload,1 providing low-cost access to space for a wide range of end-users. These satellites are comprised of building blocks having dimensions of 10x10x10 cm cu and a mass of 1.33 kg (a 1-U size). While providing low-cost access to space, a major operational limitation is the lack of a propulsion system that can fit within a CubeSat and is capable of executing high delta v maneuvers. This makes it difficult to use CubeSats on missions requiring certain types of maneuvers (i.e. formation flying, spacecraft rendezvous). Recently, work has been performed investigating the use of iodine as a propellant for Hall-effect thrusters (HETs) 2 that could subsequently be used to provide a high specific impulse path to CubeSat propulsion. Iodine stores as a dense solid at very low pressures, making it acceptable as a propellant on a secondary payload. It has exceptionally high ρIsp (density times specific impulse), making it an enabling technology for small satellite near-term applications and providing the potential for systems-level advantages over mid-term high power electric propulsion options. Iodine flow can also be thermally regulated, subliming at relatively low temperature ( less than100 C) to yield I2 vapor at or below 50 torr. At low power, the measured performance of an iodine-fed HET is very similar to that of a state-of-the-art xenon-fed thruster. Just as importantly, the current-voltage discharge characteristics of low power iodine-fed and xenon-fed thrusters are remarkably similar, potentially reducing development and qualifications costs by making it possible to use an already-qualified xenon-HET PPU in an iodine-fed system. Finally, a cold surface can be installed in a vacuum test chamber on which expended iodine propellant can deposit. In addition, the temperature doesn't have to be extremely cold to maintain a low vapor pressure in the vacuum chamber (it is under 10(exp -6) torr at -75 C), making it possible to 'cryopump' the propellant with lower-cost recirculating refrigerant-based systems as opposed to using liquid nitrogen or low temperature gaseous helium cryopanels. In the present paper, we describe testing performed using an iodine-fed 200 W Hall thruster mounted to a thrust stand and operated in conjunction with MSFCs Small Projects Rapid Integration and Test Environment (SPRITE) Portable Hardware In the Loop (PHIL) hardware. This work is performed in support of the iodine satellite (iSAT) project, which aims to fly a 200-W iodine-fed thruster on a 12-U CubeSat. The SPRITE PHIL hardware allows a given vehicle to do a checkout of its avionics algorithm by allowing it to monitor and feed data to simulated sensors and effectors in a digital environment. These data are then used to determine the attitude of the vehicle and a separate computer is used to interpret the data set and visualize it using a 3D graphical interface. The PHIL hardware allows the testing of the vehicles bus by providing 'real' hardware interfaces (in the case of this test a real RS422 bus) and specific components can be modeled to show their interactions with the avionics algorithm (e.g. a thruster model). For the iSAT project the PHIL is used to visualize the operating cycle of the thruster and the subsequent effect this thrusting has on the attitude of the satellite over a given period of time. The test is controlled using software running on an Andrews Space Cortex 160 flight computer. This computer is the current baseline for a full iSAT mission. While the test could be conducted with a lab computer and software, the team chose to exercise the propulsion system with a representative CubeSat-class computer. For purposes of this test, the "flight" software monitored the propulsion and PPU systems, controlled operation of the thruster, and provided thruster state data to the PHIL simulation. Commands to operate the thruster were initiated from an operator's workstation outside the vacuum chamber and passed through the Cortex 160 to exercise portions of the flight avionics. Two custom-designed pieces of electronics hardware have been designed to operate the propellant feed system. One piece of hardware is an auxiliary board that controls a latch valve, proportional flow control valves (PFCVs) and valve heaters as well as measuring pressures, temperatures and PFCV feedback voltage. An onboard FPGA provides a serial link for issuing commands and manages all lower level input-output functions. The other piece of hardware is a power distribution board, which accepts a standard bus voltage input and converts this voltage into all the different current-voltage types required to operate the auxiliary board. These electronics boards are located in the vacuum chamber near the thruster, exposing this hardware to both the vacuum and plasma environments they would encounter during a mission, with these components communicating to the flight computer through an RS-422 interface. The auxiliary board FPGA provides a 28V MOSFET switch circuit with a 20ms pulse to open or close the iodine propellant feed system latch valve. The FPGA provides a pulse width modulation (PWM) signal to a DC/DC boost converter to produce the 12-120V needed for control of the proportional flow control valve. There are eight MOSFET-switched heating circuits in the system. Heaters are 28V and located in the latch valve, PFCV, propellant tank and propellant feed lines. Both the latch valve and PFCV have thermistors built into them for temperature monitoring. There are also seven resistance temperature device (RTD) circuits on the auxiliary board that can be used to measure the propellant tank and feedline temperatures. The signals are conditioned and sent to an analog to digital converter (ADC), which is directly commanded and controlled by the FPGA.

Polzin, Kurt A.↗