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DOE OSTI2013

Incorporation of Fines and Noble Metals into HLW Borosilicate Glass: Industrial Responses to a Challenging Issue - 13056

During the early stages of spent fuel reprocessing, the fuel rods are cut and dissolved to separate the solid metallic parts of the rods (cladding and end pieces) from the radioactive nitric acid solution containing uranium, plutonium, minor actinides and fission products (FP). This solution contains small, solid particles produced during the shearing process. These small particles, known as 'fines', are then separated from the liquid by centrifugation. At the La Hague plant in France, the fines solution is transferred to the vitrification facilities to be incorporated into borosilicate glass along with the highly radioactive FP solution. These fines are also composed of Zr, Mo and other noble metals (i.e. Ru, Pd, Rh, etc.) that are added before vitrification to the the FP solution that already contained noble metals. As noble metals has the potential to modify the glass properties (including viscosity, electrical conductivity, etc.) and to be affected by sedimentation inside the melter, their behavior in borosilicate glass has been studied in depth over the years by the AREVA and CEA teams which are now working together in the Joint Vitrification Laboratory (LCV). At La Hague, the R7 vitrification facility started operation in 1989 using induction-heated metallic melter technology and was quickly followed by the T7 vitrification facility in 1992. Incorporating the fines into glass has been a challenge since operation began, and has given rise to several R and D studies resulting in a number of technological enhancements to improve the mixing capability of the melters (multiple bubbling technology and mechanical stirring in the mid-90's). Nowadays, the incorporation of fines into R7T7 glass is well understood and process adaptations are deployed in the La Hague facilities to increase the operating flexibility of the melters. The paper will briefly describe the fines production mechanisms, give details of the resulting fines characteristics, explain how the metallic particles can influence the glass properties and challenge vitrification technologies and finally, give a rundown of the R and D efforts which have produced innovative solutions contributing to the operational excellence of AREVA's vitrification facilities in the La Hague reprocessing plant. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Exploratory Ice Nucleation Measurements at Oliktok Field Campaign Report

Ice nucleating particles (INPs)—such as mineral dust and bacteria (1)—are a crucial source of seeds for cloud ice crystal formation, and can subsequently impact cloud radiative properties, lifetime, and precipitation formation processes (2-4). The presence of such particles in the atmosphere can be rare, but large concentrations are not required to have substantial impacts on cloud microphysics (3). However, knowledge of INPs, particularly in the Arctic, is limited due to the dearth of measurements in time and space. It is especially important to evaluate the sources and efficiency of INPs in the Arctic due to the role mixed-phase clouds play in facilitating the surface energy budget and thus energy reaching the sea ice and snow surfaces (4, 5). The purpose of this campaign, called INPOP (Ice Nucleating Particles at Oliktok Point), is to address the issue of limited information of Arctic INPs by providing time- and size-resolved INP concentrations over the course of a 3-month springtime campaign. This period is subject to Arctic haze, whereby pollutants from mid-latitudes are frequently transported to the Arctic and influence the relatively clean Arctic atmosphere (6-9). One unique aspect of this study is that the measurements were conducted at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility third ARM Mobile Facility (AMF3) in Oliktok Point, North Slope of Alaska (NSA), which is located in the northwest edge of the Prudhoe Bay oilfield. Typically, oil and natural gas extraction emissions are not thought to serve as a significant source of INPs, since naturally produced primary aerosols are the most efficient and abundant INPs (e.g., 1). However, the goal of INPOP was to evaluate INPs in the context of supporting aerosol and meteorological observations to assess: (1) if local industrial activities due to the oilfield operations can serve as a source of INPs (e.g., such as road dust from routine vehicular operations) and (2) if other regional or long-range transported sources impact a polluted Arctic location by introducing higher concentrations of more efficient INPs (e.g., transport of primary biological aerosol particles (PBAPs) from open ocean water or Arctic haze INPs). Unlike other Arctic coastal locations in the spring, Oliktok Point has a distinct combination of aerosol sources including long-range transported haze, regional/local marine emissions, and the local oilfield activities. Ground-based, immersion-mode, ice nucleation measurements were conducted on samples collected at the AMF3 in Oliktok Point from 1 March to 31 May, 2017. Samples were collected using a Davis Rotating-drum Unit for Monitoring (DRUM; DRUMAir, LLC) cascading impactor in 4 stages (i.e., size bins). Instrument information on the model used, the DA400, can be found at the DRUMAir website (http://www.drumair.com/). Stages A, B, C, and D, had particle size cuts at 2.96, 1.21, 0.34, and 0.15 μm particle diameter. Strips of sample substrate (PFA, perfluoroalkoxy; McMaster) were adhered to each disc in each stage and coated with petrolatum to enable particles to stick on impact. The discs move slowly over time, such that aerosol loading is streaked onto the PFA. Every 24 hours, a blank spot is created on the PFA to separate daily samples. The pump typically pulled 25 lpm at the inlet with all the discs in place in each stage. Daily samples were collected for each of the four stages, equaling 36,000 total L of air per sample. Discs rotated for approximately 24 days before the sampling per strip was complete and a new disc was installed by the ARM operators. Discs were stored frozen after collection until the end of the study.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Photometric decomposition of mergers in disk galaxies

Several observational studies and numerical simulations suggest that mergers must contribute to the evolution of galaxies; however, the role that they play is not yet fully understood. In this paper we study a sample of 52 double nucleus disk galaxies that are considered as candidates for a minor merger event. The luminosity of each of the nuclei and their relative separation are derived from a multi-component photometric fit of the galaxies in the Sloan Digital Sky Survey optical images. We find that the nuclei in most of the sources have projected separations ≤4 kpc. The ratio of nuclear luminosities indicates that most of the systems are likely in the coalescence stage of a major merger. This is supported by the existence of a single galaxy disk in 65% of the systems studied and the finding of a correlation between nuclear luminosity and host luminosity for the single-disk systems: those sources fitted with as single disk are in a more evolved stage of the merger and present an enhancement of the nuclear luminosity compared to the double-disk systems, as expected from simulations of galaxy mergers. Finally, we identify a sample of 19 double nucleus disk galaxies in which the two nuclei are physically separated by ≤1 kpc and constitute thus a sample of sub-kpc binary active galactic nucleus candidates.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Requirements on the gain calibration for LiteBIRD polarisation data with blind component separation

The detection of primordial B modes of the cosmic microwave background (CMB) could provide information about the early stages of the Universe's evolution. The faintness of this signal requires exquisite calibration accuracy and control of instrumental systematic effects which otherwise could bias the measurements. In this work, we study the impact of an imperfect relative polarisation gain calibration on the recovered value of the tensor-to-scalar ratio r for the LiteBIRD experiment, through the application of the blind Needlet Internal Linear Combination (NILC) foreground-cleaning method. We derive requirements on the relative calibration accuracy of the overall polarisation gain (Δg ν ) for each LiteBIRD frequency channel. Our results show that minimum variance techniques, as NILC, are less sensitive to systematic gain calibration uncertainties compared to a parametric approach, if the latter is not equipped with a proper modelling of these instrumental effects. In this study, the most stringent requirements are found in the channels where the CMB signal is relatively brighter, with the tightest constraints at 166 GHz (Δg ν ≈ 0.16%). This differs from the outcome of an analogous analysis performed with a parametric method, where the tightest requirements are obtained for the foreground-dominated channels. Gain calibration uncertainties, corresponding to the derived requirements, are then simultaneously propagated into all frequency channels. By doing so, we find that the overall impact on estimated r is lower than the total gain systematic budget for LiteBIRD approximately by a factor 5, due to the correlations of the impacts of gain calibration uncertainties in different frequency channels. In order to decouple the systematic effect from the specific choice of the model, we derive the requirements assuming constant spectral parameters for the foreground emission. To assess the robustness of the obtained results against more realistic scenarios, we repeat the analysis assuming sky models of intermediate and high complexity. In these further cases, we adopt an optimised NILC pipeline, called the Multi-Clustering NILC (MC-NILC). We find that the impact of gain calibration uncertainties on r is lower than the LiteBIRD gain systematics budget for the intermediate-complexity sky model. For the high-complexity case, instead, it would be necessary to tighten the requirements by a factor 1.8.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Late-stage galaxy mergers in cosmos to z ∼ 1

The role of major mergers in galaxy and black hole formation is not well-constrained. To help address this, we develop an automated method to identify late-stage galaxy mergers before coalescence of the galactic cores. The resulting sample of mergers is distinct from those obtained using pair-finding and morphological indicators. Our method relies on median-filtering of high-resolution images to distinguish two concentrated galaxy nuclei at small separations. This method does not rely on low surface brightness features to identify mergers, and is therefore reliable to high redshift. Using mock images, we derive statistical contamination and incompleteness corrections for the fraction of late-stage mergers. The mock images show that our method returns an uncontaminated (<10%) sample of mergers with projected separations between 2.2 and 8 kpc out to z∼1. We apply our new method to a magnitude-limited (m{sub FW} {sub 814}<23) sample of 44,164 galaxies from the COSMOS HST/ACS catalog. Using a mass-complete sample with logM{sub ∗}/M{sub ⊙}>10.6 and 0.25<z⩽1.00, we find ∼5% of systems are late-stage mergers. Correcting for incompleteness and contamination, the fractional merger rate increases strongly with redshift as r{sub merge}∝(1+z){sup 3.8±0.9}, in agreement both with earlier studies and with dark matter halo merger rates. Separating the sample into star-forming and quiescent galaxies shows that the merger rate for star-forming galaxies increases strongly with redshift, (1+z){sup 4.5±1.3}, while the merger rate for quiescent galaxies is consistent with no evolution, (1+z){sup 1.1±1.2}. The merger rate also becomes steeper with decreasing stellar mass. Limiting our sample to galaxies with spectroscopic redshifts from zCOSMOS, we find that the star formation rates and X-ray selected active galactic nucleus (AGN) activity in likely late-stage mergers are higher by factors of ∼2 relative to those of a control sample. Combining our sample with more widely separated pairs, we find that 8±5% of star formation and 20±8% of AGN activity are triggered by close encounters (<143 kpc) or mergers, providing additional evidence that major mergers are not the only channels for star formation and black hole growth.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Integration of the SSPM and STAGE with the MPACT Virtual Facility Distributed Test Bed.

The Material Protection Accounting and Control Technologies (MPACT) program within DOE NE is working toward a 2020 milestone to demonstrate a Virtual Facility Distributed Test Bed. The goal of the Virtual Test Bed is to link all MPACT modeling tools, technology development, and experimental work to create a Safeguards and Security by Design capability for fuel cycle facilities. The Separation and Safeguards Performance Model (SSPM) forms the core safeguards analysis tool, and the Scenario Toolkit and Generation Environment (STAGE) code forms the core physical security tool. These models are used to design and analyze safeguards and security systems and generate performance metrics. Work over the past year has focused on how these models will integrate with the other capabilities in the MPACT program and specific model changes to enable more streamlined integration in the future. This report describes the model changes and plans for how the models will be used more collaboratively. The Virtual Facility is not designed to integrate all capabilities into one master code, but rather to maintain stand-alone capabilities that communicate results between codes more effectively.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Alpha phase precipitation from phase-separated beta phase in a model Ti-Mo-Al alloy studied by direct coupling of transmission electron microscopy and atom probe tomography

The benefit of direct coupling of APT with TEM dark field imaging to investigate early stages of phase transformation in multicomponent alloys is demonstrated by analyzing alpha phase precipitated in a model Ti-10 at% Mo-10 at% Al alloy during annealing at 400oC. Through such a direct coupling approach a thermodynamically unexpected solute partitioning trend between beta matrix and alpha precipitate is observed in the early stages of precipitation, which is explained based on possible nucleation of alpha phase in the Ti rich (Mo and Al depleted regions) created as a result of phase separation in beta matrix. On further higher temperature annealing at 600oC for 1 hour, the alpha precipitates were shown to grow and get enriched in Al and further depleted in Mo reaching the thermodynamic equilibrium.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2014

Non-ideal magnetohydrodynamic simulations of the two-stage fragmentation model for cluster formation

We model molecular cloud fragmentation with thin-disk, non-ideal magnetohydrodynamic simulations that include ambipolar diffusion and partial ionization that transitions from primarily ultraviolet-dominated to cosmic-ray-dominated regimes. These simulations are used to determine the conditions required for star clusters to form through a two-stage fragmentation scenario. Recent linear analyses have shown that the fragmentation length scales and timescales can undergo a dramatic drop across the column density boundary that separates the ultraviolet- and cosmic-ray-dominated ionization regimes. As found in earlier studies, the absence of an ionization drop and regular perturbations leads to a single-stage fragmentation on pc scales in transcritical clouds, so that the nonlinear evolution yields the same fragment sizes as predicted by linear theory. However, we find that a combination of initial transcritical mass-to-flux ratio, evolution through a column density regime in which the ionization drop takes place, and regular small perturbations to the mass-to-flux ratio is sufficient to cause a second stage of fragmentation during the nonlinear evolution. Cores of size ∼0.1 pc are formed within an initial fragment of ∼pc size. Regular perturbations to the mass-to-flux ratio also accelerate the onset of runaway collapse.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2014

Visualization of Flow Separation Around an Atmospheric Entry Capsule at Low-Subsonic Mach Number Using Background-Oriented Schlieren (BOS)

This paper presents the results of visualization of separated flow around a generic entry capsule that resembles the Apollo Command Module (CM) and the Orion Multi-Purpose Crew Vehicle (MPCV). The model was tested at flow speeds up to Mach 0.4 at a single angle of attack of 28 degrees. For manned spacecraft using capsule-shaped vehicles, certain flight operations such as emergency abort maneuvers soon after launch and flight just prior to parachute deployment during the final stages of entry, the command module may fly at low Mach number. Under these flow conditions, the separated flow generated from the heat-shield surface on both windward and leeward sides of the capsule dominates the wake flow downstream of the capsule. In this paper, flow visualization of the separated flow was conducted using the background-oriented schlieren (BOS) method, which has the capability of visualizing significantly separated wake flows without the particle seeding required by other techniques. Experimental results herein show that BOS has detection capability of density changes on the order of 10(sup-5).

Mizukaki, Toshiharu↗

NASA NTRS2017

Instrument for Solvent Extraction and Analysis (ISEE) of Organics from Regolith Simulant Using Supercritical Fluid Extraction and Chromatography

ISEE is an instrument with the potential to perform extractions from regolith found on the surface of asteroids and planets, followed by characterization and quantitation of the extracts using supercritical fluid extraction (SFE) and chromatography (SFC). SFE is a developed technique proven to extract a wide range of organic compounds. SFC is similar to High Performance Liquid Chromatography (HPLC) but has the advantage of performing chiral separations without needing to derivatize the chiral compounds. CO2 will be the solvent for both stages as it is readily available in the Mars atmosphere. ISEE will capture CO2 from the environment, and use it for SFE and SFC. If successful, this would allow ISEE to perform analysis of organic compounds without using consumables. This paper will present results on a preliminary, proof-of-principle effort to use SFE and SFC to extract and analyze lunar regolith simulant spiked with organic compounds representing a range of organics that ISEE would expect to characterize. An optimization of variables for the extraction of the organics from the spiked regolith was successfully developed, using 138 bar pressure and 40 C temperature. The extraction flow rate was optimized at 2% SLPM with 30% methanol modifier. The extractions were successful with a value of 77.3+/- 0.9% of organics extracted. However, the recovery of organics after the extraction was very low with only 48.5+/-14.2%. Moreover, three columns were selected to analyze multiple samples at a time; two of them are Viridis HSS C18 SB and Torus DIOL, and the third column, specific for chiral separations, has not yet been selected yet.

Franco, Carolina↗

DOE OSTI2019

Size-resolved ice nucleating particle (INP) concentrations from the MOSAiC campaign

Sample collection: Ground-based immersion mode ice nucleation measurements were conducted on samples collected at the U.S. DOE ARM AMF2 onboard the R/V Polarstern P-deck during MOSAiC from 23 Oct 2019 to 01 Oct 2020. Samples were collected using a Davis Rotating-drum Unit for Monitoring (DRUM; DRUMAir, LLC) cascading impactor in 4 stages (i.e., size bins). Instrument information on the model used, the DA400, can be found at the DRUMAir website (http://www.drumair.com/). Stages A, B, C, and D had particle size cuts at 2.96, 1.21, 0.34, and 0.15 µm in particle diameter, respectively. Strips of sample substrate (PFA, perfluoroalkoxy; McMaster) were adhered to each disc in each stage and coated with petrolatum to enable particles to stick on impact. The discs move slowly over time, such that aerosol loading is streaked onto the PFA. Every 24 hours, a blank is created on the PFA to separate daily samples. During MOSAiC, the pump typically pulled 20 – 35 lpm (average of 32 lpm) at the inlet with all the discs in place in each stage. Daily samples were collected for each of the four stages, equaling 28,800 – 50,400 total L of air (average of 46,080 L total L of air) per sample. Discs rotated for approximately 24 days before the sampling per strip was complete and changed to a new disc. Discs were stored frozen after collection. Sample preparation for analysis: Following collection and transport from MOSAiC to the Kreidenweis/DeMott laboratory, care of PI Creamean, in Fort Collins, CO, strips were removed from the discs and cut up to separate daily samples. Each daily portion of the strip was stored in separate sterile 15-mL centrifuge tubes and stored in a standard commercial freezer until analysis (approximately 4 – 12 months after collection). Sample analysis: Drop freezing assays (DFAs) were conducted on one daily sample set every 3 – 4 days of the study for all four stages using the Colorado State University (CSU) cold plate (CP). Sample set days were chosen to cover the entire year of MOSAiC and avoiding days where the AOS purge system was activated. Immediately after removal from the freezer, 2 mL of 0.1-µm filtered deionized water was added with a single-use sterile syringe directly to the tubes, then mixed using a vortex mixer for at least 30 minutes at 500 rpm to resuspend particles from the PFA into the deionized water. Following sample preparation, another single-use syringe was used to create 100 aliquots on a 3-inch diameter copper plate, then covered with a transparent plastic dome. The drops were approximately the same volume (2.5 µL each), though careful inspection. The plate was cooled at approximately 3 – 10 K min-1 from room temperature until all drops froze on the plate. Temperature was measured by an Omega thermocouple probes and meter. Drop freezing was visually detected but recorded through monitoring software to provide the time frozen, channel of the meter used, temperature, and cooling rate for each drop. Not all 100 drops were always detected; the total number of rows in each data file equals the number of drops recorded, which typically was > 80 %. Each sample was tested three times (i.e., a new set of 100 drops was created for each test). Data provided are files containing these parameters. From the freezing temperatures recorded, the fraction frozen was and INP concentrations were calculated per L of air using the equation from Vali (1971): [INPs] = −(ln(f)/Valiquot)*(Vsuspension/Vair) where f is the proportion of droplets not frozen, Valiquot is the volume of each aliquot (i.e., 2.5e-6 L), Vsuspension is the volume of the suspension (i.e., 0.002 L), and Vair is the volume of air per sample (i.e., 36000 L). Data usage guidance: There are three files included with this dataset: (1) dumcp_inp_concentrations.csv which includes cumulative INP concentrations binned every 0.5 °C from 0 to –30 °C for all samples and size ranges (i.e., DRUM stages) processed via DFA using the CSU CP; (2) dumcp_inp_standard_deviation.csv which includes the standard deviations for all samples and temperatures in dumcp_inp_concentrations.csv; and (3) dumcp_blank_concentrations_standard_deviation.csv which includes the INP concentrations and standard deviations for the deionized water and PFA blanks binned every 0.5 °C from 0 to –30 °C. The first column in each file represents the freezing temperature in °C binned every 0.5 °C from 0 to –30 °C (first cell in this column = header = “temp”). The second column in each file represents the standard deviation of each temperature bin in °C (first cell in this column = header = “temperr”). For file (1) dumcp_inp_concentrations.csv, the remaining columns indicate the INP concentrations per L of air for each temperature bin. For each sample column, the header in the first row indicates the stage (i.e., size bin as “A_”, “B_”, “C_”, or “D_”) and date (“_yyyymmdd) of collection. For file (2) dumcp_inp_standard_deviation.csv, the remaining columns indicate the INP concentration standard deviation per L of air for each temperature bin. For each sample column, the header in the first row indicates the stage (i.e., size bin as “A_”, “B_”, “C_”, or “D_”) and date (“_yyyymmdd) of collection. For file (3) dumcp_blank_concentrations_standard_deviation.csv, the remaining columns indicate the INP concentrations and standard deviations for the deionized water blank (“di_0.1” and “di_0.1sd” for the concentrations and standard deviations, respectively) and PFA blank (“pfa” and “pfasd” for the concentrations and standard deviations, respectively). Please see Creamean et al. (2019a; 2018a; 2018b; 2019b) for additional details on DRUM sample collection and offline processing. For questions or help with data interpretation, contact Dr. Jessie Creamean (jessie.creamean@colostate.edu). References: Creamean, J. M., Mignani, C., Bukowiecki, N., and Conen, F.: Using spectra characteristics to identify ice nucleating particle populations during winter storms in the Alps, Atmos. Chem. Phys., 19, 8123–8140, 2019a. Creamean, J. M., Kirpes, R. M., Pratt, K. A., Spada, N. S., Maahn, M., de Boer, G., Schnell, R. C., and China, S.: Marine and terrestrial influences on ice nucleating particles during continuous springtime measurements in an Arctic oilfield location, Atmospheric Chemistry and Physics, 18, 18023-18042, 10.5194/acp-18-18023-2018, 2018a. Creamean, J. M., Primm, K. M., Tolbert, M. A., Hall, E. G., Wendell, J., Jordan, A., Sheridan, P. J., Smith, J., and Schnell, R. C.: HOVERCAT: A novel aerial system for evaluation of aerosol-cloud interactions, Atmospheric Measurement Techniques, 11, 3969-3985, 10.5194/amt-11-3969-2018, 2018b. Creamean, J. M., Cross, J. N., Pickart, R., McRaven, L., Lin, P., Pacini, A., Hanlon, R., Schmale, D. G., Ceniceros, J., Aydell, T., Colombi, N., Bolger, E., and DeMott, P. J.: Ice nucleating particles carried from below a phytoplankton bloom to the Arctic atmosphere, Geophys. Res. Lett., 46, 8572-8581, https://doi.org/10.1029/2019GL083039, 2019b. Vali, G.: Quantitative Evaluation of Experimental Results an the Heterogeneous Freezing Nucleation of Supercooled Liquids, Journal of the Atmospheric Sciences, 28, 402-409, 10.1175/1520-0469(1971)028<0402:qeoera>2.0.co;2, 1971.

4-stage DRUM aerosol collector (DA400),Ice nuclei,↗

NASA NTRS1976

Geomagnetic storm effects on the thermosphere and the ionosphere revealed by in situ measurements from OGO 6

The temporal response of the densities of upper-atmospheric ion and neutral constituents to a particular geomagnetic storm is studied using simultaneous ion and neutral-composition data obtained by the OGO 6 satellite during consecutive orbits at altitudes greater than 400 km. The investigated constituents include H(+), O(+), N2, O, He, and H. Derivation of the H density is reviewed, and the main effects of the storm are discussed, particularly temporal and global variations in the densities. It is found that: (1) the H and He densities began to decrease near the time of sudden commencement, with the decrease amounting to more than 40% of the quiet-time densities during the maximum stage at high latitudes; (2) the O and N2 densities exhibited an overall increase which began later than the change in H and He densities; (3) the H(+) density decreased differently in two distinct regions separated near the low-latitude boundary of the light-ion trough; and (4) the O(+) density showed an increase during earlier stages of the storm and decreased only in the Northern Hemisphere during the recovery phase. Certain physical and chemical processes are suggested which play principal roles in the ionospheric response to the storm

Marubashi, K.↗

NASA NTRS1980

Shuttle program standard maneuver sequences for orbiter/upper-stage separation SSUS-A, SSUS-D, and IUS

Descriptions of standard post-ejection maneuver sequences for the deployment of IUS, SSUS-A, and SSUS-D upper stages from the space shuttle orbiter are presented. The sequences were designed to satisfy requirements for limiting the damage inflicted on the orbiter by upper-stage exhaust particles, subject to a further requirement for minimizing the impingement of orbiter thruster plumes on the deployed payload. In all cases it was assumed that the orbital maneuvering system engines would be used to apply the orbiter's major separation velocity increment.

Wilson, S. W.↗

DOE OSTI2017

Synchrotron FTIR imaging of OH in quartz mylonites

Previous measurements of water in deformed quartzites using conventional Fourier transform infrared spectroscopy (FTIR) instruments have shown that water contents of larger grains vary from one grain to another. However, the non-equilibrium variations in water content between neighboring grains and within quartz grains cannot be interrogated further without greater measurement resolution, nor can water contents be measured in finely recrystallized grains without including absorption bands due to fluid inclusions, films, and secondary minerals at grain boundaries. Synchrotron infrared (IR) radiation coupled to a FTIR spectrometer has allowed us to distinguish and measure OH bands due to fluid inclusions, hydrogen point defects, and secondary hydrous mineral inclusions through an aperture of 10 µm for specimens > 40 µm thick. Doubly polished infrared (IR) plates can be prepared with thicknesses down to 4–8 µm, but measurement of small OH bands is currently limited by strong interference fringes for samples < 25 µm thick, precluding measurements of water within individual, finely recrystallized grains. By translating specimens under the 10 µm IR beam by steps of 10 to 50 µm, using a software-controlled x - y stage, spectra have been collected over specimen areas of nearly 4.5 mm 2 . This technique allowed us to separate and quantify broad OH bands due to fluid inclusions in quartz and OH bands due to micas and map their distributions in quartzites from the Moine Thrust (Scotland) and Main Central Thrust (Himalayas). Mylonitic quartzites deformed under greenschist facies conditions in the footwall to the Moine Thrust (MT) exhibit a large and variable 3400 cm -1 OH absorption band due to molecular water, and maps of water content corresponding to fluid inclusions show that inclusion densities correlate with deformation and recrystallization microstructures. Quartz grains of mylonitic orthogneisses and paragneisses deformed under amphibolite conditions in the hanging wall to the Main Central Thrust (MCT) exhibit smaller broad OH bands, and spectra are dominated by sharp bands at 3595 to 3379 cm -1 due to hydrogen point defects that appear to have uniform, equilibrium concentrations in the driest samples. The broad OH band at 3400 cm -1 in these rocks is much less common. The variable water concentrations of MT quartzites and lack of detectable water in highly sheared MCT mylonites challenge our understanding of quartz rheology. However, where water absorption bands can be detected and compared with deformation microstructures, OH concentration maps provide information on the histories of deformation and recovery, evidence for the introduction and loss of fluid inclusions, and water weakening processes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

High-fidelity trapped-ion qubit operations with scalable photonic modulators

Abstract Experiments with trapped ions and neutral atoms typically employ optical modulators in order to control the phase, frequency, and amplitude of light directed to individual atoms. These elements are expensive, bulky, consume substantial power, and often rely on free-space I/O channels, all of which pose scaling challenges. To support many-ion systems like trapped-ion quantum computers or miniaturized deployable devices like clocks and sensors, these elements must ultimately be microfabricated, ideally monolithically with the trap to avoid losses associated with optical coupling between physically separate components. In this work we design, fabricate, and test an optical modulator capable of monolithic integration with a surface-electrode ion trap. These devices consist of piezo-optomechanical photonic integrated circuits configured as multi-stage Mach-Zehnder modulators that are used to control the intensity of light delivered to a single trapped ion on a separate chip. We use quantum tomography employing hundreds of multi-gate sequences to enhance the sensitivity of the fidelity to the types and magnitudes of gate errors relevant to quantum computing and better characterize the performance of the modulators, ultimately measuring single qubit gate fidelities that exceed 99.7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Size Exclusion Chromatography-Ion Mobility-Mass Spectrometry Coupling: a Step Toward Structural Biology

Noncovalent interactions are essential for the structural organization of biomacromolecules in cells. For this reason, the study of the biophysical, dynamic, and architectural interactions among biomacromolecules is essential. Since mass spectrometry requires compatible solutions while preserving the noncovalent bonding network, we envisioned that size exclusion chromatography coupled with ion mobility and mass spectrometry would be a valuable technique to desalt the initial sample and provide solution and gas-phase structural information in a single stage experiment. Such coupling allowed obtaining information on solution protein complex composition with SEC separation and on authenticity and purity with IMS-MS. Our study demonstrated that such coupling is compatible, useful, as well as suitable for a routine analysis, in pharmaceutical industry, for example. Mobility data were reliable and injected standards allowed calibrating the collision cross-section scale. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Recovering missing CFD data for high-order discretizations using deep neural networks and dynamics learning

Data I/O poses a significant bottleneck in large-scale CFD simulations; thus, practitioners would like to significantly reduce the number of times the solution is saved to disk, yet retain the ability to recover any field quantity (at any time instance) a posteriori . The objective of this work is therefore to accurately recover missing CFD data a posteriori at any time instance, given that the solution has been written to disk at only a relatively small number of time instances. We consider in particular high-order discretizations (e.g., discontinuous Galerkin), as such techniques are becoming increasingly popular for the simulation of highly separated flows. To satisfy this objective, this work proposes a methodology consisting of two stages: 1) dimensionality reduction and 2) dynamics learning. For dimensionality reduction, we propose a novel hierarchical approach. First, the method reduces the number of degrees of freedom within each element of the high-order discretization by applying autoencoders from deep learning. Second, the methodology applies principal component analysis to compress the global vector of encodings. This leads to a low-dimensional state, which associates with a nonlinear embedding of the original CFD data. For dynamics learning, we propose to apply regression techniques (e.g., kernel methods) to learn the discrete-time velocity characterizing the time evolution of this low-dimensional state. In conclusion, a numerical example on a large-scale CFD example characterized by nearly 13 million degrees of freedom illustrates the suitability of the proposed method in an industrial setting.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Plutonium Isotopes in the Terrestrial Environment at the Savannah River Site, USA. A Long-Term Study

This work presents the findings of a long term plutonium study at Savannah River Site (SRS) conducted between 2003 and 2013. Terrestrial environmental samples were obtained at Savannah River National Laboratory (SRNL) in A-area. Plutonium content and isotopic abundances were measured over this time period by alpha spectrometry and three stage thermal ionization mass spectrometry (3STIMS). Here we detail the complete sample collection, radiochemical separation, and measurement procedure specifically targeted to trace plutonium in bulk environmental samples. Total plutonium activities were determined to be not significantly above atmospheric global fallout. However, the 238 Pu/ 239+240 Pu activity ratios attributed to SRS are above atmospheric global fallout ranges. The 240 Pu/ 239 Pu atom ratios are reasonably consistent from year to year and are lower than fallout, while the 242 Pu/ 239 Pu atom ratios are higher than fallout values. Overall, the plutonium signatures obtained in this study reflect a mixture of weapons-grade, higher burn-up, and fallout material. This study provides a blue print for long term low level monitoring of plutonium in the environment.

54 ENVIRONMENTAL SCIENCES↗