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NASA NTRS2007

Analysis of Crossflow Transition Flight Experiment aboard the Pegasus Launch Vehicle

The Pegasus wing-glove flight experiment was designed to provide crossflow transition data at high Mach numbers, specifically to help validate stability based predictions for transition onset in a flight environment. This paper provides an analysis of the flight experiment, with emphasis on computational results for crossflow disturbances and the correlation of disturbance growth factors with in-flight transition locations via the e(sup N) method. Implications of the flight data for attachment line stability are also examined. Analysis of the thermocouple data reveals that transition (from turbulent to laminar flow) was first detected during the ascending flight of the rocket when the free stream Mach number exceeded about 4. Therefore, computations have been performed for flight Mach numbers of 4.13, 4.35, 4.56 and 4.99. Due to continually decreasing unit Reynolds number at higher altitudes, the entire wing-glove boundary layer became laminar at the highest flight Mach number computed above. In contrast, the boundary layer flow over the inboard tile region remained transitional up to and somewhat beyond the time of laminarization over the instrumented glove region. Linear stability predictions confirmed that the tile boundary layer is indeed more unstable to crossflow disturbances than the much colder stainless steel glove boundary layer. The transition locations based on thermocouple data from both the glove and the tile regions are found to correlate with stationary-crossflow N-factors within the range of 7 to 12.4 and with traveling mode N-factors between 7.6 and 14.1. Data from the thermocouples and hot film sensors indicates that transition from turbulent to laminar flow (i.e., laminarization) at a fixed point over the glove is generally completed within a flight time interval of 3 seconds. However, the times at which transition begins and ends as inferred from the hot film sensors are found to differ by about 2 seconds from the corresponding estimates based on the thermocouple data.

Malik, Mujeeb R.↗

NASA NTRS2022

The Titan Haze Simulation (THS) Experiment on COSmIC. Part III. XANES Study of Laboratory Analogs of Titan Tholins

We have used the Titan Haze Simulation (THS) experimental set-up at NASA Ames’ COSmIC 19 facility to produce four laboratory analogs of Titan’s aerosols, or tholins. These tholin samples 20 were produced from four gas mixtures, representative of Titan’s atmosphere, of initial 21 compositions N2:CH4 (90:10 and 95:5) and N2:CH4:C2H2 (89.5:10:0.5 and 94.5:5:0.5) at 150 K, 22 using a plasma discharge in the stream of a jet-cooled gas expansion. Here we present an ex-situ 23 X-ray absorption near-edge structure (XANES) spectroscopy analysis of these four tholin 24 samples. The C- and N-XANES spectra show the presence of various functional groups 25 (aromatic carbon, imines, nitriles, etc.) whose abundances are correlated with (i) the relative 26 proportions between N2 and CH4, and (ii) the presence or absence of C2H2 in the initial mixtures. 27 In particular, mixtures containing C2H2 result in the formation of tholins consisting of more 28 aromatic structures and displaying larger relative amounts of imines and nitriles, but lower 29 overall nitrogen content. XANES spectroscopy also allowed for the determination of the 30 elemental C/N ratios for the four tholins, which were all found to be low (< 2.5) and consistent 31 with those measured for tholins produced in other, independent experimental set-ups. The C/N 32 ratios of tholins produced from gas mixtures that contained C2H2 (2.2–2.4) were found to be 33 about twice as large as those of tholins produced from gas mixtures that did not contain C2H234 (0.9–1.3). These new experimental results from the COSmIC/THS experiment demonstrate the 35 impact initial precursors have on the nitrogen chemistry during the formation of tholins, which 36 may help in the interpretation of observations and the development of models of Titan’s 37 atmosphere.

Titan↗

DOE OSTI2022

Noodles: Cooking Up Collaborative Visualization

NOODLES is a new cross-domain collaborative visualization and analysis capability being developed at NREL. The NOODLES specification is a minimal protocol that can tie different software packages and platforms together. As an example, a simulation code that speaks this protocol could stream iso-surfaces to an immersive VR space and a web browser. Another example is a team (with some members across the country) classifying and discovering features in a statistical data plot, driven from a researcher's existing Python-based workflow. In this talk, we will discuss some background on the problems that this protocol intends to solve, basic principles of the specification, the current state of supporting libraries, and some demonstrations of the protocol in action.

3D↗

DOE OSTI2012

Analysis of the Salt Feed Tank Core Sample

The Saltstone Production Facility (SPF) immobilizes and disposes of low-level radioactive and hazardous liquid waste (salt solution) remaining from the processing of radioactive material at the Savannah River Site (SRS). Low-level waste (LLW) streams from processes at SRS are stored in Tank 50 until the LLW can be transferred to the SPF for treatment and disposal. The Salt Feed Tank (SFT) at the Saltstone Production Facility (SPF) holds approximately 6500 gallons of low level waste from Tank 50 as well as drain water returned from the Saltstone Disposal Facility (SDF) vaults. Over the past several years, Saltstone Engineering has noted the accumulation of solids in the SFT. The solids are causing issues with pump performance, agitator performance, density/level monitoring, as well as taking up volume in the tank. The tank has been sounded at the same location multiple times to determine the level of the solids. The readings have been 12, 25 and 15 inches. The SFT is 8.5 feet high and 12 feet in diameter, therefore the solids account for approximately 10 % of the tank volume. Saltstone Engineering has unsuccessfully attempted to obtain scrape samples of the solids for analysis. As a result, Savannah River National Laboratory (SRNL) was tasked with developing a soft core sampler to obtain a sample of the solids and to analyze the core sample to aid in determining a path forward for removing the solids from the SFT. The source of the material in the SFT is the drain water return system where excess liquid from the Saltstone disposal vaults is pumped back to the SFT for reprocessing. It has been shown that fresh grout from the vault enter the drain water system piping. Once these grout solids return to the SFT, they settle in the tank, set up, and can't be reprocessed, causing buildup in the tank over time. The composition of the material indicates that it is potentially toxic for chromium and mercury and the primary radionuclide is cesium-137. Qualitative measurements show that the material is not cohesive and will break apart with some force.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

New constraints on warm dark matter from the Lyman- α forest power spectrum

The forest of Lyman-α absorption lines detected in the spectra of distant quasars encodes information on the nature and properties of dark matter and the thermodynamics of diffuse baryonic material. Its main observable—the 1D flux power spectrum (FPS)—should exhibit a suppression on small scales and an enhancement on large scales in warm dark matter (WDM) cosmologies compared to standard Λ⁢CDM. Here, we present an unprecedented suite of 1080 high-resolution cosmological hydrodynamical simulations run with the graphics processing unit-accelerated code cholla to study the evolution of the Lyman-α forest under a wide range of physically motivated gas thermal histories along with different free-streaming lengths of WDM thermal relics in the early Universe. A statistical comparison of synthetic data with the forest FPS measured down to the smallest velocity scales ever probed at redshifts 4.0≲z≲5.2 [E. Boera et al., Revealing reionization with the thermal history of the intergalactic medium: New constraints from the Ly⁢α flux power spectrum, Astrophys. J. 872, 101 (2019)] yields a lower-limit m WDM >3.1 keV (95% C.L.) for the WDM particle mass and constrains the amplitude and spectrum of the photoheating and photoionizing background produced by star-forming galaxies and active galactic nuclei at these redshifts. Interestingly, our Bayesian inference analysis appears to weakly favor WDM models with a peak likelihood value at the thermal relic mass of m WDM =4.5 keV. In conclusion, we find that the suppression of the FPS from free-streaming saturates at k≳0.1 s km -1 because of peculiar velocity smearing, and this saturated suppression combined with a slightly lower gas temperature provides a moderately better fit to the observed small-scale FPS for WDM cosmologies.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Conical Euler analysis and active roll suppression for unsteady vortical flows about rolling delta wings

A conical Euler code was developed to study unsteady vortex-dominated flows about rolling, highly swept delta wings undergoing either forced motions or free-to-roll motions that include active roll suppression. The flow solver of the code involves a multistage, Runge-Kutta time-stepping scheme that uses a cell-centered, finite-volume, spatial discretization of the Euler equations on an unstructured grid of triangles. The code allows for the additional analysis of the free to-roll case by simultaneously integrating in time the rigid-body equation of motion with the governing flow equations. Results are presented for a delta wing with a 75 deg swept, sharp leading edge at a free-stream Mach number of 1.2 and at 10 deg, 20 deg, and 30 deg angle of attack alpha. At the lower angles of attack (10 and 20 deg), forced-harmonic analyses indicate that the rolling-moment coefficients provide a positive damping, which is verified by free-to-roll calculations. In contrast, at the higher angle of attack (30 deg), a forced-harmonic analysis indicates that the rolling-moment coefficient provides negative damping at the small roll amplitudes. A free-to-roll calculation for this case produces an initially divergent response, but as the amplitude of motion grows with time, the response transitions to a wing-rock type of limit cycle oscillation, which is characteristic of highly swept delta wings. This limit cycle oscillation may be actively suppressed through the use of a rate-feedback control law and antisymmetrically deflected leading-edge flaps. Descriptions of the conical Euler flow solver and the free-to roll analysis are included in this report. Results are presented that demonstrate how the systematic analysis of the forced response of the delta wing can be used to predict the stable, neutrally stable, and unstable free response of the delta wing. These results also give insight into the flow physics associated with unsteady vortical flows about delta wings undergoing forced motions and free-to-roll motions, including the active suppression of the wing-rock type phenomenon. The conical Euler methodology developed is directly extend able to three-dimensional calculations.

Lee-Rausch, Elizabeth M.↗

DOE OSTI2023

Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale (Final Report)

This project titled “Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale” represents a collaborative effort between the University of Michigan (Jason Demers, PI) and Oak Ridge National Laboratory (Scott Brooks, co-I). Much has been learned about mercury (Hg) cycling in stream ecosystems, and East Fork Poplar Creek (EFPC) in particular, through decades of previous research. Nevertheless, some of the most fundamental questions regarding the sources of bioavailable Hg and its transformation to toxic methylmercury (MeHg) have remained unanswered. These fundamental questions include: (1) what are the sources and biogeochemical processes that lead to the input of dissolved Hg to stream water across critical subsurface interfaces within stream ecosystems, and EFPC in particular? and (2) what are the sources and biogeochemical processes that control the production and fate of bioaccumulative MeHg within stream ecosystems, and in EFPC in particular? To address these fundamental questions, our project aimed to couple laboratory experiments and field observations, both utilizing natural abundance Hg stable isotope techniques, to identify the processes responsible for generating mobile, bioavailable dissolved Hg from recalcitrant legacy sources within critical subsurface zones (e.g., streambed hyporheic zone, riparian floodplain subsurface). We used the isotopic signature of this bioavailable dissolved Hg to track its mobilization across these critical interfaces in order to link diffuse subsurface sources of dissolved Hg with increases in surface water dissolved Hg flux measured at the watershed scale. Additionally, our research aimed to determine the isotopic composition of MeHg within these same critical subsurface zones. We directly assessed the isotopic composition of MeHg within biota in order to gain insight into which subsurface sources of inorganic Hg and toxic MeHg are available for bioaccumulation within the EFPC ecosystem. Net fluxes of dissolved Hg along the flow path of EFPC were shown to vary spatially and temporally. In the Upper EFPC, within the Y12 boundary, stream water flux of dissolved Hg consistently decreased between the outfall and the downstream boundary of Y12 (57% ± 29%, 1SD). Within the Upper EFPC, an assessment of Hg isotopic composition suggested that losses were strongly reaction-driven, although isotopic diagnostics did not conform to any known processes. Downstream of Y12, in the upper reach of the Lower EFPC, dissolved Hg fluxes tended to increase during the dormant season (net gain of 11-120%), and decrease during the growing season (net loss of 23% +/- 18%, 1SD). In the downstream-most reach of Lower EFPC, dissolved Hg fluxes increased by 12-108% in 9 out of 10 monthly assessments. Overall, diffuse fluxes from the non-Y12 watershed accounted for 34% (+/- 17%, 1SD) of all dissolved Hg exported during base flow. Within Lower EFPC, an assessment of Hg isotopic composition was consistent with the contribution of diffuse Hg inputs from high-concentration hotspots within riparian floodplains and streambed hyporheic pore water. To investigate remobilization of recalcitrant Hg from legacy sediment sources, we developed procedures that coupled isotopic analysis with sequential extractions of streambed sediment. We found that the proportion of weakly-bound Hg within EFPC streambed sediment was relatively small, but could still account for a large proportion of the annual flux of dissolved Hg from EFPC. These sequential extractions also showed that this weakly-bound Hg fraction could be replenished from the much larger fraction of recalcitrant Hg in sediment. The isotopic composition of these weakly-bound and remobilized recalcitrant Hg fractions within the sediment was consistent with high-concentration dissolved Hg hotspots within hyporheic pore water. Thus, this research provided novel evidence that legacy mercury sources within streambed sediment could provide an ongoing contribution of dissolved Hg to surface waters. Finally, we developed new methods for the direct determination of the MeHg isotopic composition of organisms, which allowed a more direct evaluation of inorganic Hg and MeHg sources accumulating in the food web. We found that fish and aquatic invertebrates in both EFPC and a regional background site obtained inorganic Hg and MeHg from multiple isotopically distinct sources, including sediment, suspended particulates, and periphyton. Photodemethylation was found to be an important reaction influencing MeHg dynamics at both sites. However, the balance of microbial methylation and demethylation processes differed between the two streams, with fractionation resulting from methylation and demethylation processes being relatively in balance within the regional background site, whereas microbial methylation appeared to be dominant over microbial demethylation within the EFPC ecosystem. Broadly, the application of Hg isotopic analysis in this study led to numerous novel insights regarding the biogeochemical cycling of Hg in stream ecosystems. This research project promoted the development of two new approaches, including the coupling of sequential extractions with Hg isotopic analysis to assess remobilization of recalcitrant Hg within sediments, and a new method for the isotopic analysis of MeHg isolated from environmental samples. Both of these efforts represent advances in capacity for the field of mercury isotopic analysis and environmental assessment. Overall, this study demonstrates that the application of Hg stable isotope techniques continues to provide new insights into the biogeochemical cycling of Hg in complex aquatic environments, both within the EFPC and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1978

Analysis of turbulent free jet hydrogen-air diffusion flames with finite chemical reaction rates

The nonequilibrium flow field resulting from the turbulent mixing and combustion of a supersonic axisymmetric hydrogen jet in a supersonic parallel coflowing air stream is analyzed. Effective turbulent transport properties are determined using the (K-epsilon) model. The finite-rate chemistry model considers eight reactions between six chemical species, H, O, H2O, OH, O2, and H2. The governing set of nonlinear partial differential equations is solved by an implicit finite-difference procedure. Radial distributions are obtained at two downstream locations of variables such as turbulent kinetic energy, turbulent dissipation rate, turbulent scale length, and viscosity. The results show that these variables attain peak values at the axis of symmetry. Computed distributions of velocity, temperature, and mass fraction are also given. A direct analytical approach to account for the effect of species concentration fluctuations on the mean production rate of species (the phenomenon of unmixedness) is also presented. However, the use of the method does not seem justified in view of the excessive computer time required to solve the resulting system of equations.

Sislian, J. P.↗

DOE OSTI2012

Computational Mechanics Research and Support for Aerodynamics and Hydraulics at TFHRC, Year 2 Quarter 4 Progress Report

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne’s Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. The analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges — superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events — and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory, and coupling of CFD and CSM software to solve fluid structure interaction problems, primarily analysis of bridge cables in wind. This quarterly report documents technical progress on the project tasks for the period of July through September 2012.

42 ENGINEERING↗

DOE OSTI2013

Computational Mechanics Research and Support for Aerodynamics and Hydraulics at TFHRC (Year 3 Quarter 2 Progress Report)

Lottes, S. A.↗

NASA NTRS2018

Weathering in the Forelands of Two Rapidly Retreating Alpine Glaciers of Volcanic Bedrock in the Three Sisters, Oregon, USA

The glaciers of the Three Sisters volcanoes in Cascadia have retreated dramatically over the past century. In order to understand ongoing chemical weathering and solute transport in the proglacial valleys, waters were sampled from glacier outwash streams, local snowmelt, and proglacial springs and lakes at Collier and Diller Glaciers. To understand weathering and transport processes in the proglacial plains, infrared orbital remote sensing data was used to map compositional variability and highlight weathering products, which were then ground-truthed with laboratory mineralogical and chemical analyses of sediments. The hydrochemistry is significantly affected by a sub- and proglacial mafic weathering system lacking carbonate minerals. Here we report major ion concentrations in meltwaters for the summer 2016 and 2017 melt seasons. Total cation concentrations range from 3 to 250 μeq/l and dissolved bicarbonate concentrations range from 2 to 200 μeq/l. Other dissolved anions are negligible compared to bicarbonate. Dissolved silica concentrations range from 2 to 260 μmol/l, comparable to total dissolved cation concentrations. The highest cation and silica concentrations were measured in moraine-sourced springs. Compositional remote sensing analysis identified alteration zones in the proglacial plains at both Collier and Diller indicating potential hydrated silica. This analysis is consistent with laboratory analysis of sediment samples, which indicate the presence of poorly crystalline phases weathering products, including hydrated silica. Weathered materials are preferentially deposited on moraines due to aeolian and glacial transport, as well as intra-moraine alteration, and at abandoned stream terraces due to fluvial transport. Geochemical measurements indicate that the predominant form of chemical weathering in these periglacial mafic systems is the carbonation of feldspar as well as reactive volcanic glass. The presence of poorly crystalline silicates, as indicated by remote sensing datasets and laboratory analysis, is consistent with rapid weathering of feldspars and glass and formation of Fe-Al-Si-bearing mineraloids in these proglacial valleys. This weathering regime has wide-ranging implications for atmospheric CO2 drawdown due to cold-climate volcanic rock weathering.

Rutledge, Alicia M.↗

DOE OSTI2019

Medium-Chain Fatty Acid Synthesis by “ Candidatus Weimeria bifida” gen. nov., sp. nov., and “ Candidatus Pseudoramibacter fermentans” sp. nov.

ABSTRACT Chain elongation is emerging as a bioprocess to produce valuable medium-chain fatty acids (MCFA; 6 to 8 carbons in length) from organic waste streams by harnessing the metabolism of anaerobic microbiomes. Although our understanding of chain elongation physiology is still evolving, the reverse β-oxidation pathway has been identified as a key metabolic function to elongate the intermediate products of fermentation to MCFA. Here, we describe two uncultured chain-elongating microorganisms that were enriched in an anaerobic microbiome transforming the residues from a lignocellulosic biorefining process. Based on a multi-omic analysis, we describe “ Candidatus Weimeria bifida” gen. nov., sp. nov., and “ Candidatus Pseudoramibacter fermentans” sp. nov., both predicted to produce MCFA but using different substrates. The analysis of a time series metatranscriptomic data set suggests that “ Ca . Weimeria bifida” is an effective xylose utilizer since both the pentose phosphate pathway and the bifid shunt are active. Furthermore, the metatranscriptomic data suggest that energy conservation during MCFA production in this organism is essential and occurs via the creation of an ion motive force using both the RNF complex and an energy-conserving hydrogenase. For “ Ca . Pseudoramibacter fermentans,” predicted to produce MCFA from lactate, the metatranscriptomic analysis reveals the activity of an electron-confurcating lactate dehydrogenase, energy conservation via the RNF complex, H 2 production for redox balance, and glycerol utilization. A thermodynamic analysis also suggests the possibility of glycerol being a substrate for MCFA production by “ Ca . Pseudoramibacter fermentans.” In total, this work reveals unknown characteristics of MCFA production in two novel organisms. IMPORTANCE Chain elongation by medium-chain fatty acid (MCFA)-producing microbiomes offers an opportunity to produce valuable chemicals from organic streams that would otherwise be considered waste. However, the physiology and energetics of chain elongation are only beginning to be studied, and many of these organisms remain uncultured. We analyzed MCFA production by two uncultured organisms that were identified as the main MCFA producers in a microbial community enriched from an anaerobic digester; this characterization, which is based on meta-multi-omic analysis, complements the knowledge that has been acquired from pure-culture studies. The analysis revealed previously unreported features of the metabolism of MCFA-producing organisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

REDEFINING THE BOUNDARIES OF INTERPLANETARY CORONAL MASS EJECTIONS FROM OBSERVATIONS AT THE ECLIPTIC PLANE

On 2015 January 6–7, an interplanetary coronal mass ejection (ICME) was observed at L1. This event, which can be associated with a weak and slow coronal mass ejection, allows us to discuss the differences between the boundaries of the magnetic cloud and the compositional boundaries. A fast stream from a solar coronal hole surrounding this ICME offers a unique opportunity to check the boundaries’ process definition and to explain differences between them. Using Wind and ACE data, we perform a complementary analysis involving compositional, magnetic, and kinematic observations providing relevant information regarding the evolution of the ICME as travelling away from the Sun. We propose erosion, at least at the front boundary of the ICME, as the main reason for the difference between the boundaries, and compositional signatures as the most precise diagnostic tool for the boundaries of ICMEs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

A digitizer based compact digital spectrometer for ion beam analysis using field programmable gate arrays and various energy algorithms

We report on the implementation of a compact multi-detector fully digital spectrometer and data acquisition system at a nuclear microprobe for ion beam analysis and imaging. The spectrometer design allows for system scalability with no restriction on the number of detectors. It consists of four-channel high-speed digitizer modules for detector signal acquisition and one low-speed digital-to-analog converter (DAC) module with two DAC channels and additional general purpose inputs/outputs to control ion beam scanning and data acquisition. Each digitizer module of the spectrometer provides its own Field Programmable Gate Array (FPGA) as digital signal processing unit to analyze detector signals as well as to synchronize the ion beam position in hard real-time. With the customized FPGA designs for all modules, all calculation intensive tasks are executed inside the modules, which reduces significantly the data stream to and CPU load on the control computer. To achieve an optimal energy resolution for all detector/preamplifier pulse shape characteristics, a user-definable infinite impulse response filter with high throughput for energy determination was implemented. The new spectrometer has an online data analysis feature, a compact size, and is able to process any type of detector signals such as particle induced x-ray emission, Rutherford backscattering spectrometry, or scanning transmission ion microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Nuclear Materials Process Modeling at the Y-12 National Security Complex

The Y-12 National Security Complex (Y-12) has implemented process modeling for various accountable nuclear materials operations that are performed throughout the plant. Using a discrete, event-based dynamic simulation program, key nuclear material streams are modeled, allowing Y-12 to effectively manage numerous points of interest within the plant’s production operations. Integration of the various material processes into a single, interdependent supply and demand model is one of the ongoing focuses within Y-12’s process modeling effort. The primary purpose of using dynamic simulation modeling is to allow for analysis of the nuclear materials inventories and forecasted supplies based on future demands. Analysis of these inventories includes capacity evaluation, bottleneck mitigation, and assessments of individual pieces of equipment to inform future facility investment decisions and associated project schedules. Modeling of the nuclear materials processes throughout the complex also allows for incorporation of changes relevant to production capabilities such as the upcoming transition of specific operations to the new Uranium Processing Facility. Prior to implementation of process modeling, Y-12 forecasted supply and demand of accountable nuclear materials streams using Microsoft Excel. With deterministic models such as Microsoft Excel, the annual forecasts, generated within data input condition parameters, can only provide a fixed point of data. Fixed data cannot simulate integrated material streams and account for the possibility of occurrences and other changes that dynamic simulations take into consideration. Y-12’s dynamic process modeling allows integrated simulations of multiple accountable nuclear materials processes, including supply and demand forecasting and analysis, and is a coordinated effort involving many steps of verification and validation (V&V), site briefings, testing, reporting, data mining, planning, and documentation that spans various programs throughout the Y-12 complex.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Zinc-Adeninate Metal–Organic Framework: A Versatile Photoluminescent Sensor for Rare Earth Elements in Aqueous Systems

Rare earth elements (REEs) are critically important for national security and advanced technologies. Consequently, significant effort has been devoted towards increasing REE domestic production, including the extraction of REEs from coal, coal combustion byproducts, and their associated waste streams such as acid mine drainage. Analytical methods for rapid quantification of REE content in aqueous phases can facilitate REE recovery through rapid identification of high-value waste streams. Here, we show that BioMOF-100 can be used as a fluorescent-based sensitizer for emissive REE ion detection in water, providing rapid (<10 min) analysis times and sensitive detection (parts-per-billion detection limits) for terbium, dysprosium, samarium, europium, ytterbium, and neodymium, even in the presence of acids or secondary metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Iterative map-making with two-level preconditioning for polarized cosmic microwave background data sets: A worked example for ground-based experiments

Context. An estimation of the sky signal from streams of time ordered data (TOD) acquired by the cosmic microwave background (CMB) experiments is one of the most important steps in the context of CMB data analysis referred to as the map-making problem. The continuously growing CMB data sets render the CMB map-making problem progressively more challenging in terms of computational cost and memory in particular in the context of ground-based experiments with their operational limitations as well as the presence of contaminants. Aims. We study a recently proposed, novel class of the Preconditioned Conjugate Gradient (PCG) solvers which invoke two-level preconditioners in the context of the ground-based CMB experiments. We compare them against the PCG solvers commonly used in the map-making context considering their precision and time-to-solution. Methods. We compare these new methods on realistic, simulated data sets reflecting the characteristics of current and forthcoming CMB ground-based experiments. We develop a divide-and-conquer implementation of the approach where each processor performs a sequential map-making for a subset of the TOD. Results. We find that considering the map level residuals, the new class of solvers permits us to achieve a tolerance that is better than the standard approach by up to three orders of magnitude, where the residual level often saturates before convergence is reached. This often corresponds to an important improvement in the precision of the recovered power spectra in particular on the largest angular scales. The new method also typically requires fewer iterations to reach a required precision and therefore shorter run times are required for a single map-making solution. However, the construction of an appropriate two-level preconditioner can be as costly as a single standard map-making run. Nevertheless, if the same problem needs to be solved multiple times, for example, as in Monte Carlo simulations, this cost is incurred only once, and the method should be competitive, not only as far as its precision is concerned but also its performance.

79 ASTRONOMY AND ASTROPHYSICS↗