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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Trace Element Sampling and Partitioning Modeling to Estimate Wastewater Composition and Treatment Performance at Coal Generators

The coal combusted at coal-fired power plants (CFPPs) contains several trace elements that impact human heath if released to the environment. Effective combinations of air pollution control devices (APCDs) and water pollution control devices (WPCDs) are critical to reducing these impacts. This work sampled pulverized CFPPs owned and operated by Louisville Gas & Electricity – Kentucky Utilities (LGE-KU) during baseload and cycling conditions. Next, an open-source and easy-to-implement trace element partitioning model was developed using publicly available datasets, literature studies of trace element partitioning, and sampling data to estimate trace element partitioning in APCDs to the gas, liquid, and solid phases exiting CFPPs. These estimates of the liquid phase trace element concentration in FGD wastewater were then used to estimate trace element behavior in WPCDs and evaluate treated wastewater effluent concentrations for compliance with the Effluent Limitation Guidelines (ELG) for the Steam Electric Generating Sector. Finally, cost estimates were developed for established and emerging wastewater treatment trains to identify the most cost-effective approaches for ELG compliance.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1979

Trace element release from estuarine sediments of South Mosquito Lagoon near Kennedy Space Center

Analytical partitioning of four trace metals in estuarine sediments collected from eight sites in South Mosquito Lagoon near Kennedy Space Center, in terms of four different categories was accomplished using four different extraction techniques. The concentrations of the four trace metals, Zn, Mn, Cd, and Cu, released in interstitial water extract, 1 N ammonium acetate extract, conc. HCl extract and fusion extract of sediments as well as their concentrations in water samples collected from the same location were determined using flame atomic absorption technique. From the analytical results the percentages of total amount of each metal distributed among four different categories, interstitial water phase, acetate extractable, acid extractable and detrital crystalline material, were determined. Our results suggest that analytical partitioning of trace metals in estuarine sediments may be used to study the mechanism of incorporation of trace metals with sediments from natural waters. A correlation between the seasonal variation in the concentration of acetate extractable trace metals in the sediment and similar variation in their concentration in water was observed. A mechanism for the release of trace metals from estuarine sediments to natural water is also suggested.

Menon, M. P.↗
NASA NTRS2003

Atmospheric Transport During the Transport and Chemical Evolution over the Pacific TRACE-P Experiment

Atmospheric transport over the Pacific Basin is described during NASA's Transport and Chemical Evolution Over the Pacific Experiment (TRACE-P) that was conducted between February - April 2001. The mission included extensive chemical sampling from two aircraft based primarily in Hong Kong and Yokota Air Base, Japan. Meteorological conditions during TRACE-P changed rapidly due to the seasonal winter/spring transition and the decay of prolonged ENSO cold phase (La Nina) conditions. To document these changes, TRACE-P was divided into two halves, and mean flow patterns during each half are presented and discussed. Important circulation features are the semi-permanent Siberian anticyclone and transient middle latitude cyclones that form near eastern Asia and then move eastward over the northern Pacific. Five-day backward trajectories from the various flight tracks show that air sampled by the aircraft had been transported from a variety of locations. Some parcels remained over the tropical western North Pacific during the entire period, while other important origins were Southeast Asia, Africa, and central Asia. Patterns of satellite-derived precipitation and lightning are described. TRACE-P occurs during a neutral to weak La Nina period of relatively cold sea surface temperatures in the tropical Pacific. Compared to climatology, the TRACE-P period exhibits deep convection located west of its typical position; however, tropospheric flow patterns do not exhibit a strong La Nina signal. Circulation patterns during TRACE-P are found to be generally similar to those during NASA's PEM WEST-B mission that occurred in the same region during February - March 1994.

Fuelberg, Henry E.↗
NASA NTRS2004

Robust Requirements Tracing via Internet Search Technology: Improving an IV and V Technique

There are three major objectives to this phase of the work. (1) Improvement of Information Retrieval (IR) methods for Independent Verification and Validation (IV&V) requirements tracing. Information Retrieval methods are typically developed for very large (order of millions - tens of millions and more documents) document collections and therefore, most successfully used methods somewhat sacrifice precision and recall in order to achieve efficiency. At the same time typical IR systems treat all user queries as independent of each other and assume that relevance of documents to queries is subjective for each user. The IV&V requirements tracing problem has a much smaller data set to operate on, even for large software development projects; the set of queries is predetermined by the high-level specification document and individual requirements considered as query input to IR methods are not necessarily independent from each other. Namely, knowledge about the links for one requirement may be helpful in determining the links of another requirement. Finally, while the final decision on the exact form of the traceability matrix still belongs to the IV&V analyst, his/her decisions are much less arbitrary than those of an Internet search engine user. All this suggests that the information available to us in the framework of the IV&V tracing problem can be successfully leveraged to enhance standard IR techniques, which in turn would lead to increased recall and precision. We developed several new methods during Phase II; (2) IV&V requirements tracing IR toolkit. Based on the methods developed in Phase I and their improvements developed in Phase II, we built a toolkit of IR methods for IV&V requirements tracing. The toolkit has been integrated, at the data level, with SAIC's SuperTracePlus (STP) tool; (3) Toolkit testing. We tested the methods included in the IV&V requirements tracing IR toolkit on a number of projects.

Hayes, Jane↗
NASA NTRS2005

Resistively-Heated Microlith-based Adsorber for Carbon Dioxide and Trace Contaminant Removal

An integrated sorber-based Trace Contaminant Control System (TCCS) and Carbon Dioxide Removal Assembly (CDRA) prototype was designed, fabricated and tested. It corresponds to a 7-person load. Performance over several adsorption/regeneration cycles was examined. Vacuum regenerations at effective time/temperature conditions, and estimated power requirements were experimentally verified for the combined CO2/trace contaminant removal prototype. The current paper details the design and performance of this prototype during initial testing at CO2 and trace contaminant concentrations in the existing CDRA, downstream of the drier. Additional long-term performance characterization is planned at NASA. Potential system design options permitting associated weight, volume savings and logistic benefits, especially as relevant for long-duration space flight, are reviewed. The technology consisted of a sorption bed with sorbent- coated metal meshes, trademarked and patented as Microlith by Precision Combustion, Inc. (PCI). By contrast the current CO2 removal system on the International Space Station employs pellet beds. Preliminary bench scale performance data (without direct resistive heating) for simultaneous CO2 and trace contaminant removal was reviewed in SAE 2004-01-2442. In the prototype, the meshes were directly electrically heated for rapid response and accurate temperature control. This allowed regeneration via resistive heating with the potential for shorter regeneration times, reduced power requirement, and net energy savings vs. conventional systems. A novel flow arrangement, for removing both CO2 and trace contaminants within the same bed, was demonstrated. Thus, the need for a separate trace contaminant unit was eliminated resulting in an opportunity for significant weight savings. Unlike the current disposable charcoal bed, zeolites for trace contaminant removal are amenable to periodic regeneration.

Roychoudhury, S.↗
NASA NTRS2007

Mise en Scene: Conversion of Scenarios to CSP Traces for the Requirements-to-Design-to-Code Project

The "Requirements-to-Design-to-Code" (R2D2C) project at NASA's Goddard Space Flight Center is based on deriving a formal specification expressed in Communicating Sequential Processes (CSP) notation from system requirements supplied in the form of CSP traces. The traces, in turn, are to be extracted from scenarios, a user-friendly medium often used to describe the required behavior of computer systems under development. This work, called Mise en Scene, defines a new scenario medium (Scenario Notation Language, SNL) suitable for control-dominated systems, coupled with a two-stage process for automatic translation of scenarios to a new trace medium (Trace Notation Language, TNL) that encompasses CSP traces. Mise en Scene is offered as an initial solution to the problem of the scenarios-to-traces "D2" phase of R2D2C. A survey of the "scenario" concept and some case studies are also provided.

Carter. John D.↗
NASA NTRS2015

A Rotor Tip Vortex Tracing Algorithm for Image Post-Processing

A neurite tracing algorithm, originally developed for medical image processing, was used to trace the location of the rotor tip vortex in density gradient flow visualization images. The tracing algorithm was applied to several representative test images to form case studies. The accuracy of the tracing algorithm was compared to two current methods including a manual point and click method and a cross-correlation template method. It is shown that the neurite tracing algorithm can reduce the post-processing time to trace the vortex by a factor of 10 to 15 without compromising the accuracy of the tip vortex location compared to other methods presented in literature.

Overmeyer, Austin D.↗
NASA NTRSDate not supplied

Trace Elemental Abundances in Calcium-Aluminum-Rich Inclusions in CV Chondrites

Introduction: Calcium-aluminum-rich inclusions (CAIs), are the first formed solids that define the age of the Solar System [1,2]. CAIs are thought to have condensed from nebular gas [3,4] within the first <1 Ma of Solar System formation [5,6]. CAIs have experienced numerous early Solar System processes including condensation, evaporation, melting, recrystallization, and aqueous alteration [e.g., 7]. The chemical, mineralogical, and textural diversity among CAIs results from a range of chemical and physical processes recorded during nebular and parent body epoch. This study aims to explore the mineralogical, textural, and chemical compositions of CAIs including the trace elemental abundances in CAI phases to determine the early Solar System processes recorded in them. Samples and Analytical Methods: We analyzed one CAI each from CV3 chondrites Northwest Africa (NWA) 5508 designated as ‘Saguaro’, and Northwest Africa (NWA) 12772 designated as ‘Hoopoe’. Back-scatter electron (BSE) images were collected using a Phenom XL scanning electron microscope (SEM) at the Lunar and Planetary Institute (LPI) and the JEOL JXA-8530F electron probe microanalyzer (EPMA) at Johnson Space Center (JSC)-NASA. Additionally, energy dispersive X-ray spectrometry (EDS) elemental maps of select areas for these samples were collected using a 15.0kV beam energy and a 40µA emission current. Using the EPMA, wavelength-dispersive X-ray spectroscopy (WDS) quantitative data were collected. In-situ trace element measurements for both CAIs were determined at JSC-NASA using a Photon Machines 193nm laser ablation system and a Thermo-Scientific Element-XR inductively coupled plasma mass spectrometer (ICP-MS). Analyses consisted of 30s ablations at 10Hz, spot sizes of 20-25µm, and a fluence of 6.0 J/cm2 for anorthite and melilite, and a 3.5 J/cm2 fluence for all other phases. NIST612 was used to correct for instrument drift, while BHVO-2g was used as a primary calibration standard. BCR-2g and in-house mineral standards were regularly measured as unknowns to ensure accuracy. Results: Saguaro is a coarse-grained CAI, ~11 x 6 mm in dimensions. Saguaro contains spinel, Al-rich pyroxene, anorthite, Mg-rich melilite, and minor perovskite in its interior and is therefore classified as a Type B CAI. Individual melilite grains shows normal compositional zoning with an Ak content ranging from ~24 to 54 with no apparent trend from the core to the edge of the CAI. The spinel appears euhedral and occurs both as clusters and as spinel palisades [8]. Two rim sequences surround most of the sample: the inner rim being a Wark-Lovering (WL) rim (~10-35 µm) containing pyroxene, spinel, and melilite (or anorthite), and the outer rim is a finer-grained, thicker (~100 µm), accretionary rim (Fig. 1). The mineral phases in Saguaro record an overall flat REE pattern with an average negative Eu anomaly in pyroxene, and an average positive Eu anomaly in anorthite and melilite respectively. Anorthite, melilite, and pyroxene have a minor depletion in Tm (Fig. 2). The Hoopoe CAI is a compact, coarse-grained ~6 × 4 mm in size. The major mineralogy includes hibonite, spinel, melilite, anorthite, and perovskite. Therefore, it is classified as a compact transitional type A and B. (?)zoning was observed in some hibonites. Individual melilite grains show both reverse and normal zoning, where the Ak content ranges from ~6- to 28. Melilite shows two distinct textures. One texture consisted of smooth melilite that appeared homogenous, while the second appeared to consist of many fine fractures. The spinel also often appears clustered. The WL-rim sequence surrounding Hoopoe is ~25 µm thick and composed of spinel, perovskite, hibonite, and melilite/anorthite. It is then partially surrounded by an outer accretionary rim (~75µm). Like before, refractory metal nuggets appeared concentrated near the WL rims. Other metal assemblages rich in Fe and Ni were also observed. All major mineral phases in Hoopoe display relatively flat REE patterns, except for varying Eu and Tm between phases (Fig. 2). There is a prominent negative Eu anomaly in perovskite and an average positive Eu anomaly in spinel, anorthite, and hibonite respectively (Fig. 2, 3). The mixed phases along the rim of the CAI also display a negative Eu anomaly, and all phases the CAI were depleted in Pb. Discussion: The CV3 CAIs analyzed in this study were classified based on their mineralogy and textures into Type A versus Type B CAIs [10]. Hibonite appears to be pseudomorphically replacing the spinel, (i.e., is hibonite in composition, but appears in the shape of spinel). Spinel palisades. The presence of spinel palisades present in Saguaro are consistent with the melting and recrystallization experienced by this CAI. Trace elemental analyses. Saguaro and Hoopoe display similar trace element patterns to each other, with both appearing generally flat, with anomalies in Eu, and Tm. Melilite and anorthite display positive Eu anomalies in both CAIs, in addition to the hibonite in Hoopoe (Fig. 2). The phases that are depleted in Eu are pyroxene and perovskite in both Saguaro and Hoopoe, respectively (Fig. 3). Given that Eu is volatile in reducing environments [11], this could possibly indicate reducing conditions at the time anorthite and melilite crystallized, with the gas they formed from containing Eu. As these CAIs continued to form, this gas as a result would become depleted in Eu. This also could be supported by the propensity of anorthite and melilite to take up Eu from its surroundings and incorporate it into their structure [12]. In addition, analyzing the assemblage of the phases in the Saguaro, melilite and anorthite (Eu enriched) often surround the pyroxene (Eu depleted) as they are crystallized. This intergrowth of phases and the proximity of the phases would support that the Eu is being incorporated into some phases, preventing it from incorporating into other. Trace elemental analyses of the CAI rims will be evaluated in more detail, as they are complicated by the transient signal being composed of a mixture of mineral phases. Broadly, however, the patterns in the rims of both CAIs are comparable to each other, and for Hoopoe, to the mixed phase patterns in the core (Fig. 3). Other studies have found that CAI rims can be depleted in Ce and Yb [13], however we did not observe these anomalies in the two CAIs discussed here. Given their similarity, the trace elemental analyses of the mixed interior (i.e. core) and rim phases could be interpreted as forming from similar, if not the same, reservoirs. The REE abundance between the rim and core of Hoopoe are also similar, indicating they may have formed from a gas of the same or similar composition. Acknowledgments: We thank the ASU Center for Meteorite Studies for loaning the samples used in this work and Tabb Prissel for his assistance with the analysis. Mouti Al-Hashimi thanks Sam Crossley and Cyrena Goodrich for their help with the LPI SEM training. This work was supported by the LPI Summer Intern Program in Planetary Science and the LPI Cooperative Agreement. References: [1] Connelly J.N. (2012) Science, 338, 651-655. [2] MacPherson G. J. (2014) Treatise on Geochem., 2, 139-179. [3] Grossman L. (1972) GCA, 36, 597-619. [4] Ebel, D.S. (2006) Meteorites and the Early Solar System II (D. S. Lauretta & H. Y. McSween, Eds.) 253-277. [5] MacPherson G. J. (2012) Earth Planet. Sci. Lett., 331-332, 43-54. [6] MacPherson G.J. (2017) GCA, 201, 65-82. [7] Krot A.N. (1995) Meteoritics & Planet. Sci., 30, 748-775. [8] Wark and Lovering (1982) GCA, 46, 2595-2607. [9] Palme H. and Jones A. (2003) Treatise on Geochemistry (H. D. Holland and K. K. Turekian Eds.), 1, 41-61. [10] Grossman L. (1980) Ann. Rev. Earth Planet. Sci., 8, 559-608. [11] Floss C. et al. (1996) GCA, 60, 1975-1997. [12] Mason B. and Martin P. M. (1974) Earth Planet. Sci. Lett., 22, 141-144. [13] Wark B. and Boynton W. V. (2001) Meteoritics & Planet. Sci., 36, 1135-1166.

X Mouti↗
DOE OSTI2022

Dynamic Responses of Trace Metal Bioaccessibility to Fluctuating Redox Conditions in Wetland Soils and Stream Sediments

Natural aquatic systems undergo fluctuating redox conditions due to microbial activity, varying water saturation levels, and nutrients dynamics. With fluctuating redox conditions, trace metals can mobilize or sequester in response to changes in iron and sulfur speciation and the concentrations and lability of organic carbon. This study examined the effect of redox fluctuations on trace metal mobility in samples collected from two different natural aquatic systems: riparian wetlands and a stream. The wetland soils contained low sulfur and total Fe contents as compared to stream sediments. The mineral composition at both sites was dominated by quartz. We incubated water-saturated soils under three cycles of anoxic-oxic conditions (τanoxic:τoxic = 3) spanning 24 days and monitored the change in dissolved and bioavailable metal concentrations. For both natural systems, reduction of iron oxides under anoxic conditions caused Co and Zn release. In contrast, oxidation of sulfides mobilized Cu under oxic conditions in both sites. In wetland soils, dissolution of Fe (hydr)oxides increased Ni solubility; however, in stream sediments, Ni release occurred when sulfides or organic matter were oxidized. For stream sediments, each subsequent redox cycle increased the bioavailability of trace metals. Redox fluctuations in wetland soils increased bioavailable Zn and Cu and decreased bioavailable Ni and Co. This study illustrates that different trace metals display distinct bioavailability patterns during redox fluctuations in natural environments. The biogeochemical cycling of nutrients in systems with redox fluctuations may be influenced by these trace metal availability patterns in addition to the availability of electron donors and acceptors.

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

Results from a synthetic model of the ITER XRCS-Core diagnostic based on high-fidelity x-ray ray tracing

A high-fidelity synthetic diagnostic has been developed for the ITER core x-ray crystal spectrometer diagnostic based on x-ray ray tracing. This synthetic diagnostic has been used to model expected performance of the diagnostic, to aid in diagnostic design, and to develop engineering tolerances. The synthetic model is based on x-ray ray tracing using the recently developed xicsrt ray tracing code and includes a fully three-dimensional representation of the diagnostic based on the computer aided design. The modeled components are: plasma geometry and emission profiles, highly oriented pyrolytic graphite pre-reflectors, spherically bent crystals, and pixelated x-ray detectors. Plasma emission profiles have been calculated for Xe 44+ , Xe 47+ , and Xe 51+ , based on an ITER operational scenario available through the Integrated Modelling & Analysis Suite database, and modeled within the ray tracing code as a volumetric x-ray source; the shape of the plasma source is determined by equilibrium geometry and an appropriate wavelength distribution to match the expected ion temperature profile. All individual components of the x-ray optical system have been modeled with high-fidelity producing a synthetic detector image that is expected to closely match what will be seen in the final as-built system. Particular care is taken to maintain preservation of photon statistics throughout the ray tracing allowing for quantitative estimates of diagnostic performance.

47 OTHER INSTRUMENTATION↗
NASA NTRS2023

Automated Machine Learning to Evaluate the Information Content of Tropospheric Trace Gas Columns for Fine Particle Estimates Over India: A Modeling Testbed

India is largely devoid of high-quality and reliable on-the-ground measurements of fine particulate matter (PM 2.5 ). Ground-level PM 2.5 concentrations are estimated from publicly available satellite Aerosol Optical Depth (AOD) products combined with other information. Prior research has largely overlooked the possibility of gaining additional accuracy and insights into the sources of PM using satellite retrievals of tropospheric trace gas columns. We evaluate the information content of tropospheric trace gas columns for PM 2.5 estimates over India within a modeling testbed using an Automated Machine Learning (AutoML) approach, which selects from a menu of different machine learning tools based on the data set. We then quantify the relative information content of tropospheric trace gas columns, AOD, meteorological fields, and emissions for estimating PM 2.5 over four Indian sub-regions on daily and monthly time scales. Our findings suggest that, regardless of the specific machine learning model assumptions, incorporating trace gas modeled columns improves PM 2.5 estimates. We use the ranking scores produced from the AutoML algorithm and Spearman’s rank correlation to infer or link the possible relative importance of primary versus secondary sources of PM 2.5 as a first step toward estimating particle composition. Our comparison of AutoML-derived models to selected baseline machine learning models demonstrates that AutoML is at least as good as user-chosen models. The idealized pseudo-observations (chemical-transport model simulations) used in this work lay the groundwork for applying satellite retrievals of tropospheric trace gases to estimate fine particle concentrations in India and serve to illustrate the promise of AutoML applications in atmospheric and environmental research.

Machine learning↗
DOE OSTI2024

Trace metal transfer to passerines inhabiting wastewater treatment wetlands

Wastewater treatment wetlands are cost-effective strategies for remediating trace metals in industrial effluent. However, biogeochemical exchange between wastewater treatment wetlands and adjacent environments provides opportunities for trace metals to cycle in surrounding ecosystems. The transfer of trace metals to wildlife inhabiting treatment wetlands must be considered when evaluating wetland success. Using passerine birds as bioindicators, we conducted a multi-tissue analysis to investigate the mobilization of zinc, copper, and lead derived from wastewater to terrestrial wildlife in treatment wetlands and surrounding habitat. In addition, we evaluate the strength of relationships between metal concentrations in non-lethal (blood and feathers) and lethal (muscle and liver) sample types for estimation of toxicity risk. From July 2020 to August 2021, 177 passerines of seven species were captured at two wetlands constructed to treat industrial wastewater and two reference wetlands in the coastal plain of South Carolina. Feather, blood, liver, and muscle samples from each bird were analyzed for fourteen metals using inductively coupled plasma mass spectrometry and direct mercury analysis. Passerines inhabiting wastewater treatment wetlands accumulated higher concentrations of zinc in liver, copper in blood, and lead in feathers than passerines in reference wetlands, but neither blood nor feather concentrations were correlated with internal tissue concentrations. Of all the detected metals, only mercury in the blood showed a strong predictive relationship with mercury in internal tissues. This study indicates that trace metals derived from wastewater are bioavailable and exported to terrestrial wildlife and that passerine biomonitoring is a valuable tool for assessing metal transfer from treatment wetlands. Furthermore, regular blood sampling can reveal proximate trace metal exposure but cannot predict internal body burdens for most metals.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2024

Inhalation of Trace Metals in Secondhand and Thirdhand Tobacco Smoke Can Result in Increased Health Risks

Here, the presence of toxic metals in tobacco smoke is well documented. However, few studies have quantified trace metals in secondhand smoke (SHS) and thirdhand smoke (THS). Their presence in indoor air can contribute to nonsmokers’ exposures and health effects. In this study, emission and deposition rates of toxic trace metals were determined, and their airborne concentration in typical indoor scenarios was predicted. PM 2.5 was collected on Teflon-coated filters at various times following a smoking event in a room-sized chamber over a 43 h period. The concentration of 28 trace metals was determined by extraction and analysis using inductively coupled plasma-triple quadrupole-mass spectrometry (ICP-QQQ-MS). Emission and indoor deposition rates of cadmium, arsenic, chromium, manganese, beryllium and selenium were determined, and used to predict concentrations expected in a smokers’ home and a smoking bar. In most of the considered scenarios, average indoor concentrations of Cd, As, and Cr exceeded their corresponding cancer risk thresholds and, in some cases, also noncancer reference exposure levels, more than 3 h after smoking ended. The fraction of cadmium that remained airborne was significantly higher than those of other metal traces and that of PM 2.5 , suggesting an association of Cd traces with small particles.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Coupling TRACE with nodal neutronics code Ants using the Exterior Communications Interface and VTT's multi-physics driver Cerberus

In this paper a recently developed coupling between system code TRACE and nodal neutronics code Ants is presented. The TRAC/RELAP Advanced Computational Engine (TRACE) is a reactor system code developed by U.S. Nuclear Regulatory Commission (NRC). The code has been designed to analyse loss-of-coolant accidents (LOCAs), operational transients and other accident scenarios in light water reactors. Ants is the reduced order nodal neutronics code of the Kraken framework. The diffusion solution method in Ants is based on the Analytic Function Expansion Nodal method (AFEN) and Flux Expansion Nodal Method (FENM). Rectangular, hexagonal and triangular geometries are supported. Both steady state and burnup problems including micro-depletion can be simulated. The coupling is implemented using VTT's multi-physics driver Cerberus and the Exterior Communications Interface (ECI) which is supplied with TRACE and enables the coupling of TRACE without source code modifications. The main focus in the paper is on describing the TRACE-Ants coupling in detail in order to share to other code developers what we have learned from the ECI based coupling process. The coupled code system is briefly tested by simulating a simple transient in a SMR core initiated by control rod movement. The results of the test calculation look reasonable and more complicated test cases will be modelled in the near future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Effect of fluctuating redox conditions on trace metal release from wetland soils from South Carolina and stream sediments from Tennessee

Natural aquatic systems undergo fluctuating redox conditions due to microbial activity, varying water saturation levels, and nutrients dynamics. With fluctuating oxic and anoxic conditions, trace metals can be mobilized or sequestered in response to changes in iron and sulfur speciation and the concentrations and lability of organic carbon. We conducted a systematic laboratory-based microcosm study to examine the effect of redox fluctuations on trace metal mobility in samples collected from two different natural aquatic systems: riparian wetlands and a stream. We incubated water-saturated soils under three cycles of anoxic-oxic conditions (τanoxic:τoxic = 3) spanning 24 days and monitored the change in dissolved and bioavailable metal (copper (Cu), nickel (Ni), zinc (Zn), cobalt (Co), iron (Fe), and manganese (Mn)) concentrations. The dataset includes the results of the variation in metal concentrations due to redox fluctuations in wetland soils and stream sediments. Additionally, the variation in the bioavailable concentration of metals obtained using passive samplers based on diffuse gradient in thin-films technique is included in the dataset. We have also reported the change in the pH values and dissolved oxygen concentrations in the microcosms during the entire study of 24 days. The dataset also contains the dissolved organic carbon and sulfate concentrations, and the data on fractions of metals bound to reducible and oxidizable phases. For materials from both the wetlands and the stream, anoxic conditions favored Co and Zn release, which corresponded with the reductive dissolution of iron oxides. In contrast, dissolved Cu concentrations increased under oxic conditions for both sites and correlated positively with the release of sulfate. In wetland soils, dissolution of Fe (hydr)oxides increased Ni solubility; however, in stream sediments, Ni release occurred when sulfides or organic matter were oxidized. For stream sediments, each subsequent redox cycle increased the bioavailability of trace metals. Upon redox fluctuations in wetland soils, the bioavailability of Zn and Cu increased, whereas bioavailable Ni and Co decreased. This study illustrates that different trace metals display distinct bioavailability patterns during oxic-anoxic fluctuations in natural environments. The biogeochemical cycling of carbon and nitrogen in systems with redox fluctuations may be influenced by these patterns in trace metal availability in addition to the availability of electron donors and acceptors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Exploring the Impact of N Solubility and Trace Elements on the Creep Properties of P92 Steel

Trace elements can have major consequences on the properties of creep resistant martensitic steels. To better understand the changes in microstructure and mechanical performance associated with the variation of trace elements and enable design of steels operating at more demanding conditions, we formulated three versions of P92 within the specified allowable N, B, C and Si ranges. Different service conditions were explored, and >80% decrease in creep life was observed at 625°C 155MPa for the highest B and N containing alloy. Multiscale characterization (OM, SEM, TEM) revealed key changes due to the trace element variation. The high trace content alloy formed deleterious BN precipitates with morphology that would promote crack nucleation, but also formed higher fractions of beneficial MX precipitates. The alloy with the lowest trace content showed the best creep performance – a result of the refined precipitate populations and the absence of large-scale inclusions and BN precipitates.

Antonov, Stoichko↗
NASA NTRS1977

Test of a model for trace element partition during closed-system solidification of a silicate liquid

Trace-element concentrations in separated minerals and rock fragments from a coarsely crushed and sieved sample of medium-grained lunar basalt are determined by high-precision instrumental neutron activation analysis for three main purposes. These are: (1) to test a previously proposed model for describing trace-element behavior during solidification of a silicate liquid under conditions of a closed system; (2) to compare trace-element concentrations among different size fractions of a comminuted basalt; and (3) to investigate small-scale heterogeneity within a single medium-grained basalt. It is found that an excellent mass balance for the whole rock is attained in terms of the trace-element concentrations of the component minerals and mesostasis, that the mixing model describing this mass balance yields a superior modal analysis for the whole rock, and that different size fractions of the coarsely crushed basalt vary in mineral composition. The closed-system model is shown to account properly for the average behavior of the trace elements during solidification of the basalt, and values of distribution coefficients are obtained for incompatible elements in that rock.

Haskin, L. A.↗
NASA NTRS1983

Kinetic effects on trace element partitioning

A potential difficulty regarding the application of trace element abundance data to problems in igneous petrogenesis is related to the possibility that partitioning of trace elements among minerals and melt may not be an equilibrium process. It may rather be controlled by kinetic processes, specifically the interplay between crystal growth and diffusion of the trace elements in crystals and melt. The present investigation has the objective to quantify kinetic effects on trace element partitioning. Crystals of olivine, pyroxene, and plagioclase were grown rapidly from synthetic melts resembling naturally-occurring mafic melts and doped with La, Sm, and Lu to quantify the magnitude of the effect of crystal growth rate on concentration of excluded trace elements. Olivine melt partitioning failed to show any appreciable kinetic effects, while diopside/melt distribution coefficients increased by 70 percent when the crystals grew very rapidly.

Lindstrom, D. J.↗