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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Nuclear Data Sheets for A = 58

The evaluated spectroscopic data are presented for known nuclides of mass 58 (Ca,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn). Excited-state data are nonexistent for {sup 58}Ca, {sup 58}Sc, and {sup 58}Zn; and very scarce for {sup 58}Ti and {sup 58}V, with only one tentative level in each case. Except for half-lives, no other radioactive decay data are available for the decay of {sup 58}Sc and {sup 58}Ti. The radioactive decays of {sup 58}V, {sup 58}Cr and {sup 58}Zn are not considered as well established. Superdeformed structures are known in {sup 58}Ni (two bands) and in {sup 58}Cu (one band). Prompt proton decay of high-spin states in 58Ni for eight levels and prompt {alpha} decay for two states have been identified. In {sup 58}Cu, one high-spin state decays by prompt proton emission. Very complex high-spin structures are now known for {sup 58}Ni from the work by 2009Jo03.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Chromium isotopes as indicators of hexavalent chromium reduction

This is the final report for a university research project which advanced development of a new technology for identifying chemical reduction of hexavalent chromium contamination in groundwater systems. Reduction renders mobile and toxic hexavalent chromium immobile and less toxic. The new method uses stable isotope ratio measurements, which are made using multicollector ICP-mass spectrometry. The main objectives of this project were completed during the project period and two peer-reviewed articles were published to disseminate the information gained.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Chromium isotope fractionation during reduction of Chromium(VI) by Iron(II/III)-bearing clay minerals

Chromium stable isotope ratios are used to trace the reduction of Cr(VI) to Cr(III) in both ancient and modern systems. However, quantitative interpretation of Cr isotopic signatures has been stymied by the large variability in isotopic fractionation factors for Cr(VI) reduction by different reductants. Here we determine Cr isotope fractionation factors during Cr(VI) reduction by Fe(II/III)-bearing clay minerals, which are abundant in subsurface environments. Several variables were tested: pH, total Fe content of the clay, and the fraction of reduced Fe within the clay (Fe(II)/Fe(total)). The latter controls the standard reduction potential of the clay. Our results demonstrate that neither pH nor total Fe content of the clay have major effects on isotopic fractionation. In contrast, as the effective standard reduction potential of the clay and thus the standard free energy of Cr(VI) reduction become more negative, Cr isotope fractionation factors decrease in magnitude from - 4.9 to -1.3‰ according to a linear free energy relationship. This linear free energy relationship can be predicted from Marcus electron transfer theory and allows first-order predictions of Cr isotope fractionation factors to be made from the standard reduction potential or Fe(II)/Fe(total) of a clay, potentially improving our ability to model Cr isotope signatures in geochemical systems. Chromium is the first isotope system to show such a linear free energy relationship over a diverse range of reductants, including both aqueous and solid-phase reductants, and may provide a model for determining other redox-driven kinetic isotope effects in environmentally important isotope systems.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Development of Cr, Se, U, Sb, and Te isotopes as indicators of redox reactions, contaminant fate, and contaminant transport in aqueous systems: A review

Cr, Se, U, Sb, and Te are toxic, redox-active elements that are more mobile and environmentally problematic in their oxidized forms, and less mobile and bioavailable in their reduced forms. This chapter reviews the development of Cr, Se, U, Sb, and Te isotope ratio measurements as new indicators of redox reactions and contaminant migration. Reliable analytical methods exist, but are still evolving. Understanding of isotopic fractionation induced by various (bio)geochemical processes has been explored in dozens of publications, yet is far from complete: Reduction reactions, the major driver of isotopic variation, have been relatively well studied. However, the magnitude of fractionation is variable and the systematics of that variation are still being explored. Isotopic fractionation induced by oxidation reactions is not well understood. Non-redox reactions, which involve smaller changes in bonding of these elements, tend to induce less isotopic fractionation, but can nonetheless cause significant isotopic shifts. Field applications of Cr, Se, U isotope ratios have demonstrated that they are useful as indicators of reduction in natural systems. A few studies suggest they are also useful as indicators of oxidation and contaminant sources. The physical and chemical complexity of groundwater systems hinders accurate quantitative interpretation of Cr, Se, U isotope data using simple models. Numerical models have been developed that capture the behavior of complex, coupled systems and enable the most effective extraction of information from field data sets.

58 GEOSCIENCES↗
DOE OSTI2012

Differential Isotopic Fractionation during Cr(VI) Reduction by an Aquifer-Derived Bacterium under Aerobic versus Denitrifying Conditions

We studied Cr isotopic fractionation during Cr(VI) reduction by Pseudomonas stutzeri strain RCH2. Finally, despite the fact that strain RCH2 reduces Cr(VI) cometabolically under both aerobic and denitrifying conditions and at similar specific rates, fractionation was markedly different under these two conditions (ε was ~2‰ aerobically and ~0.4‰ under denitrifying conditions).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Hydrologic Model Analyses for Decision Support at the Los Alamos National Laboratory Site - 18363

Modeling hydrologic flow and transport in the subsurface presents a number of challenges including large datasets that contain limited information about the properties of the subsurface and models with a large number of parameters characterizing the properties of the subsurface and the ambient hydrologic conditions (e.g., groundwater recharge). This, in turn, leads to substantial uncertainty in predictions about quantities of interest (e.g., the concentration of a contaminant at points of compliance). We present a number of methods and tools that have recently been developed to address these problems. The model calibration tools are capable of assimilating large datasets (for example, on the order of 1,000,000 model calibration targets) into numerical models, calibrating models with a large number of model parameters (on the order of 1,000,000), or both. These tools leverage recently developed methods in numerical linear algebra such as matrix-free methods and randomized matrix sketching. The uncertainty quantification tools are highly-parallel and enable us to robustly quantify the uncertainties in model parameters (and therefore uncertainty in quantities of interest). Having these capabilities in model analysis tools enables more informed decision making related to remediation of groundwater contaminants. The model analyses that we present are related to the Los Alamos National Laboratory (LANL) chromium site. The analyses are performed by MADS (Model Analysis and Decision Support; http://mads.lanl.gov). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

Combined Application of QEM-SEM and Hard X-ray Microscopy to Determine Mineralogical Associations and Chemcial Speciation of Trace Metals

We describe the application of quantitative evaluation of mineralogy by scanning electron microscopy in combination with techniques commonly available at hard X-ray microprobes to define the mineralogical environment of a bauxite residue core segment with the more specific aim of determining the speciation of trace metals (e.g., Ti, V, Cr, and Mn) within the mineral matrix. Successful trace metal speciation in heterogeneous matrices, such as those encountered in soils or mineral residues, relies on a combination of techniques including spectroscopy, microscopy, diffraction, and wet chemical and physical experiments. Of substantial interest is the ability to define the mineralogy of a sample to infer redox behavior, pH buffering, and mineral-water interfaces that are likely to interact with trace metals through adsorption, coprecipitation, dissolution, or electron transfer reactions. Quantitative evaluation of mineralogy by scanning electron microscopy coupled with micro-focused X-ray diffraction, micro-X-ray fluorescence, and micro-X-ray absorption near edge structure (mXANES) spectroscopy provided detailed insights into the composition of mineral assemblages and their effect on trace metal speciation during this investigation. In the sample investigated, titanium occurs as poorly ordered ilmenite, as rutile, and is substituted in iron oxides. Manganese's spatial correlation to Ti is closely linked to ilmenite, where it appears to substitute for Fe and Ti in the ilmenite structure based on its mXANES signature. Vanadium is associated with ilmenite and goethite but always assumes the +4 oxidation state, whereas chromium is predominantly in the +3 oxidation state and solely associated with iron oxides (goethite and hematite) and appears to substitute for Fe in the goethite structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

TRENDS IN {sup 44}Ti AND {sup 56}Ni FROM CORE-COLLAPSE SUPERNOVAE

We compare the yields of {sup 44}Ti and {sup 56}Ni produced from post-processing the thermodynamic trajectories from three different core-collapse models-a Cassiopeia A progenitor, a double shock hypernova progenitor, and a rotating two-dimensional explosion-with the yields from exponential and power-law trajectories. The peak temperatures and densities achieved in these core-collapse models span several of the distinct nucleosynthesis regions we identify, resulting in different trends in the {sup 44}Ti and {sup 56}Ni yields for different mass elements. The {sup 44}Ti and {sup 56}Ni mass fraction profiles from the exponential and power-law profiles generally explain the tendencies of the post-processed yields, depending on which regions are traversed by the model. We find that integrated yields of {sup 44}Ti and {sup 56}Ni from the exponential and power-law trajectories are generally within a factor two or less of the post-process yields. We also analyze the influence of specific nuclear reactions on the {sup 44}Ti and {sup 56}Ni abundance evolution. Reactions that affect all yields globally are the 3{alpha}, p(e{sup -}, {nu}{sub e})n and n(e{sup +},{nu}-bar{sub e})p. The rest of the reactions are ranked according to their degree of impact on the synthesis of {sup 44}Ti. The primary ones include {sup 44}Ti({alpha}, p){sup 47}V, {sup 40}Ca({alpha}, {gamma}){sup 44}Ti, {sup 45}V(p, {gamma}){sup 46}Cr, {sup 40}Ca({alpha}, p){sup 43}Sc, {sup 17}F({alpha}, p){sup 20}Ne, {sup 21}Na({alpha}, p){sup 24}Mg, {sup 41}Sc(p, {gamma}){sup 42}Ti, {sup 43}Sc(p, {gamma}){sup 44}Ti, {sup 44}Ti(p, {gamma}){sup 45}V, and {sup 57}Ni(p, {gamma}){sup 58}Cu, along with numerous weak reactions. Our analysis suggests that not all {sup 44}Ti need to be produced in an {alpha}-rich freeze-out in core-collapse events, and that reaction rate equilibria in combination with timescale effects for the expansion profile may account for the paucity of {sup 44}Ti observed in supernova remnants.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Two- and Three-Dimensional Depiction of Subsurface Geology Using Commercial Software for Support of Groundwater Contaminant Fate and Transport Analysis - 13345

Groundwater contamination by hexavalent chromium and other nuclear reactor operation-related contaminants has resulted in the need for groundwater remedial actions within the Hanford Site reactor areas (the Hanford Site 100 Area). The large geographic extent of the resultant contaminant plumes requires an extensive level of understanding of the aquifer structure, characteristics, and configuration to support assessment and design of remedial alternatives within the former 100-D, 100-H, and 100-K reactor areas. The authors have prepared two- and three-dimensional depictions of the key subsurface geologic structures at two Hanford Site reactor operable units (100-K and 100-D/H). These depictions, prepared using commercial-off-the-shelf (COTS) visualization software, provide a basis for expanding the understanding of groundwater contaminant migration pathways, including identification of geologically-defined preferential groundwater flow pathways. These identified preferential flow pathways support the conceptual site model and help explain both historical and current contaminant distribution and transport. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

The effect of f[subscript O2] on the partitioning and valence of V and Cr in garnet/melt pairs and the relation to terrestrial mantle V and Cr content

Chromium and vanadium are stable in multiple valence states in natural systems, and their distribution between garnet and silicate melt is not well understood. Here, the partitioning and valence state of V and Cr in experimental garnet/melt pairs have been studied at 1.8-3.0 GPa, with variable oxygen fugacity between IW-1.66 and the Ru-RuO{sub 2} (IW+9.36) buffer. In addition, the valence state of V and Cr has been measured in several high-pressure (majoritic garnet up to 20 GPa) experimental garnets, some natural megacrystic garnets from the western United States, and a suite of mantle garnets from South Africa. The results show that Cr remains in trivalent in garnet across a wide range of oxygen fugacities. Vanadium, on the other hand, exhibits variable valence state from 2.5 to 3.7 in the garnets and from 3.0 to 4.0 in the glasses. The valence state of V is always greater in the glass than in the garnet. Moreover, the garnet/melt partition coefficient, D(V), is highest when V is trivalent, at the most reduced conditions investigated (IW-1.66 to FMQ). The V{sup 2.5+} measured in high P-T experimental garnets is consistent with the reduced nature of those metal-bearing systems. The low V valence state measured in natural megacrystic garnets is consistent with f{sub O{sub 2}} close to the IW buffer, overlapping the range of f{sub O{sub 2}} measured independently by Fe{sup 2+}/Fe{sup 3+} techniques on similar samples. However, the valence state of V measured in a suite of mantle garnets from South Africa is constant across a 3 log f{sub O{sub 2}} unit range (FMQ-1.8 to FMQ-4.5), suggesting that the valence state of V is controlled by the crystal chemistry of the garnets rather than f{sub O{sub 2}} variations. The compatibility of V and Cr in garnets and other deep mantle silicates indicates that the depletion of these elements in the Earth's primitive upper mantle could be due to partitioning into lower mantle phases as well as into metal.

58 GEOSCIENCES↗
DOE OSTI2012

ORNL Resolved Resonance Covariance Generation for ENDF/B-VII.1

Resonance-parameter covariance matrix (RPCM) evaluations in the resolved resonance regionwere done at the Oak Ridge National Laboratory (ORNL) for the chromium isotopes, titanium isotopes, {sup 19}F, {sup 58}Ni, {sup 60}Ni, {sup 35}Cl, {sup 37}Cl, {sup 39}K, {sup 41}K, {sup 55}Mn, {sup 233}U, {sup 235}U, {sup 238}U, and {sup 239}Pu using the computer code SAMMY. The retroactive approach of the code SAMMY was used to generate the RPCMs for {sup 233}U. For {sup 235}U, the approach used for covariance generation was similar to the retroactive approach with the distinction that real experimental data were used as opposed to data generated from the resonance parameters. RPCMs for {sup 238}U and {sup 239}Pu were generated together with the resonance parameter evaluations. The RPCMs were then converted in the ENDF format using the FILE32 representation. Alternatively, for computer storage reasons, the FILE32 was converted in the FILE33 cross section covariance matrix (CSCM). Both representations were processed using the computer code PUFF-IV. This paper describes the procedures used to generate the RPCM and CSCM in the resonance region for ENDF/B-VII.1. The impact of data uncertainty in nuclear reactor benchmark calculations is also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Atomic modeling for the initial stage of chromium passivation

The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. In this work, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The measured limiting potentials are in reasonable agreement with passivation potentials observed via experiment.

58 GEOSCIENCES↗
DOE OSTI2013

Development of Surface Complexation Models of Cr(VI) Adsorption on Soils, Sediments and Model Mixtures of Kaolinite, Montmorillonite, γ-Alumina, Hydrous Manganese and Ferric Oxides and Goethite

Hexavalent chromium is a highly toxic contaminant that has been introduced into aquifers and shallow sediments and soils via many anthropogenic activities. Hexavalent chromium contamination is a problem or potential problem in the shallow subsurface at several DOE sites, including Hanford, Idaho National Laboratory, Los Alamos National Laboratory and the Oak Ridge Reservation (DOE, 2008).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chromium isotopes in an acidic fluvial system: Implications for modern and ancient Cr isotope records

Chromium is an important redox-active element, with significant Cr isotope fractionations driven by redox transformations in the natural environment and quantified through laboratory experiments. Recent work has demonstrated that non-redox-driven transformations can also produce small variations in Cr isotopes, but the role of these processes in controlling environmental Cr isotope variations remains unclear. The highly acidic but biologically diverse acid rock drainage system in Río Tinto, Spain (and affiliated rivers) provides a unique opportunity to examine how non-redox-related processes can substantially affect the isotopic composition of Cr in a natural system. Our results suggest that under conditions where Cr redox transformations are obviated, Cr cycling is largely controlled by formation of Fe-oxyhydroxides and Fe-hydroxysulfates, Cr adsorption, and Cr speciation, with little apparent Cr isotope fractionation between source materials, waters, and sediments. Moderate Cr isotope shifts, however, may be the result of non-redox processes, including adsorption to organic ligands and potentially biological uptake. These results add to a growing body of evidence for the importance of non-redox transformations in contributing to environmental Cr isotope variations, with implications for the use of chromium isotopes in studies of sedimentary Cr isotope records. In particular, this study is a validation of the potential for sulfide weathering in the Proterozoic to deliver relatively unfractionated Cr isotopes to the ocean, despite rising and sustained high oxygen levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Reactivity of iron-rich phyllosilicates with uranium and chromium through redox transition zones

This project performed thermodynamic, kinetic, and mineral structural studies on the reactivity of phyllosilicate Fe(II/III) with metal-reducing bacteria, and with two important poly-valent DOE contaminants (chromium and uranium) that show high mobility in their oxidized state. We focused on Fe-bearing phyllosilicates because these are important components of the reactive, fines fraction of Hanford, Oak Ridge, and Idaho National Laboratory sediments. Iron-bearing phyllosilicates strongly influence the redox state and mobility of Cr and U because of their limited hydraulic conductivity, high specific surface area, and redox reactivity. This was a collaborative project between Penn State (W.D. Burgos – PI), Miami University (H. Dong – Co-PI), and Argonne National Laboratory (K. Kemner and M. Boyanov – Co-PIs). Penn State and Miami University were funded together but separately from ANL. This report summarizes research findings and publications produced by Penn State and Miami University.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Isotope anomalies in the FE-group elements in meteorites and connections to nucleosynthesis in AGB stars

We study the effects of neutron captures in AGB stars on “Fe-group” elements, with an emphasis on Cr, Fe, and Ni. These elements show anomalies in {sup 54}Cr, {sup 58}Fe, and {sup 64}Ni in solar system materials, which are commonly attributed to supernovae (SNe). However, as large fractions of the interstellar medium (ISM) were reprocessed in AGB stars, these elements were reprocessed, too. We calculate the effects of such reprocessing on Cr, Fe, and Ni through 1.5 M{sub ⊙} and 3 M{sub ⊙} AGB models, adopting solar and 1/3 solar metallicities. All cases produce excesses of {sup 54}Cr, {sup 58}Fe, and {sup 64}Ni, while the other isotopes are little altered; hence, the observations may be explained by AGB processing. The results are robust and not dependent on the detailed initial isotopic composition. Consequences for other “Fe group” elements are then explored. They include {sup 50}Ti excesses and some production of {sup 46,47,49}Ti. In many circumstellar condensates, Ti quantitatively reflects these effects of AGB neutron captures. Scatter in the data results from small variations (granularity) in the isotopic composition of the local ISM. For Si, the main effects are instead due to variations in the local ISM from different SN sources. The problem of Ca is discussed, particularly with regard to {sup 48}Ca. The measured data are usually represented assuming terrestrial values for {sup 42}Ca/{sup 44}Ca. Materials processed in AGB stars or sources with variable initial {sup 42}Ca/{sup 44}Ca ratios can give apparent {sup 48}Ca excesses/deficiencies, attributed to SNe. The broader issue of galactic chemical evolution is also discussed in view of the isotopic granularity in the ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Use of immunomagnetic separation for the detection of Desulfovibrio vulgaris from environmental samples

Immunomagnetic separation (IMS) has proved highly efficient for recovering microorganisms from heterogeneous samples. Current investigation targeted the separation of viable cells of the sulfate-reducing bacterium, Desulfovibrio vulgaris. Streptavidin-coupled paramagnetic beads and biotin labeled antibodies raised against surface antigens of this microorganism were used to capture D. vulgaris cells in both bioreactor grown laboratory samples and from extremely low-biomass environmental soil and subsurface drilling samples. Initial studies on detection, recovery efficiency and viability for IMS were performed with laboratory grown D. vulgaris cells using various cell densities. Efficiency of cell isolation and recovery (i.e., release of the microbial cells from the beads following separation) was followed by microscopic imaging and acridine orange direct counts (AODC). Excellent recovery efficiency encouraged the use of IMS to capture Desulfovibrio spp. cells from low-biomass environmental samples. The environmental samples were obtained from a radionuclide-contaminated site in Germany and the chromium (VI)-contaminated Hanford site, an ongoing bioremediation project of the U.S. Department of Energy. Field deployable IMS technology may greatly facilitate environmental sampling and bioremediation process monitoring and enable transcriptomics and proteomics/metabolomics-based studies directly on cells collected from the field.

09 BIOMASS FUELS↗