Coal combustion residues and their effects on trace element accumulation and health indices of eastern mud turtles (Kinosternon subrubrum)
Not provided.
Environmental Sciences & Ecology↗
SEARCH · Engineering Papers
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Characterization of soils from an industrial complex contaminated with elemental mercury
Historical use of liquid elemental mercury (Hg(0){sub l}) at the Y-12 National Security Complex in Oak Ridge, TN, USA, resulted in large deposits of Hg(0){sub l} in the soils. The fate and distribution of the spilled Hg(0) are not well characterized. In this study we evaluated analytical tools for characterizing the speciation of Hg in the contaminated soils and then used the analytical techniques to examine the speciation of Hg in two soil cores collected at the site. These include x-ray fluorescence (XRF), soil Hg(0) headspace analysis, and total Hg determination by acid digestion coupled with cold vapor atomic absorption (HgT). XRF was not found to be suitable for evaluating Hg concentrations in heterogeneous soils containing low concentration of Hg or Hg(0) because Hg concentrations determined using this method were lower than those determined by HgT analysis and the XRF detection limit is 20 mg/kg. Hg(0){sub g} headspace analysis coupled with HgT measurements yielded good results for examining the presence of Hg(0){sub l} in soils and the speciation of Hg. The two soil cores are highly heterogeneous in both the depth and extent of Hg contamination, with Hg concentrations ranging from 0.05 to 8400 mg/kg. In the first core, Hg(0){sub l} was distributed throughout the 3.2 m depth, whereas the second core, from a location 12 m away, contained Hg(0){sub l} in a 0.3 m zone only. Sequential extractions showed organically associated Hg dominant at depths with low Hg concentration. Soil from the zone of groundwater saturation showed reducing conditions and the Hg is likely present as Hg-sulfide species. At this depth, lateral Hg transport in the groundwater may be a source of Hg detected in the soil at the deeper soil depths. Overall, characterization of soils containing Hg(0){sub l} is difficult because of the heterogeneous distribution of Hg within the soils. This is exacerbated in industrial facilities where fill materials make up much of the soils and historical and continued reworking of the subsurface has remobilized the Hg. -- Highlights: • Presence of Hg(0) and chemical transformations control the Hg speciation in soil. • Redox reactions can result in the mobilization and sequestration of Hg in soils. • Analysis of soils containing Hg(0) is complex due to sample heterogeneity.
60 APPLIED LIFE SCIENCES↗
Weak Galerkin finite element methods for Darcy flow: Anisotropy and heterogeneity
Not Available
Lin, Guang (ORCID:0000000209761987)↗
Duplications and losses of genes encoding known elements of the stress defence system of the Aspergilli contribute to the evolution of these filamentous fungi but do not directly influence their environmental stress tolerance
The contribution of stress protein duplication and deletion events to the evolution of the Aspergilli was studied. We performed a large-scale homology analysis of stress proteins and generated and analysed three stress defence system models based on Saccharomyces cerevisiae , Schizosaccharomyces pombe and Aspergillus nidulans . Although both yeast-based and A. nidulans -based models were suitable to trace evolutionary changes, the A. nidulans -based model performed better in mapping stress protein radiations. The strong Mantel correlation found between the positions of species in the phylogenetic tree on the one hand and either in the A. nidulans -based or S. cerevisiae -based models on the other hand demonstrated that stress protein expansions and reductions contributed significantly to the evolution of the Aspergilli. Interestingly, stress tolerance attributes correlated well with the number of orthologs only for a few stress proteins. Notable examples are Ftr1 iron permease and Fet3 ferro-O 2 -oxidoreductase, elements of the reductive iron assimilation pathway, in the S. cerevisiae -based model, as well as MpkC, a HogA-like mitogen activated protein kinase in the A. nidulans-based model. In the case of the iron assimilation proteins, the number of orthologs showed a positive correlation with H 2 O 2 -induced stress tolerance while the number of MpkC orthologs correlated positively with Congo Red induced cell wall stress, sorbitol induced osmotic stress and H 2 O 2 induced oxidative stress tolerances. For most stress proteins, changes in the number of orthologs did not correlate well with any stress tolerance attributes. As a consequence, stress tolerance patterns of the studied Aspergilli did not correlate with either the sets of stress response proteins in general or with the phylogeny of the species studied. These observations suggest that stress protein duplication and deletion events significantly contributed to the evolution of stress tolerance attributes of Aspergilli. In contrast, there are other processes, which may counterbalance the effects of stress gene duplications or deletions including (i) alterations in the structures of stress proteins leading to changes in their biological activities, (ii) varying biosynthesis of stress proteins, (iii) rewiring stress response regulatory networks or even (iv) acquiring new stress response genes by horizontal gene transfer. As a result, all these multilevel changes are indispensable for the successful adaptation of filamentous fungi to altering environmental conditions, especially when these organisms are entering new ecological niches.
59 BASIC BIOLOGICAL SCIENCES↗
3D elemental mapping with nanometer scale depth resolution via electron optical sectioning
Not Available
Pennycook, Timothy J.↗
Trivalent f-Element Squarates, Squarate-Oxalates, and Cationic Materials, and the Determination of the Nine-Coordinate Ionic Radius of Cf(III)
The synthesis, structure, and solid-state UV–vis–NIR spectroscopy of four new f-element squarates, M 2 (C 4 O 4 ) 3 (H 2 O) 4 (M = Eu, Am, Cf) and Sm(C 4 O 4 )(C 4 O 3 OH)(H 2 O) 2 ·0.5H 2 O, four new cationic lanthanide squarate chlorides, [M 4 (C 4 O 4 ) 5 (H 2 O) 12 ]Cl 2 ·5H 2 O (M = Eu, Dy, Ho Er), and two new actinide squarate oxalates, M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 (M = Am, Cf), are presented. All of the metal centers are trivalent. Single-crystal X-ray diffraction analysis reveals that M 2 (C 4 O 4 ) 3 (H 2 O) 4 and Sm(C 4 O 4 )(C 4 O 3 OH)(H 2 O) 2 ·0.5H 2 O have a two-dimensional sheet structure constructed from MO 7 (H 2 O) 2 monocapped square-antiprismatic (coordination number (CN) = 9) metal centers and SmO 6 (H 2 O) 2 square-antiprismatic (CN = 8) metal centers, respectively, whereas M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 have a three-dimensional (3D) structure constructed from MO 7 (H 2 O) 2 monocapped square-antiprismatic (CN = 9) metal centers. Additionally, the cationic framework materials [M 4 (C 4 O 4 ) 5 (H 2 O) 12 ]Cl 2 ·5H 2 O have a 3D structure constructed from two crystallographically unique MO 5 (H 2 O) 3 square-antiprismatic (CN = 8) metal centers. In these structures, the squarate ligands bind to the metal centers with varying coordination modes and denticities. The results of this study provide another example of the nonparallel chemistry between the lanthanides and transplutonium elements. From the crystallographic data for the isotypic series M 2 (C 4 O 4 ) 3 (H 2 O) 4 (M = La–Nd, Sm, Eu) and the linear regression fit to a plot of the unit cell volume as a function of the cube of the ionic radius, the nine-coordinate ionic radius of Cf 3+ was determined to be 1.127 ± 0.003 Å. Lastly, computational analysis of the americium and californium complexes M 2 (C 4 O 4 ) 3 (H 2 O) 4 and M 2 (C 4 O 4 ) 2 (C 2 O 4 )(H 2 O) 4 reveals three important attributes: (i) the 5f orbitals are nonbonding in all cases, with the bonding differences occurring with the empty 6d orbitals; (ii) the Cf complexes exhibit more covalent character than their Am counterparts; and (iii) there is more covalent character in the squarate-oxalate complexes than in the squarate complexes.
Crystallography↗
Photochemical oxidation of dissolved elemental mercury by carbonate radicals in water
In this study, photochemical oxidation of dissolved elemental mercury, Hg(0), affects mercury chemical speciation and its transfer at the water-air interface in the aquatic environment. The mechanisms and factors that control Hg(0) photooxidation, however, are not completely understood, especially concerning the role of dissolved organic matter (DOM) and carbonate (CO 3 2- ) in natural freshwaters. Here, we evaluate Hg(0) photooxidation rates affected by reactive ionic species (e.g., DOM, CO 3 2- , and NO 3 – ) and free radicals in creek water and a phosphate buffer solution (pH 8) under simulated solar irradiation. The Hg(0) photooxidation rate (k = 1.44 h -1 ) is much higher in the presence of both CO 3 2- and NO 3 - than in the presence of CO 3 2- , NO 3 - , or DOM alone (k = 0.1–0.17 h -1 ). Using scavengers and enhancers for singlet oxygen ( 1 O 2 ) and hydroxyl (HO • ) radicals, as well as electron paramagnetic resonance spectroscopy, we found that carbonate radicals (CO 3 •- ) primarily drive Hg(0) photooxidation. The addition of DOM to the solution of CO 3 2- and NO 3 - decreased the oxidation rate by half. This study identifies an unrecognized pathway of Hg(0) photooxidation by CO 3 •- radicals and the inhibitory effect of DOM, which could be important in assessing Hg transformation and the fate of Hg in water containing carbonate such as hard water and seawater.
54 ENVIRONMENTAL SCIENCES↗
Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys
The potential-pH diagram, a graphical representation of the thermodynamically predominant reaction products in aqueous corrosion, is originally proposed for the corrosion of pure metals. The original approach only leads to stoichiometric oxides and hydroxides as the oxidation products. However, numerous experiments show that non-stoichiometric oxide scales are prevalent in the aqueous corrosion of alloys. In the present study, a room temperature potential-pH diagram considering oxide solid solutions, as a generalization of the traditional potential-pH diagram with stoichiometric oxides, is constructed for an FCC single-phase multi-principal element alloy (MPEA) based on the CALculation of PHAse Diagram method. The predominant reaction products, the ions in aqueous solution, and the cation distribution in oxides are predicted. The oxide solid solution is stabilized by the mixing free energy (or mixing entropy) and the stabilizing effect becomes more significant as the temperature increases. Consequently, solid solution oxides are stable in large regions of the potential-pH diagram and the mixing free energy mostly affects the equilibrium composition of the stable oxides, while the shape of stable regions for oxides is mostly determined by the structure of the stable oxides. Agreements are found for Ni 2+ , Fe 2+ , and Mn 2+ between the atomic emission spectroelectrochemistry measurements and thermodynamic calculations, while deviations exist for Cr 3+ and Co 2+ possibly due to surface complexation with species such as Cl - and the oxide dissolution. By incorporating the solution models of oxides, the current work presents a general and more accurate way to analyze the reaction products during aqueous corrosion of MPEAs.
Materials Science↗
Extraction of Rare Earth Elements using Magnetite@MOF Composites
Magnetic core-shell microspheres were developed to extract rare earth elements (REEs) from aqueous and brine solutions with up to 99.99% removal efficiency. The shell, composed of a thermally and chemically stable functionalized metal-organic framework (MOF), is grown over a synthesized Fe3O4 magnetic core (magnetite@MOF). The composite particles can be removed from the mixture under an applied magnetic field, offering a practical, and efficient REE-removal process.
Elsaidi, Sameh K.↗
Elemental and magnetic sensitive imaging using x-ray excited luminescence microscopy
We demonstrate the potential of x-ray excited luminescence microscopy for full-field elemental and magnetic sensitive imaging using a commercially available optical microscope, mounted on preexisting synchrotron radiation (SR) beamline end stations. The principal components of the instrument will be described. Bench top measurements indicate that a resolution of 1 {mu}m or better is possible; this value was degraded in practice due to vibrations and/or drift in the end station and associated manipulator. X-ray energy dependent measurements performed on model solar cell materials and lithographically patterned magnetic thin film structures reveal clear elemental and magnetic signatures. The merits of the apparatus will be discussed in terms of conventional SR imaging techniques.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Dynamic control of metastable remanent states in mesoscale magnetic elements
The formation of the vortex-antivortex-vortex (v-av-v) metastable remanent states in elongated magnetic elements have been systematically investigated using micromagnetic modeling. It is demonstrated that the v-av-v magnetization pattern can be effectively stabilized by exciting the single vortex state with an external RF field. Furthermore, we show that a set of different polarity combinations of the vortex cores can be achieved by adjusting the frequency and amplitude of the excitation field. The corresponding dynamic response in time- and frequency-domain has also been presented. Owing to the diversity of the collective modes with different vortex-antivortex combinations, this system may open promising perspectives in the area of spin transfer torque oscillators.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Conformal optical elements for correcting wavefront distortions in YAG : Nd{sup 3+} active elements
Correction of the wavefront is studied for the light beam passing wide-aperture YAG : Nd3+ single-crystal rods, which are used as active elements in high-power solid-state lasers. A nonideal character of the crystal structure is responsible for the deformation of the wavefront of passing radiation. By using the halftone technology we have developed conformal aberration correctors capable of compensating rod nonuniformities and reducing the laser radiation divergence by an order of magnitude. The results obtained make it possible to employ optically nonuniform active elements in laser constructions. (laser optics 2012)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Measurement of the decay B → D ℓ ν ℓ in fully reconstructed events and determination of the Cabibbo-Kobayashi-Maskawa matrix element | V c b |
We present a determination of the magnitude of the Cabibbo-Kobayashi-Maskawa matrix element |Vcb| using the decay B → Dℓν ℓ (ℓ = e,μ) based on 711 fb –1 of e + e – → Υ(4S) data recorded by the Belle detector and containing 772 × 10 6 BB¯ pairs. Here, one B meson in the event is fully reconstructed in a hadronic decay mode, while the other, on the signal side, is partially reconstructed from a charged lepton and either a D + or D 0 meson in a total of 23 hadronic decay modes. The isospin-averaged branching fraction of the decay B → Dℓν ℓ is found to be B(B 0 → D – ℓ + ν ℓ ) = (2.31 ± 0.03(stat) ± 0.11(syst))%. Analyzing the differential decay rate as a function of the hadronic recoil with the parametrization of Caprini, Lellouch, and Neubert and using the form-factor prediction G(1) = 1.0541 ± 0.0083 calculated by FNAL/MILC, we obtain η EW |V cb | = (40.12 ± 1.34) × 10 –3 , where ηEW is the electroweak correction factor. Alternatively, assuming the model-independent form-factor parametrization of Boyd, Grinstein, and Lebed and using lattice QCD data from the FNAL/MILC and HPQCD collaborations, we find η EW |V cb | = (41.10 ± 1.14) × 10 –3 .
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Controlling excited-state contamination in nucleon matrix elements
We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1-flavor ensemble with lattices of size 32 3 × 64 generated using the rational hybrid Monte Carlo algorithm at 𝑎 = 0.081 fm and with 𝑀 𝜋 = 312 MeV. The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a 2-state fit to data at multiple values of the source-sink separation 𝑡 sep . We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost effectiveness. Here a detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of 𝑡 sep needed to demonstrate convergence of the isovector charges of the nucleon to the 𝑡 sep → ∞ estimates is presented.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
A scalable Euler–Lagrange approach for multiphase flow simulation on spectral elements
Multiphase flow can be difficult to simulate with high accuracy due to the wide range of scales associated with various multiphase phenomena. These scales may range from the size of individual particles to the entire domain of interest. Traditionally, large scale systems can only be simulated using averaging approaches that filter out the locations of individual particles. In this work, the Euler–Lagrange method is used to simulate large-scale dense particle systems in which each individual particle is tracked. In order to accomplish this, the highly scalable spectral element code nek5000 has been extended to handle the multiple levels of multiphase coupling in these systems. These levels include what has been called one-, two-, and four-way coupling. Here, each level has been separated to detail the computational impact of each stage. A binned ghost particle algorithm has also been developed to efficiently handle the challenges of two- and four-way coupling in a parallel processing context. The algorithms and their implementations are then shown to scale to 65,536 Message Passing Interface (MPI) ranks in both the strong and weak limits. After this, validation is performed through simulation of a small-scale fluidized bed. Lastly, a large-scale fluidized bed is simulated with 65,536 MPI ranks and is able to capture the unique physics of the onset of fluidization.
Computer Science↗
Fluctuations in Species-Level Protein Expression Occur during Element and Nutrient Cycling in the Subsurface
While microbial activities in environmental systems play a key role in the utilization and cycling of essential elements and compounds, microbial activity and growth frequently fluctuates in response to environmental stimuli and perturbations. To investigate these fluctuations within a saturated aquifer system, we monitored a carbon-stimulated in situ Geobacter population while iron reduction was occurring, using 16S rRNA abundances and high-resolution tandem mass spectrometry proteome measurements. Following carbon amendment, 16S rRNA analysis of temporally separated samples revealed the rapid enrichment of Geobacter-like environmental strains with strong similarity to G. bemidjiensis . Tandem mass spectrometry proteomics measurements suggest high carbon flux through Geobacter respiratory pathways, and the synthesis of anapleurotic four carbon compounds from acetyl-CoA via pyruvate ferredoxin oxidoreductase activity. Across a 40-day period where Fe(III) reduction was occurring, fluctuations in protein expression reflected changes in anabolic versus catabolic reactions, with increased levels of biosynthesis occurring soon after acetate arrival in the aquifer. In addition, localized shifts in nutrient limitation were inferred based on expression of nitrogenase enzymes and phosphate uptake proteins. These temporal data offer the first example of differing microbial protein expression associated with changing geochemical conditions in a subsurface environment.
59 BASIC BIOLOGICAL SCIENCES↗
Modeling 3D PCMI using the Extended Finite Element Method with higher order elements
This report documents the recent development to enable XFEM to work with higher order elements. It also demonstrates the application of higher order (quadratic) elements to both 2D and 3D models of PCMI problems, where discrete fractures in the fuel are represented using XFEM. The modeling results demonstrate the ability of the higher order XFEM to accurately capture the effects of a crack on the response in the vicinity of the intersecting surfaces of cracked fuel and cladding, as well as represent smooth responses in the regions away from the crack.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗