National Library of Energy BETA

Sample records for n2 h2s hg

  1. 15 Years of Successful H2S Abatement | Open Energy Information

    Open Energy Info (EERE)

    to library Journal Article: 15 Years of Successful H2S Abatement Abstract NA Author Gary J. Nagl Published Journal Geothermal Resources Council Bulletin, 2009 DOI Not Provided...

  2. H2S removal with ZnO during fuel processing for PEM fuel cell applications

    SciTech Connect (OSTI)

    Li, Liyu; King, David L.

    2006-09-15

    The possibility of using ZnO as a H2S absorbent to protect catalysts in the gasoline and diesel fuel processor for PEM fuel cell applications was studied. It is possible to use commercial ZnO absorbent as a guard bed to protect the PROX catalyst and PEM fuel cell. However, it is not feasible to use ZnO to protect high and low temperature WGS catalysts, most likely due to COS formation via reactions CO + H2S = COS + H2 and CO2 + H2S = COS + H2O.

  3. Qualitative determination of H2S crossover rates in nation membranes using ion-probe techniques

    SciTech Connect (OSTI)

    Brosha, Eric L; Rockward, Tommy; Uribe, Francisco A; Garzon, Fernando H

    2008-01-01

    Polymer electrolyte membrane fuel cells are sensitive to impurities that may be present in either the oxidizer or fuel. H2S, even at the ppb level, will have a dramatic and adverse affect on fuel cell performance. The H2S permeability through dry and humidified Nafion PEMFC membranes was studied using ion probe techniques. A sulfide anti-oxidant buffer solution was used to trap and concentrate trace quantities of H2S that permeated through 50 cm2samples of Nafion 117 and 212 membranes using a partial pressure difference up to I030ppm at room temperature. Experiments were conducted for up to 24 hours in order to achieve sulfide ion concentrations high enough to be precisely determined by subsequent titration with Pb(N03)2. The rate of H2S crossover for dry 117 and 212 were identical at 1.2e-7 g/min. Humidification increased the crossover rate to 5.ge-7 glmin and 1.8e-6 glmin for 117 and 212 respectively. Although the data collected in this work show that the rate of H2S crossover increases with water content and reduced membrane thickness, an accurate determination of permeation constants from this work was not possible because the H2S partial pressure was not constant throughout the experiment.

  4. The effect of continuous H2S exposure on the performance of thick palladium-copper alloy membranes (book chapter)

    SciTech Connect (OSTI)

    Howard, B.H.; Cugini, A.V.; Killmeyer, R.P.; Morreale, B.D.; Enick, R.M.

    2007-03-01

    Membranes fabricated from Pd-Cu alloys containing 80, 60, and 53wt%Pd, as well as pure Pd, were exposed to flowing 1000 ppm H2S in H2 over the temperature range of 350 to 900C using three approaches to verify NETL's previously reported transient H2S exposure results. 100 um thick braze-mounted foils failed prior to 600C due to apparent sulfur attack at the braze. 1000 um thick welded membranes demonstrated similar trends as found using the transient method in that hydrogen flux through the Pd-Cu alloys with fcc structure was not significantly degraded by H2S exposure. However, both of these experimental methods suffered from possible disadvantages. The transient method had limited H2S availability and limited exposure duration, and in the 1000 um steady-state test, bulk diffusion limitations could mask effects resulting from H2S exposure. Preliminary results obtained using an alternative membrane mounting method and test protocol for steady-state testing of 100 um thick Pd and 80wt%Pd-Cu foils at 350C showed that significant flux losses occurred on exposure to flowing 1000 ppm H2S in H2, contrary to the earlier studies. Characterization showed that relatively thick sulfide layers had developed on the membrane surfaces during the 120 hours of exposure.

  5. New sulfur adsorbents derived from layered double hydroxides: II. DRIFTS study of COS and H2S adsorption

    SciTech Connect (OSTI)

    Toops, Todd J [ORNL; Crocker, Mark [University of Kentucky

    2008-01-01

    H2S and COS adsorption were studied on two calcined layered double hydroxides (LDHs), Mg0.75Al0.25(OH)2(CO3)0.125 and Mg0.65Al0.35(OH)2(CO3)0.175, using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) and a chemisorption apparatus. Both demonstrated the ability to irreversibly adsorb H2S, corresponding to uptakes of 1.54 and 1.76 mol/m2 respectively, but Mg0.75Al0.25 had a significantly larger capacity for COS, 1.62 mol/m2 compared to 0.80 mol/m2 for Mg0.65Al0.35. Analysis of the DRIFT spectra suggests the adsorption of H2S proceeds via the substitution of lattice oxygen with sulfur, resulting in the formation of H2O on the surface. COS adsorption is more complicated, although it appears that a similar substitution of lattice oxygen with sulfur occurs. This results in the formation of CO2 and subsequently bicarbonates and carbonates. The formation of hydrogen thiocarbonate is also involved, although this form is generally only observed in the later stages of adsorption and appears to form at the expense of bicarbonate. The Mg0.75Al0.25 LDH retained its ability to adsorb COS in the presence of propene.

  6. Use of H2S to Probe the Active Sites in FeNC Catalysts for the Oxygen Reduction Reaction (ORR) in Acidic Media

    SciTech Connect (OSTI)

    Singh, Deepika; Mamtani, Kuldeep; Bruening, Christopher R.; Miller, Jeffrey T.; Ozkan, Umit S.

    2014-10-01

    H2S has been used as a probe molecule both in an “in situ” poisoning experiment and in intermediate-temperature heat-treatment steps during and after the preparation of FeNC catalysts in an attempt to analyze its effect on their ORR activity. The heat treatments were employed either on the ball-milled precursor of FeNC or after the Ar-NH3 high temperature heat treatments. ORR activity of the H2S-treated catalysts was seen to be significantly lower than the sulfur-free catalysts, whether the sulfur exposure was during a half-cell testing, or as an intermediate-temperature exposure to H2S. The incorporation of sulfur species and interaction of Fe with sulfur were confirmed by characterization using XPS, EXAFS, TPO, and TPD. This study provides crucial evidence regarding differences in active sites in FeNC versus nitrogen-containing carbon nanostructured (CNx) catalysts.

  7. H2 production from simulated coal syngas containing H2S in multi-tubular Pd and 80 wt% Pd-20 wt% Cu membrane reactors

    SciTech Connect (OSTI)

    Iyoha, O.; Enick, R.M.; Killmeyer, R.P.; Howard, B.H.; Ciocco, M.V.; Morreale, B.

    2007-12-01

    99.7% conversion of CO in a simulated syngas feed containing 53% CO, 35% H2 and 12% CO2 was achieved via the water–gas shift (WGS) reaction in a counter-current Pd multi-tube membrane reactor (MR) at 1173 K and 2 s residence time. This conversion is significantly greater than the 32% equilibrium conversion associated with a conventional (non-membrane) reactor primarily due to the high rate of H2 extraction from the reaction zone through the Pd membranes at elevated temperatures. Furthermore, nearly complete H2 recovery was attained in the permeate, resulting in the simultaneous production of a high-pressure CO2 (>99%) retentate stream after condensation of the steam. When Pd80 wt%Cu tubes were used in the reactor, a significantly lower CO conversion of 68% was attained at comparable residence times, probably due to the lower H2 permeance of the alloy. When H2S was added to the syngas feed and the H2S-to-H2 ratio was maintained below the threshold required for thermodynamically stable sulfides to form, the Pd and Pd80 wt%Cu MRs retained their mechanical integrity and H2 selectivity, but a precipitous drop in CO conversion was observed due to deactivation of the catalytic surface. The Pd and Pd80 wt%Cu MRs were observed to fail within minutes after increasing the H2S-to-H2 ratio to levels above that expected for thermodynamically stable sulfides to form, as evidenced by rupturing of the membrane tubes. SEM–EDS analyses of the membranes suggested that at high H2S-to-H2 ratios, the H2S compromised the mechanical integrity of the MRs by preferentially attacking the grain boundary region.

  8. RSE Table N2.1 and N2.2. Relative Standard Errors for Tables N2.1 and N2.2

    U.S. Energy Information Administration (EIA) Indexed Site

    N2.1 and N2.2. Relative Standard Errors for Tables N2.1 and N2.2;" " Unit: Percents." " "," " "NAICS"," "," ","Residual","Distillate",,"LPG and",,"Coke"," " "Code(a)","Subsector and Industry","Total","Fuel Oil","Fuel Oil(b)","Natural Gas(c)","NGL(d)","Coal","and Breeze","Other(e)"

  9. Dipole Bands in {sup 196}Hg

    SciTech Connect (OSTI)

    Lawrie, J. J.; Lawrie, E. A.; Newman, R. T.; Sharpey-Schafer, J. F.; Smit, F. D.; Msezane, B.; Benatar, M.; Mabala, G. K.; Mutshena, K. P.; Federke, M.; Mullins, S. M.; Ncapayi, N. J.; Vymers, P.

    2011-10-28

    High spin states in {sup 196}Hg have been populated in the {sup 198}Pt({alpha},6n) reaction at 65 MeV and the level scheme has been extended. A new dipole band has been observed and a previously observed dipole has been confirmed. Excitation energies, spins and parities of these bands were determined from DCO ratio and linear polarization measurements. Possible quasiparticle excitations responsible for these structures are discussed.

  10. Atmospheric mercury (Hg) in the Adirondacks: Concentrations and sources

    SciTech Connect (OSTI)

    Hyun-Deok Choi; Thomas M. Holsen; Philip K. Hopke

    2008-08-15

    Hourly averaged gaseous elemental Hg (GEM) concentrations and hourly integrated reactive gaseous Hg (RGM), and particulate Hg (HgP) concentrations in the ambient air were measured at Huntington Forest in the Adirondacks, New York from June 2006 to May 2007. The average concentrations of GEM, RGM, and HgP were 1.4 {+-} 0.4 ng m{sup -3}, 1.8 {+-} 2.2 pg m{sup -3}, and 3.2 {+-} 3.7 pg m{sup -3}, respectively. RGM represents <3.5% of total atmospheric Hg or total gaseous Hg (TGM: GEM + RGM) and HgP represents <3.0% of the total atmospheric Hg. The highest mean concentrations of GEM, RGM, and HgP were measured during winter and summer whereas the lowest mean concentrations were measured during spring and fall. Significant diurnal patterns were apparent in warm seasons for all species whereas diurnal patterns were weak in cold seasons. RGM was better correlated with ozone concentration and temperature in both warm than the other species. Potential source contribution function (PSCF) analysis was applied to identify possible Hg sources. This method identified areas in Pennsylvania, West Virginia, Ohio, Kentucky, Texas, Indiana, and Missouri, which coincided well with sources reported in a 2002 U.S. mercury emissions inventory. 51 refs., 7 figs., 1 tab.

  11. Process of [sup 196]Hg enrichment

    DOE Patents [OSTI]

    Grossman, M.W.; Mellor, C.E.

    1993-04-27

    A simple rate equation model shows that by increasing the length of the photochemical reactor and/or by increasing the photon intensity in said reactor, the feedstock utilization of [sup 196]Hg will be increased. Two preferred embodiments of the present invention are described, namely (1) long reactors using long photochemical lamps and vapor filters; and (2) quartz reactors with external UV reflecting films. These embodiments have each been constructed and operated, demonstrating the enhanced utilization process dictated by the mathematical model (also provided).

  12. Process of .sup.196 Hg enrichment

    DOE Patents [OSTI]

    Grossman, Mark W.; Mellor, Charles E.

    1993-01-01

    A simple rate equation model shows that by increasing the length of the photochemical reactor and/or by increasing the photon intensity in said reactor, the feedstock utilization of .sup.196 Hg will be increased. Two preferred embodiments of the present invention are described, namely (1) long reactors using long photochemical lamps and vapor filters; and (2) quartz reactors with external UV reflecting films. These embodiments have each been constructed and operated, demonstrating the enhanced utilization process dictated by the mathematical model (also provided).

  13. Dynamics of N2 and N2O peaks during and after the regeneration of lean NOx trap

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mráček, David; Koci, Petr; Marek, Milos; Choi, Jae-Soon; Pihl, Josh A.; Partridge, Jr., William P.

    2014-12-04

    We study the dynamics and selectivity of N2 and N2O formation during and after the regeneration of a commercial NOx storage catalyst containing Pt, Pd, Rh, Ba on Ce/Zr, Mg/Al and Al oxides was studied with high-speed FTIR and SpaciMS analyzers. The lean/rich cycling experiments (60 s/5 s and 60 s/3 s) were performed in the temperature range 200–400°C, using H2, CO, and C3H6 individually for the reduction of adsorbed NOx. Isotopically labeled 15NO was employed in combination with Ar carrier gas in order to quantify the N2 product by mass spectrometry. N2 and N2O products were formed concurrently. Themore » primary peaks appeared immediately after the rich-phase inception, and tailed off with breakthrough of the reductant front (accompanied by NH3 product). Secondary N2 and N2O peaks appeared at the rich-to-lean transition as a result of reactions between surface-deposited reductants/intermediates (CO, HC, NH3, -NCO) and residual stored NOx. At 200–300 °C, up to 30% of N2 and 50% of N2O products originated from the secondary peaks. The N2O/N2 selectivity ratio as well as the magnitude of secondary peaks decreased with temperature and duration of the rich phase. Among the three reductants, propene generated secondary N2 peak up to the highest temperature. Lastly the primary N2 peak exhibited a broadened shoulder aligned with movement of reduction front from the zone where both NOx and oxygen were stored to the NOx-free zone where only oxygen storage capacity was saturated. N2 formed in the NOx-free zone originated from reaction of NH3 with stored oxygen, while N2O formation in this zone was very low.« less

  14. Lithography process for patterning HgI2 photonic devices

    DOE Patents [OSTI]

    Mescher, Mark J.; James, Ralph B.; Hermon, Haim

    2004-11-23

    A photolithographic process forms patterns on HgI.sub.2 surfaces and defines metal sublimation masks and electrodes to substantially improve device performance by increasing the realizable design space. Techniques for smoothing HgI.sub.2 surfaces and for producing trenches in HgI.sub.2 are provided. A sublimation process is described which produces etched-trench devices with enhanced electron-transport-only behavior.

  15. Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal...

    Open Energy Info (EERE)

    is not possible. Hg anomaly patterns yield information on the presence as well as the geometry of shallow geothermal circulation patterns. In conjunction with structural geologic...

  16. High-Permeance Room-Temperature Ionic-Liquid-Based Membranes for CO2/N-2 Separation

    SciTech Connect (OSTI)

    Zhou, JS; Mok, MM; Cowan, MG; McDanel, WM; Carlisle, TK; Gin, DL; Noble, RD

    2014-12-24

    We have developed and fabricated thin-film composite (TFC) membranes with an active layer consisting of a room-temperature ionic liquid/polymerized (room-temperature ionic liquid) [i.e., (RTIL)/poly(RTIL)] composite material. The resulting membrane has a CO2 permeance of 6100 +/- 400 GPU (where 1 GPU = 10(-6) cm(3)/(cm(2) s cmHg)) and an ideal CO2/N-2 selectivity of 22 +/- 2. This represents a new membrane with state-of-the-art CO2 permeance and good CO2/N-2 selectivity. To our knowledge, this is the first example of a TFC gas separation membrane composed of an RTIL-containing active layer.

  17. Lean NOx Trap Regeneration Selectivity Towards N2O -- Similarities...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Lean NOx Trap Regeneration Selectivity Towards N2O -- Similarities and Differences Between ... More Documents & Publications Spatiotemporal Distribution of NOx Storage: a Factor ...

  18. NNMCAB Correspondence 2013-01 (Hg SEIS) | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    1 (Hg SEIS) NNMCAB Correspondence 2013-01 (Hg SEIS) The NNMCAB submitted comments on the mercury SEIS on June 13, 2013. The comments were provided to the Department of Energy in regards to proposed sites for interim storage of excess mercury. Correspondence 2013-01 - Mercury SEIS - June 13, 2013 (34.7 KB)

  19. Two-dimensional topological insulators with tunable band gaps: Single-layer HgTe and HgSe

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Jin; He, Chaoyu; Meng, Lijun; Xiao, Huaping; Tang, Chao; Wei, Xiaolin; Kim, Jinwoong; Kioussis, Nicholas; Stocks, G. Malcolm; Zhong, Jianxin

    2015-09-14

    Here, we report that two-dimensional (2D) topological insulators (TIs) with large band gaps are of great importance for the future applications of quantum spin Hall (QSH) effect. Employing ab initio electronic calculations we propose a novel type of 2D topological insulators, the monolayer (ML) low-buckled (LB) mercury telluride (HgTe) and mercury selenide (HgSe), with tunable band gap. We demonstrate that LB HgTe (HgSe) monolayers undergo a trivial insulator to topological insulator transition under in-plane tensile strain of 2.6% (3.1%) due to the combination of the strain and the spin orbital coupling (SOC) effects. Furthermore, the band gaps can be tunedmore » up to large values (0.2 eV for HgTe and 0.05 eV for HgSe) by tensile strain, which far exceed those of current experimentally realized 2D quantum spin Hall insulators. Our results suggest a new type of material suitable for practical applications of 2D TI at room-temperature.« less

  20. Purification of HgI.sub.2 for nuclear detector fabrication

    DOE Patents [OSTI]

    Schieber, Michael M.

    1978-01-01

    A process for purification of mercuric iodide (HgI.sub.2) to be used as a source material for the growth of detector quality crystals. The high purity HgI.sub.2 raw material is produced by a combination of three stages: synthesis of HgI.sub.2 from Hg and I.sub.2, repeated sublimation, and zone refining.

  1. Large N phase transitions in massive N = 2 gauge theories

    SciTech Connect (OSTI)

    Russo, J. G.

    2014-07-23

    Using exact results obtained from localization on S{sup 4}, we explore the large N limit of N = 2 super Yang-Mills theories with massive matter multiplets. In this talk we discuss two cases: N = 2* theory, describing a massive hypermultiplet in the adjoint representation, and super QCD with massive quarks. When the radius of the four-sphere is sent to infinity these theories are described by solvable matrix models, which exhibit a number of interesting phenomena including quantum phase transitions at finite 't Hooft coupling.

  2. An extremal $${\\mathcal{N}}=2$$ superconformal field theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Benjamin, Nathan; Dyer, Ethan; Fitzpatrick, A. Liam; Kachru, Shamit

    2015-11-16

    Here, we provide an example of an extremal chiralmore » $${\\mathcal{N}}$$ = 2 superconformal field theory at c = 24. The construction is based on a $${{\\mathbb{Z}}}_{2}$$ orbifold of the theory associated to the $${A}_{1}^{24}$$ Niemeier lattice. The statespace is governed by representations of the sporadic group M 23.« less

  3. On-line method of determining utilization factor in Hg-196 photochemical separation process

    DOE Patents [OSTI]

    Grossman, Mark W.; Moskowitz, Philip E.

    1992-01-01

    The present invention is directed to a method for determining the utilization factor [U] in a photochemical mercury enrichment process (.sup.196 Hg) by measuring relative .sup.196 Hg densities using absorption spectroscopy.

  4. NNMCAB Correspondence 2013-05 (Response Hg SEIS) | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    5 (Response Hg SEIS) NNMCAB Correspondence 2013-05 (Response Hg SEIS) Response to NNMCAB Correspondence 2013-01. DOE provided comment responses on the Mercury Supplemental Environmental Impact Statement comments that were submitted by the NNMCAB. Correspondence 2013-05 - Response Hg Letter (713.92

  5. Manila clams from Hg polluted sediments of Marano and Grado lagoons (Italy) harbor detoxifying Hg resistant bacteria in soft tissues

    SciTech Connect (OSTI)

    Baldi, Franco; Gallo, Michele; Marchetto, Davide; Faleri, Claudia; Maida, Isabel; Fani, Renato

    2013-08-15

    A mechanism of mercury detoxification has been suggested by a previous study on Hg bioaccumulation in Manila clams (Ruditapes philippinarum) in the polluted Marano and Grado lagoons and in this study we demonstrate that this event could be partly related to the detoxifying activities of Hg-resistant bacteria (MRB) harbored in clam soft tissues. Therefore, natural clams were collected in six stations during two different periods (winter and spring) from Marano and Grado Lagoons. Siphons, gills and hepatopancreas from acclimatized clams were sterile dissected to isolate MRB. These anatomical parts were glass homogenized or used for whole, and they were lying on a solid medium containing 5 mg l{sup −1} HgCl{sub 2} and incubated at 30 °C. A total of fourteen bacterial strains were isolated and were identified by 16S rDNA sequencing and analysis, revealing that strains were representative of eight bacterial genera, four of which were Gram-positive (Enterococcus, Bacillus, Jeotgalicoccus and Staphylococcus) and other four were Gram-negative (Stenotrophomonas, Vibrio, Raoultella and Enterobacter). Plasmids and merA genes were found and their sequences determined. Fluorescence in situ hybridization (FISH) technique shows the presence of Firmicutes, Actinobacteria and Gammaproteobacteria by using different molecular probes in siphon and gills. Bacterial clumps inside clam flesh were observed and even a Gram-negative endosymbiont was disclosed by transmission electronic microscope inside clam cells. Bacteria harbored in cavities of soft tissue have mercury detoxifying activity. This feature was confirmed by the determination of mercuric reductase in glass-homogenized siphons and gills. -- Highlights: ► We isolated Gram-positive and Gram-negative Hg resistant strains from soft tissues of Ruditapes philippinarum. ► We identify 14 mercury resistant strains by 16S rRNA gene sequences. ► Bacteria in siphon and gill tissues of clams were observed by TEM and identified

  6. Synthesis and growth of HgI{sub 2} nanocrystals in a glass matrix: Heat treatment

    SciTech Connect (OSTI)

    Condeles, J. F. E-mail: ricssilva@yahoo.com.br; Silva, R. S. E-mail: ricssilva@yahoo.com.br; Silva, A. C. A.; Dantas, N. O.

    2014-08-14

    Mercury iodide (HgI{sub 2}) nanocrystals (NCs) were successfully grown in a barium phosphate glass matrix synthesized by fusion. Growth control of HgI{sub 2} NCs was investigated by Atomic Force Microscopy (AFM), Optical Absorption (OA), Fluorescence (FL), and X-ray diffraction (XRD). AFM images reveal the formation of HgI{sub 2} nanocrystals in host glass matrix. HgI{sub 2} NCs growth was evidenced by an OA and FL band red-shift with increasing annealing time. XRD measurements revealed the β crystalline phase of the HgI{sub 2} nanocrystals.

  7. Apparatus for growing HgI.sub.2 crystals

    DOE Patents [OSTI]

    Schieber, Michael M.; Beinglass, Israel; Dishon, Giora

    1978-01-01

    A method and horizontal furnace for vapor phase growth of HgI.sub.2 crystals which utilizes controlled axial and radial airflow to maintain the desired temperature gradients. The ampoule containing the source material is rotated while axial and radial air tubes are moved in opposite directions during crystal growth to maintain a desired distance and associated temperature gradient with respect to the growing crystal, whereby the crystal interface can advance in all directions, i.e., radial and axial according to the crystallographic structure of the crystal. Crystals grown by this method are particularly applicable for use as room-temperature nuclear radiation detectors.

  8. Crystal Growth And Characterization of the Model High-Temperature Superconductor HgBa{sub 2}CuO{sub 4+{delta}}

    SciTech Connect (OSTI)

    Zhao, Xudong; Yu, Guichuan; Cho, Yong-Chan; Chabot-Couture, Guillaume; Barisic, Neven; Bourges, Philippe; Kaneko, Nobuhisa; Li, Yuan; Lu, Li; Motoyama, Eugene M.; Vajk, Owen P.; Greven, Martin; /Stanford U., Appl. Phys. Dept. /SLAC, SSRL /Jilin U. /Stanford U., Phys. Dept. /Saclay /NIST, Wash., D.C.

    2007-03-16

    Since the discovery of high-transition-temperature (T{sub c}) superconductivity in La{sub 2-x}Ba{sub x}CuO{sub 4} in 1986, the study of the lamellar copper oxides has remained at the forefront of condensed matter physics. Apart from their unusually high values of T{sub c}, these materials also exhibit a variety of complex phenomena and phases. This rich behavior is a consequence of the lamellar crystal structures, formed of copper-oxygen sheets separated by charge reservoir layers, and of the strong electron-electron correlations in the copper-oxygen sheets. After two decades of intensive research, which has stimulated many valuable new insights into correlated electron systems in general, there remains a lack of consensus regarding the correct theory for high-T{sub c} superconductivity. The ultimate technological goal of room-temperature superconductivity might only be attained after the development of a deeper understanding of the mercury-based compounds HgBa{sub 2}Ca{sub n-1}Cu{sub n}OI{sub 2n+2+{delta}}, which currently exhibit the highest T{sub c}values. One very important issue in this regard is the role of electronic versus chemical and structural inhomogeneities in these materials, and the associated need to separate material-specific properties from those that are essential to superconductivity. Unfortunately, there has been remarkably little scientific work on the mercury-based compounds because sizable crystals have not been available; quantitative measurements of any kind would be invaluable benchmarks for testing the theories of high-T{sub c} superconductivity. The compounds HgBa{sub 2}Ca{sub n-1}Cu{sub n}OI{sub 2n+2+{delta}} can be viewed as model systems not only because of their record high-T{sub c} values, but also because of their high-symmetry crystal structures. Of particular interest is the simplest member of this materials family, HgBa{sub 2}CuO{sub 4+{delta}} (Hg1201), which possesses only one copper-oxygen sheet per unit cell (n = 1), as

  9. Measurement and Modeling of the n=2-3 Emission of O VIII near...

    Office of Scientific and Technical Information (OSTI)

    Conference: Measurement and Modeling of the n2-3 Emission of O VIII near 102 Citation Details In-Document Search Title: Measurement and Modeling of the n2-3 Emission of O VIII ...

  10. Synthesis and Characterization of CO- and H2S-Tolerant Electrocatalysts for PEM Fuel Cell

    SciTech Connect (OSTI)

    Shamsuddin Ilias

    2005-07-20

    The present state-of-art Proton Exchange Membrane Fuel Cell (PEMFC) technology is based on platinum (Pt) as a catalyst for both the fuel (anode) and air (cathode) electrodes. This catalyst is highly active but susceptible to poisoning by CO, which may be present in the H{sub 2}-fuel used or may be introduced during the fuel processing. Presence of trace amount of CO and H{sub 2}S in the H{sub 2}-fuel poisons the anode irreversibly and decreases the performance of the PEMFCs. In an effort to reduce the Pt-loading and improve the PEMFC performance, we propose to synthesize a number of Pt-based binary, ternary, and quaternary electrocatalysts using Ru, Mo, Ir, Ni, and Co as a substitute for Pt. By fine-tuning the metal loadings and compositions of candidate electrocatalysts, we plan to minimize the cost and optimize the catalyst activity and performance in PEMFC. The feasibility of the novel electrocatalysts will be demonstrated in the proposed effort with gas phase CO and H{sub 2}S concentrations typical of those found in reformed fuel gas with coal/natural gas/methanol feedstocks. During this reporting period we synthesized several tri-metallic electrocatalysts catalysts (Pt/Ru/Mo, Pt/Ru/Ir, Pt/Ru/W, Ptr/Ru/Co, and Pt/Ru/Se on Vulcan XG72 Carbon) by ultrasonication method. These catalysts were tested in MEAs for CO tolerance at 20 and 100 ppm CO concentrations. From Galvonstatic study the catalytic activity was found in the order of: Pt/Ru/Mo/C > Pt/Ru/Ir/C > Pt/Ru/W/C > Ptr/Ru/Co/C > and Pt/Ru/Se. The catalysts performed very well at 20 ppm CO but at 100 ppm CO performance dropped significantly.

  11. Materials Data on H2S (SG:1) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Development of analytical techniques to study H2s poisoning of PEMFCs and components

    SciTech Connect (OSTI)

    Brosha, Eric L; Rockward, Tommy; Uribe, Francisco A; Garzon, Fernando H

    2008-01-01

    Polymer electrolyte membrane fuel cells are sensitive to impurities that may be present in either the oxidizer or fuel. H{sub 2}S, even at the ppb level, will have a dramatic and adverse affect on fuel cell performance. Not only is it important to know a particular material's affinity to adsorb H{sub 2}S, when considering materials for PEMFC applications, issues such as permeation and crossover rates also become extremely important Several experimental methods have been developed to quantify H{sub 2}S adsorption onto surfaces and to quantify H{sub 2}S permeation through Nafion(reg.) membranes using readily available and inexpensive Ag/AgS ion probes. In addition to calculating the H{sub 2}S uptake on commonly used XC-72 carbon supports and PtlXC-72 catalysts, the H{sub 2}S permeability through dry and humidified Nafion(reg.) PEMFC membranes was also studied using these specialized techniques. In each ion probe experiment performed, a sulfide anti-oxidant buffer solution was used to trap and concentrate trace quantities of H{sub 2}S during the course of the measurement. Crossover experiments were conducted for up to 24 hours in order to achieve sulfide ion concentrations high enough to be precisely determined by subsequent titration with Pb(NO{sub 3}){sub 2}. By using these techniques, we have confirmed H{sub 2}S crossover in Nafion(reg.) membranes and have calculated preliminary rates of H{sub 2}S crossover.

  13. KINETICS OF DIRECT OXIDATION OF H2S IN COAL GAS TO ELEMENTAL SULFUR

    SciTech Connect (OSTI)

    K.C. Kwon

    2005-01-01

    The direct oxidation of H{sub 2}S to elemental sulfur in the presence of SO{sub 2} is ideally suited for coal gas from commercial gasifiers with a quench system to remove essentially all the trace contaminants except H{sub 2}S. This direct oxidation process has the potential to produce a super clean coal gas more economically than both conventional amine-based processes and the hot-gas desulfurization using regenerable metal oxide sorbents followed by Direct Sulfur Recovery Process. The objective of this research is to support the near- and long-term process development efforts to commercialize this direct oxidation technology. The objectives of this research are to measure kinetics of direct oxidation of H{sub 2}S to elemental sulfur in the presence of a simulated coal gas mixture containing SO{sub 2}, H{sub 2}, and moisture, using 160-{micro}m C-500-04 alumina catalyst particles and a micro bubble reactor, and to develop kinetic rate equations and model the direct oxidation process to assist in the design of large-scale plants. This heterogeneous catalytic reaction has gaseous reactants such as H{sub 2}S and SO{sub 2}. However, this heterogeneous catalytic reaction has heterogeneous products such as liquid elemental sulfur and steam. To achieve the above-mentioned objectives, experiments on conversion of hydrogen sulfide into liquid elemental sulfur were carried out for the space time range of 0.059-0.87 seconds at 125-155 C to evaluate effects of reaction temperature, H{sub 2}S concentration, reaction pressure, and catalyst loading on conversion of hydrogen sulfide into liquid elemental sulfur. Simulated coal gas mixtures consist of 62-78 v% hydrogen, 3,000-7,000-ppmv hydrogen sulfide, 1,500-3,500 ppmv sulfur dioxide, and 10 vol % moisture, and nitrogen as remainder. Volumetric feed rates of a simulated coal gas mixture to a micro bubble reactor are 50 cm{sup 3}/min at room temperature and atmospheric pressure. The temperature of the reactor is controlled in an oven at 125-155 C. The pressure of the reactor is maintained at 40-170 psia. The molar ratio of H{sub 2}S to SO{sub 2} in the bubble reactor is maintained at 2 for all the reaction experiment runs.

  14. KINETICS OF DIRECT OXIDATION OF H2S IN COAL GAS TO ELEMENTAL SULFUR

    SciTech Connect (OSTI)

    K.C. Kwon

    2004-01-01

    The direct oxidation of H{sub 2}S to elemental sulfur in the presence of SO{sub 2} is ideally suited for coal gas from commercial gasifiers with a quench system to remove essentially all the trace contaminants except H{sub 2}S. This direct oxidation process has the potential to produce a super clean coal gas more economically than both conventional amine-based processes and the hot-gas desulfurization using regenerable metal oxide sorbents followed by Direct Sulfur Recovery Process. The objective of this research is to support the near- and long-term process development efforts to commercialize this direct oxidation technology. The objectives of this research are to measure kinetics of direct oxidation of H{sub 2}S to elemental sulfur in the presence of a simulated coal gas mixture containing SO{sub 2}, H{sub 2}, and moisture, using 160-{micro}m C-500-04 alumina catalyst particles and a micro bubble reactor, and to develop kinetic rate equations and model the direct oxidation process to assist in the design of large-scale plants. This heterogeneous catalytic reaction has gaseous reactants such as H{sub 2}S and SO{sub 2}. However, this heterogeneous catalytic reaction has heterogeneous products such as liquid elemental sulfur and steam. To achieve the above-mentioned objectives, experiments on conversion of hydrogen sulfide into liquid elemental sulfur were carried out for the space time range of 1-6 milliseconds at 125-155 C to evaluate effects of reaction temperature, moisture concentration, reaction pressure on conversion of hydrogen sulfide into liquid elemental sulfur. Simulated coal gas mixtures consist of 70 v% hydrogen, 2,500-7,500-ppmv hydrogen sulfide, 1,250-3,750 ppmv sulfur dioxide, and 0-15 vol% moisture, and nitrogen as remainder. Volumetric feed rates of a simulated coal gas mixture to a micro bubble reactor are 100 cm{sup 3}/min at room temperature and atmospheric pressure. The temperature of the reactor is controlled in an oven at 125-155 C. The pressure of the reactor is maintained at 40-170 psia.

  15. KINETICS OF DIRECT OXIDATION OF H2S IN COAL GAS TO ELEMENTAL SULFUR

    SciTech Connect (OSTI)

    K.C. Kwon

    2003-01-01

    The direct oxidation of H{sub 2}S to elemental sulfur in the presence of SO{sub 2} is ideally suited for coal gas from commercial gasifiers with a quench system to remove essentially all the trace contaminants except H{sub 2}S. This direct oxidation process has the potential to produce a super clean coal gas more economically than both conventional amine-based processes and HGD/DSRP. The objective of this research is to support the near- and long-term DOE efforts to commercialize this direct oxidation technology. The objectives of this research are to measure kinetics of direct oxidation of H{sub 2}S to elemental sulfur in the presence of a simulated coal gas mixture containing SO{sub 2}, H{sub 2}, and moisture, using 60-{micro}m C-500-04 alumina catalyst particles and a PFA differential fixed-bed micro reactor, and to develop kinetic rate equations and model the direct oxidation process to assist in the design of large-scale plants. To achieve the above-mentioned objectives, experiments on conversion of hydrogen sulfide into elemental sulfur were carried out for the space time range of 0.01-0.047 seconds at 125-155 C to evaluate effects of reaction temperatures, moisture concentrations, reaction pressures on conversion of hydrogen sulfide into elemental sulfur. Simulated coal gas mixtures consist of 61-89 v% hydrogen, 2,300-9,200-ppmv hydrogen sulfide, 1,600-4,900 ppmv sulfur dioxide, and 2.6-13.7 vol % moisture, and nitrogen as remainder. Volumetric feed rates of a simulated coal gas mixture to the reactor are 100-110 cm{sup 3}/min at room temperature and atmospheric pressure (SCCM). The temperature of the reactor is controlled in an oven at 125-155 C. The pressure of the reactor is maintained at 28-127 psia. The following results were obtained based on experimental data generated from the differential reactor system, and their interpretations, (1) Concentration of moisture and concentrations of both H{sub 2}S and SO{sub 2} appear to affect slightly reaction rates of H{sub 2}S with SO{sub 2} over the moisture range of 2.5-13.6 v% moisture at 140 C and 120-123 psia. (2) Concentrations of both H{sub 2}S and SO{sub 2} appear to affect slightly reaction rates of H{sub 2}S with SO{sub 2} over the temperature range of 135-145 C at 5-v% moisture and 112-123 psia. However, reaction rates of H{sub 2}S with SO{sub 2} appear to decrease slightly with increased reaction temperatures over the temperature range of 135-145 C at 5-v% moisture and 112-123 psia. (3) Concentrations of both H{sub 2}S and SO{sub 2} appear to affect slightly reaction rates of H{sub 2}S with SO{sub 2} over the pressure range of 28-123 psia at 5-v% moisture and 140 C. However, reaction rates of H{sub 2}S with SO{sub 2} increase significantly with increased reaction pressures over the pressure range of 28-123 psia at 5-v% moisture and 140 C.

  16. Materials Data on H2S (SG:225) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-04-29

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Kinetics of Direct Oxidation of H2S in Coal Gas to Elemental Sulfur

    SciTech Connect (OSTI)

    K.C. Kwon

    2005-11-01

    Removal of hydrogen sulfide (H{sub 2}S) from coal gasifier gas and sulfur recovery are key steps in the development of Department of Energy's (DOE's) advanced Vision 21 plants that produce electric power and clean transportation fuels with coal and natural gas. These Vision 21 plants will require highly clean coal gas with H{sub 2}S below 1 ppm and negligible amounts of trace contaminants such as hydrogen chloride, ammonia, alkali, heavy metals, and particulate. The conventional method of sulfur removal and recovery employing amine, Claus, and tail-gas treatment is very expensive. A second generation approach developed under DOE's sponsorship employs hot-gas desulfurization (HGD) using regenerable metal oxide sorbents followed by Direct Sulfur Recovery Process (DSRP). However, this process sequence does not remove trace contaminants and is targeted primarily towards the development of advanced integrated gasification combined cycle (IGCC) plants that produce electricity (not both electricity and transportation fuels). There is an immediate as well as long-term need for the development of cleanup processes that produce highly clean coal gas for next generation Vision 21 plants. To this end, a novel process is now under development at several research organizations in which the H{sub 2}S in coal gas is directly oxidized to elemental sulfur over a selective catalyst. Such a process is ideally suited for coal gas from commercial gasifiers with a quench system to remove essentially all the trace contaminants except H{sub 2}S. The direct oxidation of H{sub 2}S to elemental sulfur in the presence of SO{sub 2} is ideally suited for coal gas from commercial gasifiers with a quench system to remove essentially all the trace contaminants except H{sub 2}S. This direct oxidation process has the potential to produce a super clean coal gas more economically than both conventional amine-based processes and HGD/DSRP. The objectives of this research are to measure kinetics of direct oxidation of H{sub 2}S to elemental sulfur in the presence of a simulated coal gas mixture containing SO{sub 2}, H{sub 2}, and moisture, using 160-{micro}m C-500-04 alumina catalyst particles and 400 square cells/inch{sup 2}, {gamma}-Al{sub 2}O{sub 3}-wash-coated monolithic catalyst, and various reactors such as a micro packed-bed reactor, a micro bubble reactor, and a monolithic catalyst reactor, and to develop kinetic rate equations and model the direct oxidation process to assist in the design of large-scale plants. This heterogeneous catalytic reaction has gaseous reactants such as H{sub 2}S and SO{sub 2}. However, this heterogeneous catalytic reaction has heterogeneous products such as liquid elemental sulfur and steam.

  18. Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

    SciTech Connect (OSTI)

    Zheng, L.; Spycher, N.; Xu, T.; Apps, J.; Kharaka, Y.; Birkholzer, J.T.

    2010-11-05

    In this study, reactive transport simulations were used to assess the mobilization and transport of organics with supercritical CO{sub 2} (SCC), and the co-injection and transport of H{sub 2}S with SCC. These processes were evaluated at conditions of typical storage reservoirs, and for cases of hypothetical leakage from a reservoir to an overlying shallower fresh water aquifer. Modeling capabilities were developed to allow the simulation of multiphase flow and transport of H{sub 2}O, CO{sub 2}, H{sub 2}S, as well as specific organic compounds (benzene), coupled with multicomponent geochemical reaction and transport. This included the development of a new simulator, TMVOC-REACT, starting from existing modules of the TOUGH2 family of codes. This work also included an extensive literature review, calculation, and testing of phase-partitioning properties for mixtures of the phases considered. The reactive transport simulations presented in this report are primarily intended to illustrate the capabilities of the new simulator. They are also intended to help evaluate and understand various processes at play, in a more qualitative than quantitative manner, and only for hypothetical scenarios. Therefore, model results are not intended as realistic assessments of groundwater quality changes for specific locations, and they certainly do not provide an exhaustive evaluation of all possible site conditions, especially given the large variability and uncertainty in hydrogeologic and geochemical parameter input into simulations. The first step in evaluating the potential mobilization and transport of organics was the identification of compounds likely to be present in deep storage formations, and likely to negatively impact freshwater aquifers if mobilized by SCC. On the basis of a literature review related to the occurrence of these organic compounds, their solubility in water and SCC, and their toxicity (as reflected by their maximum contaminant levels MCL), benzene was selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In addition, the model considered leakage of the supercritical CO{sub 2}+H{sub 2}S mixture along a preferential pathway to an overlying fresh-water aquifer, followed by reaction of the CO{sub 2}+H{sub 2}S mixture with that aquifer. A simple 2-D model that included a storage formation and a sealing aquitard was developed to simulate the movement of H{sub 2}S in a typical CO{sub 2} storage formation. Model results indicate that H{sub 2}S is stripped off at the edge of the advancing supercritical plume, because of the H{sub 2}S preferential solubility in water compared to CO{sub 2}. The magnitude of H{sub 2}S preferential dissolution, however, decreases with decreasing temperature and pressure. To capture this behavior and evaluate the breakthrough of H{sub 2}S through a leakage pathway (from the deep storage formation to a shallower aquifer), another model was constructed, considering a storage formation, an overlying aquifer, and a vertical leakage pathway between them.

  19. SAPO-34 Membranes for N-2/CH4 separation: Preparation, characterization, separation performance and economic evaluation

    SciTech Connect (OSTI)

    Li, SG; Zong, ZW; Zhou, SJ; Huang, Y; Song, ZN; Feng, XH; Zhou, RF; Meyer, HS; Yu, M; Carreon, MA

    2015-08-01

    SAPO-34 membranes were synthesized by several routes towards N-2/CH4 separation. Membrane synthesis parameters including water content in the gel, crystallization time, support pore size, and aluminum source were investigated. High performance N-2-selective membranes were obtained on 100-nm-pore alumina tubes by using Al(i-C3H7O)(3) as aluminum source with a crystallization time of 6 h. These membranes separated N-2 from CH, with N-2 permeance as high as 500 GPU with separation selectivity of 8 at 24 degrees C. for a 50/50 N-2/CH4 mixture. Nitrogen and CH, adsorption isotherms were measured on SAPO-34 crystals. The N-2 and CH, heats of adsorption were 11 and 15 kJ/mol, respectively, which lead to a preferential adsorption of CE-H-4 over N-2 in the N-2/CH4 mixture. Despite this, the SAPO-34 membranes were selective for N-2 over CH4 in the mixture because N-2 diffuses much faster than CH4 and differences in diffusivity played a more critical role than the competitive adsorption. Preliminary economic evaluation indicates that the required N-2/CH4 selectivity would be 15 in order to maintain a CH4 loss below 10%. For small nitrogen-contaminated gas wells, our current SAPO-34 membranes have potential to compete with the benchmark technology cryogenic distillation for N-2 rejection. (C) 2015 Elsevier B.V. All rights reserved,

  20. Improved Limit on the Permanent Electric Dipole Moment of {sup 199}Hg

    SciTech Connect (OSTI)

    Griffith, W. C.; Swallows, M. D.; Loftus, T. H.; Romalis, M. V.; Heckel, B. R.; Fortson, E. N.

    2009-03-13

    We report the results of a new experimental search for a permanent electric dipole moment of {sup 199}Hg utilizing a stack of four vapor cells. We find d({sup 199}Hg)=(0.49{+-}1.29{sub stat}{+-}0.76{sub syst})x10{sup -29} e cm, and interpret this as a new upper bound, |d({sup 199}Hg)|<3.1x10{sup -29} e cm (95% C.L.). This result improves our previous {sup 199}Hg limit by a factor of 7, and can be used to set new constraints on CP violation in physics beyond the standard model.

  1. Nested reactor chamber and operation for Hg-196 isotope separation process

    DOE Patents [OSTI]

    Grossman, Mark W.

    1991-01-01

    The present invention is directed to an apparatus for use in .sup.196 Hg separation and its method of operation. Specifically, the present invention is directed to a nested reactor chamber useful for .sup.196 Hg isotope separation reactions avoiding the photon starved condition commonly encountered in coaxial reactor systems.

  2. Nested reactor chamber and operation for Hg-196 isotope separation process

    DOE Patents [OSTI]

    Grossman, M.W.

    1991-10-08

    The present invention is directed to an apparatus for use in [sup 196]Hg separation and its method of operation. Specifically, the present invention is directed to a nested reactor chamber useful for [sup 196]Hg isotope separation reactions avoiding the photon starved condition commonly encountered in coaxial reactor systems. 6 figures.

  3. N2O Emissions From 2010 SCR Systems | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    N2O Emissions From 2010 SCR Systems N2O Emissions From 2010 SCR Systems Reviews potential contribution to N2O formation of typical diesel exhaust aftertreatment system based on selective catalytic reduction depending on catalyst properties, and exhaust temperature and gas composition deer11_kamasamudram.pdf (1.2 MB) More Documents & Publications Degradation Mechanisms of Urea Selective Catalytic Reduction Technology Selective ammonia slip catalyst enabling highly efficient NOx removal

  4. Effects of H{sub 2}O, SO{sub 2}, and NO on homogeneous Hg oxidation...

    Office of Scientific and Technical Information (OSTI)

    Effects of Hsub 2O, SOsub 2, and NO on homogeneous Hg oxidation by Clsub 2 Citation Details In-Document Search Title: Effects of Hsub 2O, SOsub 2, and NO on homogeneous Hg ...

  5. Examining Mechanisms of Groundwater Hg(II) Treatment by Reactive Materials: An EXAFS Study

    SciTech Connect (OSTI)

    Gibson, Blair D.; Ptacek, Carol J.; Lindsay, Matthew B.J.; Blowes, David W.

    2012-02-07

    Laboratory batch experiments were conducted to examine mechanisms of Hg(II) removal by reactive materials proposed for groundwater treatment. These materials included granular iron filings (GIF), 1:1 (w/w) mixtures of metallurgical granular Fe powder + elemental S (MGI+S) and elemental Cu + elemental S (Cu+S), granular activated carbon (GAC), attapulgite clay (ATP), ATP treated with 2-amino-5-thiol-1,3,4-thiadiazole (ATP-a), and ATP treated with 2,5-dimercapto-1,3,4-thiadiazole (ATP-d). Following treatment of simulated groundwater containing 4 mg L{sup -1} Hg for 8 or 16 days, the solution pH values ranged from 6.8 to 8.8 and Eh values ranged from +400 to -400 mV. Large decreases in aqueous Hg concentrations were observed for ATP-d (>99%), GIF (95%), MGI+S (94%), and Cu+S (90%). Treatment of Hg was less effective using ATP (29%), ATP-a (69%), and GAC (78%). Extended X-ray absorption fine structure (EXAFS) spectra of Hg on GIF, MGI+S, and GAC indicated the presence of an Hg-O bond at 2.04-2.07 {angstrom}, suggesting that Hg was bound to GIF corrosion products or to oxygen complexes associated with water sorbed to activated carbon. In contrast, bond lengths ranging from 2.35 to 2.48 {angstrom} were observed for Hg in Cu+S, ATP-a, and ATP-d treatments, suggesting the formation of Hg-S bonds.

  6. First-principles binary diffusion coefficients for H, H2 and four normal alkanes + N2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jasper, Ahren W.; Kamarchik, Eugene; Miller, James A.; Klippenstein, Stephen J.

    2014-09-30

    Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N2. The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N2 and H2 + N2 and with recent experimental results for C n H2n+2 + N2, n = 2–4. The detailed classical results are used to test the accuracy of three simplifying assumptions typically made when calculating collision integrals: (1) approximating the intermolecular potential as isotropic, (2) neglecting the internal structuremore » of the colliders (i.e., neglecting inelasticity), and (3) employing unphysical R–12 repulsive interactions. The effect of anisotropy is found to be negligible for H + N2 and H2 + N2 (in agreement with previous quantum mechanical and semiclassical results for systems involving atomic and diatomic species) but is more significant for larger species at low temperatures. For example, the neglect of anisotropy decreases the diffusion coefficient for butane + N2 by 15% at 300 K. The neglect of inelasticity, in contrast, introduces only very small errors. Approximating the repulsive wall as an unphysical R–12 interaction is a significant source of error at all temperatures for the weakly interacting systems H + N2 and H2 + N2, with errors as large as 40%. For the normal alkanes in N2, which feature stronger interactions, the 12/6 Lennard–Jones approximation is found to be accurate, particularly at temperatures above –700 K where it predicts the full-dimensional result to within 5% (although with somewhat different temperature dependence). Overall, the typical practical approach of assuming isotropic 12/6 Lennard–Jones interactions is confirmed to be suitable for combustion applications except for weakly interacting systems, such as H + N2. For these systems, anisotropy and inelasticity

  7. Results of Hg speciation testing on tanks 30, 32, and 37 surface samples

    SciTech Connect (OSTI)

    Bannochie, C. J.

    2015-11-11

    The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team.

  8. Shape coexistence in {sup 180}Hg studied through the {beta} decay of {sup 180}Tl

    SciTech Connect (OSTI)

    Elseviers, J.; Bree, N.; Diriken, J.; Huyse, M.; Ivanov, O.; Van den Bergh, P.; Van Duppen, P.; Andreyev, A. N.; Antalic, S.; Barzakh, A.; Fedorov, D.; Cocolios, T. E.; Seliverstov, M.; Comas, V. F.; Heredia, J. A.; Fedosseyev, V. N.; Marsh, B. A.; Franchoo, S.; Page, R. D.

    2011-09-15

    The {beta}{sup +}/EC decay of {sup 180}Tl and excited states in the daughter nucleus {sup 180}Hg have been investigated at the CERN On-Line Isotope Mass Separator (ISOLDE) facility. Many new low-lying energy levels were observed in {sup 180}Hg, of which the most significant are the 0{sub 2}{sup +} at 419.6 keV and the 2{sub 2}{sup +} at 601.3 keV. The former is the bandhead of an excited band in {sup 180}Hg assumed originally to be of prolate nature. From the {beta} feeding to the different states in {sup 180}Hg, the ground-state spin of {sup 180}Tl was deduced to be (4{sup -},5{sup -}).

  9. Lean NOx Trap Regeneration Selectivity Towards N2O -- Similarities and

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Differences Between H2, CO and C3H6 Reductants | Department of Energy Regeneration Selectivity Towards N2O -- Similarities and Differences Between H2, CO and C3H6 Reductants Lean NOx Trap Regeneration Selectivity Towards N2O -- Similarities and Differences Between H2, CO and C3H6 Reductants At lower-intermediate exhaust temperatures, N2O is emitted in two peaks. This presentation uses a global model for the primary and secondary peaks to explain the chemical reactions. deer12_bartova.pdf

  10. Selective Binding of O2 over N2 in a Redox-Active Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites Previous Next List E. D. Bloch, L. J. Murray, W. L. Queen, S. ...

  11. Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    do this, we first identified a suitable force field for describing CO2, N2, and CH4 adsorption in ZIFs. On the basis of the validated force field, adsorption selectivities of the...

  12. The new barium zinc mercurides Ba{sub 3}ZnHg{sub 10} and BaZn{sub 0.6}Hg{sub 3.4} - Synthesis, crystal and electronic structure

    SciTech Connect (OSTI)

    Schwarz, Michael; Wendorff, Marco; Roehr, Caroline

    2012-12-15

    The title compounds Ba{sub 3}ZnHg{sub 10} and BaZn{sub 0.6}Hg{sub 3.4} were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures, which both represent new structure types, have been determined using single crystal X-ray data. The structure of Ba{sub 3}ZnHg{sub 10} (orthorhombic, oP28, space group Pmmn, a=701.2(3), b=1706.9(8), c=627.3(3)pm, Z=2, R1=0.0657) contains folded 4{sup 4} Hg nets, where the meshes form the bases of flat rectangular pyramids resembling the structure of BaAl{sub 4}. The flat pyramids are connected via Hg-Zn/Hg bonds, leaving large channels at the folds, in which Ba(1) and Hg(2) atoms alternate. Whereas the remaining Hg/Zn atoms form a covalent 3D network of three- to five-bonded atoms with short M-M distances (273-301 pm; CN 9-11), the Hg(2) atoms in the channels adopt a comparatively large coordination number of 12 and increased distances (317-348 pm) to their Zn/Hg neighbours. In the structure of BaZn{sub 0.6}Hg{sub 3.4} (cubic, cI320, space group I4{sup Macron }3d, a=2025.50(7) pm, Z=64, R1=0.0440), with a chemical composition not much different from that of Ba{sub 3}ZnHg{sub 10}, the Zn/Hg atoms of the mixed positions M(1/2) are arranged in an slightly distorted primitive cubic lattice with a 4 Multiplication-Sign 4 Multiplication-Sign 4 subcell relation to the unit cell. The 24 of the originating 64 cubes contain planar cis tetramers Hg(5,6){sub 4} with Hg in a nearly trigonal planar or tetrahedral coordination. In another 24 of the small cubes, two opposing faces are decorated by Hg(3,4){sub 2} dumbbells, two by Ba(2) atoms respectively. The third type of small cubes are centered by Ba(1) atoms only. The complex 3D polyanionic Hg/Zn network thus formed is compared with the Hg partial structure in Rb{sub 3}Hg{sub 20} applying a group-subgroup relation. Despite their different overall structures, the connectivity of the negatively charged Hg atoms, the rather metallic Zn bonding characteristic

  13. In-beam conversion-electron spectroscopy of {sup 180}Hg

    SciTech Connect (OSTI)

    Page, R. D.; Wiseman, D. R.; Butler, P. A.; Herzberg, R.-D.; Jones, G. D.; Joss, D. T.; Keenan, A.; Rainovski, G. I.; Andreyev, A. N.; Grahn, T.; Greenlees, P. T.; Jones, P. M.; Julin, R.; Juutinen, S.; Kankaanpaeae, H.; Kettunen, H.; Kuusiniemi, P.; Leino, M.; Muikku, M.; Nieminen, P.

    2011-09-15

    Excited states in {sup 180}Hg were populated using the {sup 147}Sm({sup 36}Ar,3n){sup 180}Hg reaction and studied by in-beam conversion-electron spectroscopy. Conversion electrons emitted at the target position were measured using the Silicon Array for Conversion Electron Detection (SACRED) spectrometer and tagged through the characteristic {alpha} decays of {sup 180}Hg detected in a position-sensitive silicon strip detector located at the focal plane of the gas-filled recoil separator Recoil Ion Transport Unit (RITU). Electron conversion of transitions previously assigned to {sup 180}Hg through in-beam {gamma}-ray spectroscopy studies was identified up to the 10{sup +}{yields}8{sup +} transition and the intensities of the conversion-electron transitions were found to be consistent with the previous multipolarity assignments. Evidence was also found for two highly converted transitions in {sup 180}Hg: a 167 keV transition is interpreted as the transition from the newly identified 2{sub 2}{sup +} state at 601 keV to the 2{sub 1}{sup +} state at 434 keV, while a 420 keV transition is assigned as the E0 decay from the 0{sup +} bandhead of the prolate-deformed configuration to the weakly deformed ground state.

  14. The new Hg-rich barium indium mercurides BaIn{sub x}Hg{sub 7−x} (x=3.1) and BaIn{sub x}Hg{sub 11−x} (x=0–2.8)

    SciTech Connect (OSTI)

    Wendorff, Marco; Schwarz, Michael; Röhr, Caroline

    2013-07-15

    The title compounds BaIn{sub x}Hg{sub 7−x} (x=3.1(1)) and BaIn{sub x}Hg{sub 11−x} (x=0–2.8) were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures have been determined using single crystal X-ray data. BaIn{sub x}Hg{sub 7−x} (x=3.1(1)) crystallizes in a new structure type (orthorhombic, oC16, space group Cmmm: a=512.02(1), b=1227.68(3), c=668.61(2) pm, Z=2, R1=0.0311). In the structure, the atoms of the three crystallographically different mixed In/Hg positions form planar nets of four-, six- and eight-membered rings. These nets are shifted against each other such that the four-membered rings form empty distorted cubes. The cubes are connected via common edges, corners and folded ladders, which are also found in BaIn{sub 2}/BaHg{sub 2} (KHg{sub 2} structure type) and BaIn (α-NaHg type). The Ba atoms are centered in the eight-membered rings and exhibit an overall coordination number of 20. The [BaM{sub 20}] polyhedra and twice as many distorted [M{sub 8}] cubes tesselate the space. BaIn{sub 2.8}Hg{sub 8.2} (cubic, cP36, space group Pm3{sup ¯}m, a=961.83(1) pm, Z=3, R1=0.0243) is the border compound of the phase width BaIn{sub x}Hg{sub 11−x} of the rare BaHg{sub 11} structure type. In the structure, ideal [M{sub 8}] cubes (at the corners of the unit cell) and BaM{sub 20} polyhedra (at the edges of the unit cell) represent the building blocks comparable to the other new In mercuride. In accordance with the increased In/Hg content, additional M-pure regions appear: the center of the unit cell contains a huge [Hg(1)M(2){sub 12}M(3,4){sub 32}] polyhedron, a Hg-centered cuboctahedron of In/Hg atoms surrounded by a capped cantellated cube of 32 additional M atoms. For both structure types, the bonding situation and the ‘coloring’, i.e. the In/Hg distribution of the polyanionic network, are discussed considering the different sizes of the atoms and the charge distribution (Bader AIM charges), which have been

  15. Manifold and method of batch measurement of Hg-196 concentration using a mass spectrometer

    DOE Patents [OSTI]

    Grossman, M.W.; Evans, R.

    1991-11-26

    A sample manifold and method of its use has been developed so that milligram quantities of mercury can be analyzed mass spectroscopically to determine the [sup 196]Hg concentration to less than 0.02 atomic percent. Using natural mercury as a standard, accuracy of [+-]0.002 atomic percent can be obtained. The mass spectrometer preferably used is a commercially available GC/MS manufactured by Hewlett Packard. A novel sample manifold is contained within an oven allowing flow rate control of Hg into the MS. Another part of the manifold connects to an auxiliary pumping system which facilitates rapid clean up of residual Hg in the manifold. Sample cycle time is about 1 hour. 8 figures.

  16. Manifold and method of batch measurement of Hg-196 concentration using a mass spectrometer

    DOE Patents [OSTI]

    Grossman, Mark W.; Evans, Roger

    1991-01-01

    A sample manifold and method of its use has been developed so that milligram quantities of mercury can be analyzed mass spectroscopically to determine the .sup.196 Hg concentration to less than 0.02 atomic percent. Using natural mercury as a standard, accuracy of .+-.0.002 atomic percent can be obtained. The mass spectrometer preferably used is a commercially available GC/MS manufactured by Hewlett Packard. A novel sample manifold is contained within an oven allowing flow rate control of Hg into the MS. Another part of the manifold connects to an auxiliary pumping system which facilitates rapid clean up of residual Hg in the manifold. Sample cycle time is about 1 hour.

  17. Nonlinear terahertz response of HgTe/CdTe quantum wells

    SciTech Connect (OSTI)

    Chen, Qinjun; Sanderson, Matthew; Zhang, Chao

    2015-08-24

    Without breaking the topological order, HgTe/CdTe quantum wells can have two types of bulk band structure: direct gap type (type I) and indirect gap type (type II). We report that the strong nonlinear optical responses exist in both types of bulk states under a moderate electric field in the terahertz regime. Interestingly, for the type II band structure, the third order conductivity changes sign when chemical potentials lies below 10 meV due to the significant response of the hole excitation close to the bottom of conduction band. Negative nonlinear conductivities suggest that HgTe/CdTe quantum wells can find application in the gain medium of a laser for terahertz radiation. The thermal influences on nonlinear optical responses of HgTe/CdTe quantum wells are also studied.

  18. H.G. Rickover, 1964 | U.S. DOE Office of Science (SC)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    H.G. Rickover, 1964 The Enrico Fermi Award Fermi Award Home Nomination & Selection Guidelines Award Laureates 2010's 2000's 1990's 1980's 1970's 1960's 1950's Ceremony The Life of Enrico Fermi Contact Information The Enrico Fermi Award U.S. Department of Energy SC-2/Germantown Building 1000 Independence Ave., SW Washington, DC 20585 P: (301) 903-2411 E: Email Us 1960's H.G. Rickover, 1964 Print Text Size: A A A FeedbackShare Page Citation For engineering and demonstrative leadership in the

  19. Systematics of (n,2n) and (n,3n) Cross Sections.

    Energy Science and Technology Software Center (OSTI)

    1991-10-08

    Version 00 SC2N3N can be used to calculate the (n2n) and (n3n) cross section in the energy region from threshold to about 25 MeV with the systematics parameters which well reproduce the experiment in the mass region of 23.le.A.le.238 (especially between 45 and 197.)

  20. General N=2 supersymmetric quantum mechanical model: Supervariable approach to its off-shell nilpotent symmetries

    SciTech Connect (OSTI)

    Krishna, S.; Shukla, A.; Malik, R.P.

    2014-12-15

    Using the supersymmetric (SUSY) invariant restrictions on the (anti-)chiral supervariables, we derive the off-shell nilpotent symmetries of the general one (0+1)-dimensional N=2 SUSY quantum mechanical (QM) model which is considered on a (1, 2)-dimensional supermanifold (parametrized by a bosonic variable t and a pair of Grassmannian variables θ and θ-bar with θ{sup 2}=(θ-bar){sup 2}=0,θ(θ-bar)+(θ-bar)θ=0). We provide the geometrical meanings to the two SUSY transformations of our present theory which are valid for any arbitrary type of superpotential. We express the conserved charges and Lagrangian of the theory in terms of the supervariables (that are obtained after the application of SUSY invariant restrictions) and provide the geometrical interpretation for the nilpotency property and SUSY invariance of the Lagrangian for the general N=2 SUSY quantum theory. We also comment on the mathematical interpretation of the above symmetry transformations. - Highlights: • A novel method has been proposed for the derivation of N=2 SUSY transformations. • General N=2 SUSY quantum mechanical (QM) model with a general superpotential, is considered. • The above SUSY QM model is generalized onto a (1, 2)-dimensional supermanifold. • SUSY invariant restrictions are imposed on the (anti-)chiral supervariables. • Geometrical meaning of the nilpotency property is provided.

  1. New operation strategy for driving the selectivity of NOx reduction to N2, NH3 or N2O during lean/rich cycling of a lean NOx trap catalyst

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mráček, David; Koci, Petr; Choi, Jae -Soon; Partridge, Jr., William P.

    2015-09-08

    Periodical regeneration of NOx storage catalyst (also known as lean NOx trap) by short rich pulses of CO, H2 and hydrocarbons is necessary for the reduction of nitrogen oxides adsorbed on the catalyst surface. Ideally, the stored NOx is converted into N2, but N2O and NH3 by-products can be formed as well, particularly at low-intermediate temperatures. The N2 and N2O products are formed concurrently in two peaks. The primary peaks appear immediately after the rich-phase inception, and tail off with the breakthrough of the reductant front accompanied by NH3 product. In addition, the secondary N2 and N2O peaks then appearmore » at the rich-to-lean transition as a result of reactions between surface-deposited reductants/intermediates (CO, HC, NH3, — NCO) and residual stored NOx under increasingly lean conditions.« less

  2. SYNTHESIS AND CHARACTERIZATION OF CO-AND H2S-TOLERANT ELECTROCATALYSTS FOR PEM FUEL CELL

    SciTech Connect (OSTI)

    Shamsuddin Ilias

    2004-03-31

    The present state-of-art Proton Exchange Membrane Fuel Cell (PEMFC) technology is based on platinum (Pt) as a catalyst for both the fuel (anode) and air (cathode) electrodes. This catalyst is highly active but susceptible to poisoning by CO, which may be present in the H{sub 2}-fuel used or may be introduced during the fuel processing. Presence of trace amount of CO and H{sub 2}S in the H{sub 2}-fuel poisons the anode irreversibly and decreases the performance of the PEMFCs. In an effort to reduce the Pt-loading and improve the PEMFC performance, we propose to synthesize a number of Pt-based binary, ternary, and quaternary electrocatalysts using Ru, Mo, Ir, Ni, and Co as a substitute for Pt. By fine-tuning the metal loadings and compositions of candidate electrocatalysts, we plan to minimize the cost and optimize the catalyst activity and performance in PEMFC. The feasibility of the novel electrocatalysts will be demonstrated in the proposed effort with gas phase CO and H{sub 2}S concentrations typical of those found in reformed fuel gas with coal/natural gas/methanol feedstocks. During this reporting period several bi-metallic electrocatalysts were synthesized and tested in MEAs. From Galvonstatic study the catalytic activity was found in the order of: Pt/Ru/C > Pt/Mo/C > Pt/Ir/C > Pt/Ni/C > Pt/Cr/C. Work in progress to further study these catalysts for CO-tolerance in PEMFC and identify potential candidate metals for synthesis of trimetallic electrocatalysts.

  3. SYNTHESIS AND CHARACTERIZATION OF CO-AND H2S-TOLERANT ELECTROCATALYSTS FOR PEM FUEL CELL

    SciTech Connect (OSTI)

    Shamsuddin Ilias

    2005-03-29

    The present state-of-art Proton Exchange Membrane Fuel Cell (PEMFC) technology is based on platinum (Pt) as a catalyst for both the fuel (anode) and air (cathode) electrodes. This catalyst is highly active but susceptible to poisoning by CO, which may be present in the H{sub 2}-fuel used or may be introduced during the fuel processing. Presence of trace amount of CO and H{sub 2}S in the H{sub 2}-fuel poisons the anode irreversibly and decreases the performance of the PEMFCs. In an effort to reduce the Pt-loading and improve the PEMFC performance, we propose to synthesize a number of Pt-based binary, ternary, and quaternary electrocatalysts using Ru, Mo, Ir, Ni, and Co as a substitute for Pt. By fine-tuning the metal loadings and compositions of candidate electrocatalysts, we plan to minimize the cost and optimize the catalyst activity and performance in PEMFC. The feasibility of the novel electrocatalysts will be demonstrated in the proposed effort with gas phase CO and H{sub 2}S concentrations typical of those found in reformed fuel gas with coal/natural gas/methanol feedstocks. During this reporting period several bi-metallic electrocatalysts were synthesized using ultra-sonication. These catalysts (Pt/Ru, Pt/Mo and Pt/Ir) were tested in MEAs. From Galvonstatic study the catalytic activity was found in the order of: Pt/Ru/C > Pt/Mo/C > Pt/Ir/C. It appears that electrocatalysts prepared by ultra-sonication process are more active compared to the conventional technique. Work is in progress to further study these catalysts for CO-tolerance in PEMFC and identify potential candidate metals for synthesis of tri-metallic electrocatalysts.

  4. Modeling of fate and transport of co-injection of H2S with CO2 in deep saline formations

    SciTech Connect (OSTI)

    Zhang, W.; Xu, T.; Li, Y.

    2010-12-15

    The geological storage of CO{sub 2} in deep saline formations is increasing seen as a viable strategy to reduce the release of greenhouse gases into the atmosphere. However, costs of capture and compression of CO{sub 2} from industrial waste streams containing small quantities of sulfur and nitrogen compounds such as SO{sub 2}, H{sub 2}S and N{sub 2} are very expensive. Therefore, studies on the co-injection of CO{sub 2} containing other acid gases from industrial emissions are very important. In this paper, numerical simulations were performed to study the co-injection of H{sub 2}S with CO{sub 2} in sandstone and carbonate formations. Results indicate that the preferential dissolution of H{sub 2}S gas (compared with CO{sub 2} gas) into formation water results in the delayed breakthrough of H{sub 2}S gas. Co-injection of H{sub 2}S results in the precipitation of pyrite through interactions between the dissolved H{sub 2}S and Fe{sup 2+} from the dissolution of Fe-bearing minerals. Additional injection of H{sub 2}S reduces the capabilities for solubility and mineral trappings of CO{sub 2} compared to the CO{sub 2} only case. In comparison to the sandstone (siliciclastic) formation, the carbonate formation is less favorable to the mineral sequestration of CO{sub 2}. Different from CO{sub 2} mineral trapping, the presence of Fe-bearing siliciclastic and/or carbonate is more favorable to the H{sub 2}S mineral trapping.

  5. Rate of H2S and CO2 attack on pozzolan-amended Class H well cement...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Journal Name: International Journal of Greenhouse Gas Control; Journal Volume: 27 Publisher: Elsevier Research Org: National Energy Technology Laboratory - ...

  6. Combined Theoretical and Experimental Investigation and Design of H2S Tolerant Anode for Solid Oxide Fuel Cells

    SciTech Connect (OSTI)

    Gerardine G. Botte; Damilola Daramola; Madhivanan Muthuvel

    2009-01-07

    A solid oxide fuel cell (SOFC) is a high temperature fuel cell and it normally operates in the range of 850 to 1000 C. Coal syngas has been considered for use in SOFC systems to produce electric power, due to its high temperature and high hydrogen and carbon monoxide content. However, coal syngas also has contaminants like carbon dioxide (CO{sub 2}) and hydrogen sulfide (H{sub 2}S). Among these contaminants, H{sub 2}S is detrimental to electrode material in SOFC. Commonly used anode material in SOFC system is nickel-yttria stabilized zirconia (Ni-YSZ). The presence of H{sub 2}S in the hydrogen stream will damage the Ni anode and hinder the performance of SOFC. In the present study, an attempt was made to understand the mechanism of anode (Ni-YSZ) deterioration by H{sub 2}S. The study used computation methods such as quantum chemistry calculations and molecular dynamics to predict the model for anode destruction by H{sub 2}S. This was done using binding energies to predict the thermodynamics and Raman spectroscopy to predict molecular vibrations and surface interactions. On the experimental side, a test stand has been built with the ability to analyze button cells at high temperature under syngas conditions.

  7. Highly Attrition Resistant Zinc Oxide-Based Sorbents for H2S Removal by Spray Drying Technique

    SciTech Connect (OSTI)

    Ryu, C.K.; Lee, J.B.; Ahn, D.H.; Kim, J.J.; Yi, C.K.

    2002-09-19

    Primary issues for the fluidized-bed/transport reactor process are high attrition resistant sorbent, its high sorption capacity and regenerability, durability, and cost. The overall objective of this project is the development of a superior attrition resistant zinc oxide-based sorbent for hot gas cleanup in integrated coal gasification combined cycle (IGCC). Sorbents applicable to a fluidized-bed hot gas desulfurization process must have a high attrition resistance to withstand the fast solid circulation between a desulfurizer and a regenerator, fast kinetic reactions, and high sulfur sorption capacity. The oxidative regeneration of zinc-based sorbent usually initiated at greater than 600 C with highly exothermic nature causing deactivation of sorbent as well as complication of sulfidation process by side reaction. Focusing on solving the sorbent attrition and regenerability of zinc oxide-based sorbent, we have adapted multi-binder matrices and direct incorporation of regeneration promoter. The sorbent forming was done with a spray drying technique that is easily scalable to commercial quantity.

  8. Enhanced O-2 Selectivity versus N-2 by Partial Metal Substitution in Cu-BTC

    SciTech Connect (OSTI)

    Sava Gallis, Dorina F.; Parkes, Marie V.; Greathouse, Jeffery A.; Zhang, Xiaoyi; Nenoff, Tina M.

    2015-03-24

    Here, we describe the homogeneous substitution of Mn, Fe, and Co at various levels into a prototypical metal organic framework (MOP), namely Cu-BTC (HKUST-1), and the effect of that substitution on preferential gas sorption. Using a combination of density functional theory (DFT) calculations, postsynthetic metal substitutions, materials characterization, and gas sorption testing, we demonstrate that the identity of the metal ion has a quantifiable effect on their oxygen and nitrogen sorption properties at cryogenic temperatures. An excellent correlation is found between O-2/N-2 selectivities determined experimentally at 77 K and the difference in O-2 and N-2 binding energies calculated from DFT modeling data: Mn > Fe Co >> Cu. Room temperature gas sorption studies were also performed and correlated with metal substitution. The Fe-exchanged sample shows a significantly higher nitrogen isosteric heat of adsorption at temperatures close to ambient conditions (273-298 K) as compared to all other metals studied, indicative of favorable interactions between N-2 and coordinatively unsaturated Fe metal centers. Interestingly, differences in gas adsorption results at cryogenic and room temperatures are evident; they are explained by comparing experimental results with DFT binding energies (0 K) and room temperature Grand Canonical Monte Carlo simulations.

  9. Enhanced O2 selectivity versus N2 by partial metal substitution in Cu-BTC

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sava Gallis, Dorina F.; Parkes, Marie V.; Greathouse, Jeffery A.; Zhang, Xiaoyi; Nenoff, Tina M.

    2015-03-05

    Here we describe the homogeneous substitution of Mn, Fe and Co at various levels into a prototypical metal-organic framework (MOF), namely Cu-BTC (HKUST-1), and the effect of that substitution on preferential gas sorption. Using a combination of density functional theory (DFT) calculations, postsynthetic metal substitutions, materials characterization, and gas sorption testing, we demonstrate that the identity of the metal ion has a quantifiable effect on their oxygen and nitrogen sorption properties at cryogenic temperatures. An excellent correlation is found between O2/N2 selectivities determined experimentally at 77 K and the difference in O2 and N2 binding energies calculated from DFT modelingmore » data: Mn > Fe > Co > Cu. Room temperature gas sorption studies were also performed and correlated with metal substitution. The Fe-exchanged sample shows a significantly higher nitrogen isosteric heat of adsorption at temperatures close to ambient conditions (273 K - 298 K) as compared to all other metals studied, indicative of favorable interactions between N2 and coordinatively unsaturated Fe metal centers. Furthermore, differences in gas adsorption results at cryogenic and room temperatures are evident; they are explained by comparing experimental results with DFT binding energies (0 K) and room temperature Grand Canonical Monte Carlo simulations.« less

  10. Axi-symmetrical flow reactor for [sup 196]Hg photochemical enrichment

    DOE Patents [OSTI]

    Grossman, M.W.

    1991-04-30

    The present invention is directed to an improved photochemical reactor useful for the isotopic enrichment of a predetermined isotope of mercury, especially, [sup 196]Hg. Specifically, two axi-symmetrical flow reactors were constructed according to the teachings of the present invention. These reactors improve the mixing of the reactants during the photochemical enrichment process, affording higher yields of the desired [sup 196]Hg product. Measurements of the variation of yield (Y) and enrichment factor (E) along the flow axis of these reactors indicates very substantial improvement in process uniformity compared to previously used photochemical reactor systems. In one preferred embodiment of the present invention, the photoreactor system was built such that the reactor chamber was removable from the system without disturbing the location of either the photochemical lamp or the filter employed therewith. 10 figures.

  11. Axi-symmetrical flow reactor for .sup.196 Hg photochemical enrichment

    DOE Patents [OSTI]

    Grossman, Mark W.

    1991-01-01

    The present invention is directed to an improved photochemical reactor useful for the isotopic enrichment of a predetermined isotope of mercury, especially, .sup.196 Hg. Specifically, two axi-symmetrical flow reactors were constructed according to the teachings of the present invention. These reactors improve the mixing of the reactants during the photochemical enrichment process, affording higher yields of the desired .sup.196 Hg product. Measurements of the variation of yield (Y) and enrichment factor (E) along the flow axis of these reactors indicates very substantial improvement in process uniformity compared to previously used photochemical reactor systems. In one preferred embodiment of the present invention, the photoreactor system was built such that the reactor chamber was removable from the system without disturbing the location of either the photochemical lamp or the filter employed therewith.

  12. Automated product recovery in a Hg-196 photochemical isotope separation process

    DOE Patents [OSTI]

    Grossman, M.W.; Speer, R.

    1992-07-21

    A method of removing deposited product from a photochemical reactor used in the enrichment of [sup 196]Hg has been developed and shown to be effective for rapid re-cycling of the reactor system. Unlike previous methods relatively low temperatures are used in a gas and vapor phase process of removal. Importantly, the recovery process is understood in a quantitative manner so that scaling design to larger capacity systems can be easily carried out. 2 figs.

  13. Automated product recovery in a HG-196 photochemical isotope separation process

    DOE Patents [OSTI]

    Grossman, Mark W.; Speer, Richard

    1992-01-01

    A method of removing deposited product from a photochemical reactor used in the enrichment of .sup.196 Hg has been developed and shown to be effective for rapid re-cycling of the reactor system. Unlike previous methods relatively low temperatures are used in a gas and vapor phase process of removal. Importantly, the recovery process is understood in a quantitative manner so that scaling design to larger capacity systems can be easily carried out.

  14. Background limited mid-infrared photodetection with photovoltaic HgTe colloidal quantum dots

    SciTech Connect (OSTI)

    Guyot-Sionnest, Philippe Roberts, John Andris

    2015-12-21

    The photovoltaic response of thin films of HgTe colloidal quantum dots in the 3–5 μm range is observed. With no applied bias, internal quantum efficiency exceeding 40%, specific detectivity above 10{sup 10} Jones and microseconds response times are obtained at 140 K. The cooled devices detect the ambient thermal radiation. A detector with 5.25 μm cut-off achieves Background Limited Infrared Photodetection at 90 K.

  15. Homogeneous and Heterogeneous Reaction and Transformation of Hg and Trace Metals in Combustion Systems

    SciTech Connect (OSTI)

    J. Helble; Clara Smith; David Miller

    2009-08-31

    The overall goal of this project was to produce a working dynamic model to predict the transformation and partitioning of trace metals resulting from combustion of a broad range of fuels. The information provided from this model will be instrumental in efforts to identify fuels and conditions that can be varied to reduce metal emissions. Through the course of this project, it was determined that mercury (Hg) and arsenic (As) would be the focus of the experimental investigation. Experiments were therefore conducted to examine homogeneous and heterogeneous mercury oxidation pathways, and to assess potential interactions between arsenic and calcium. As described in this report, results indicated that the role of SO{sub 2} on Hg oxidation was complex and depended upon overall gas phase chemistry, that iron oxide (hematite) particles contributed directly to heterogeneous Hg oxidation, and that As-Ca interactions occurred through both gas-solid and within-char reaction pathways. Modeling based on this study indicated that, depending upon coal type and fly ash particle size, vaporization-condensation, vaporization-surface reaction, and As-CaO in-char reaction all play a role in arsenic transformations under combustion conditions.

  16. Evaluation of HgI[sub 2] detectors for lead detection in paint

    SciTech Connect (OSTI)

    Wang, Y.J.; Iwanczyk, J.S.; Graham, W.R. )

    1993-08-01

    The authors conducted a laboratory study of HgI[sub 2] spectrometers used for in-situ determination of lead on painted surfaces. [sup 109]Cd and [sup 57]Co isotopes have been used to excite lead characteristic x-rays from samples. The energy resolution of HgI[sub 2] detectors in the energy region corresponding to lead K x-rays has been measured. An energy resolution of 880 eV (FWHM) for the 60 keV line from an [sup 241]Am source has been obtained. Measurements using thin film standards ranging from 0.5 mg Pb/cm[sup 2] to 2 mg Pb/cm[sup 2] have been conducted. Detection limits, accuracy and precision of the measurements have been estimated. Based upon a comparison of the results that the authors have obtained with the performance of existing detector technology, the HgI[sub 2] detectors seem to be the best solution for handheld XRF lead analyzers.

  17. Phase Concentration Determination of Fe16N2 Using State of the Art Neutron Scattering Techniques

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bennett, S. P.; Feygenson, M.; Jiang, Y.; Zande, B. J.; Zhang, X.; Sankar, S. G.; Wang, J. P.; Lauter, V.

    2016-03-25

    Limitation on the availability of rare earth elements have made it imperative that new high energy product rare earth free permanent magnet materials are developed for the next generation of energy systems. One promising low cost permanent magnet candidate for a high energy magnet is -Fe16N2, whose giant magnetic moment has been predicted to be well above any other from conventional first principles calculations. Despite its great promise, the phase is metastable; making synthesis of the pure phase difficult, resulting in less than ideal magnetic characteristics. This instability gives way to a slew of possible secondary phases (i.e. -Fe, Fe2O3,more » Fe8N, Fe4N ) whose concentrations are difficult to detect by conventional x-ray diffraction. Moreover, we show how high resolution neutron diffraction and polarized neutron reflectometry can be used to extract the phase concentration ratio of the giant magnetic phase from ultra-small powder sample sizes (~0.1g) and thin films. These studies have led to the discovery of promising fabrication methods for both homogeneous thin films, and nanopowders containing the highest reported to date (>95%) phase concentrations of room temperature stable -Fe16N2.« less

  18. Ultrasensitive detection of Hg{sup 2+} using oligonucleotide-functionalized AlGaN/GaN high electron mobility transistor

    SciTech Connect (OSTI)

    Cheng, Junjie; Li, Jiadong; Miao, Bin; Wu, Dongmin; Wang, Jine; Pei, Renjun; Wu, Zhengyan

    2014-08-25

    An oligonucleotide-functionalized ion sensitive AlGaN/GaN high electron mobility transistor (HEMT) was fabricated to detect trace amounts of Hg{sup 2+}. The advantages of ion sensitive AlGaN/GaN HEMT and highly specific binding interaction between Hg{sup 2+} and thymines were combined. The current response of this Hg{sup 2+} ultrasensitive transistor was characterized. The current increased due to the accumulation of Hg{sup 2+} ions on the surface by the highly specific thymine-Hg{sup 2+}-thymine recognition. The dynamic linear range for Hg{sup 2+} detection has been determined in the concentrations from 10{sup −14} to 10{sup −8} M and a detection limit below 10{sup −14} M level was estimated, which is the best result of AlGaN/GaN HEMT biosensors for Hg{sup 2+} detection till now.

  19. Quantum Anomalous Hall Effect in Hg_1-yMn_yTe Quantum Wells

    SciTech Connect (OSTI)

    Liu, Chao-Xing; Qi, Xiao-Liang; Dai, Xi; Fang, Zhong; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.

    2010-03-19

    The quantum Hall effect is usually observed when the two-dimensional electron gas is subjected to an external magnetic field, so that their quantum states form Landau levels. In this work we predict that a new phenomenon, the quantum anomalous Hall effect, can be realized in Hg{sub 1-y}Mn{sub y}Te quantum wells, without the external magnetic field and the associated Landau levels. This effect arises purely from the spin polarization of the Mn atoms, and the quantized Hall conductance is predicted for a range of quantum well thickness and the concentration of the Mn atoms. This effect enables dissipationless charge current in spintronics devices.

  20. Quantum Hall effect in HgTe quantum wells at nitrogen temperatures

    SciTech Connect (OSTI)

    Kozlov, D. A. Kvon, Z. D.; Mikhailov, N. N.; Dvoretskii, S. A.; Weishäupl, S.; Krupko, Y.; Portal, J.-C.

    2014-09-29

    We report on the observation of quantized Hall plateaus in a system of two-dimensional Dirac fermions, implemented in a 6.6 nm HgTe quantum well at magnetic fields up to 34 T at nitrogen temperatures. The activation energies determined from the temperature dependence of the longitudinal resistivity are found to be almost equal for the filling factors ν of 1 and 2. This indicates that the large values of the g-factor (about 30–40) remain unchanged at very strong magnetic fields.

  1. Temperature cycling vapor deposition HgI.sub.2 crystal growth

    DOE Patents [OSTI]

    Schieber, Michael M.; Beinglass, Israel; Dishon, Giora

    1977-01-01

    A method and horizontal furnace for vapor phase growth of HgI.sub.2 crystals which utilizes controlled axial and radial airflow to maintain the desired temperature gradients. The ampoule containing the source material is rotated while axial and radial air tubes are moved in opposite directions during crystal growth to maintain a desired distance and associated temperature gradient with respect to the growing crystal, whereby the crystal interface can advance in all directions, i.e., radial and axial according to the crystallographic structure of the crystal. Crystals grown by this method are particularly applicable for use as room-temperature nuclear radiation detectors.

  2. Report on International Collaboration Involving the FE Heater and HG-A Tests at Mont Terri

    SciTech Connect (OSTI)

    Houseworth, Jim; Rutqvist, Jonny; Asahina, Daisuke; Chen, Fei; Vilarrasa, Victor; Liu, Hui-Hai; Birkholzer, Jens

    2013-11-06

    Nuclear waste programs outside of the US have focused on different host rock types for geological disposal of high-level radioactive waste. Several countries, including France, Switzerland, Belgium, and Japan are exploring the possibility of waste disposal in shale and other clay-rich rock that fall within the general classification of argillaceous rock. This rock type is also of interest for the US program because the US has extensive sedimentary basins containing large deposits of argillaceous rock. LBNL, as part of the DOE-NE Used Fuel Disposition Campaign, is collaborating on some of the underground research laboratory (URL) activities at the Mont Terri URL near Saint-Ursanne, Switzerland. The Mont Terri project, which began in 1995, has developed a URL at a depth of about 300 m in a stiff clay formation called the Opalinus Clay. Our current collaboration efforts include two test modeling activities for the FE heater test and the HG-A leak-off test. This report documents results concerning our current modeling of these field tests. The overall objectives of these activities include an improved understanding of and advanced relevant modeling capabilities for EDZ evolution in clay repositories and the associated coupled processes, and to develop a technical basis for the maximum allowable temperature for a clay repository. The R&D activities documented in this report are part of the work package of natural system evaluation and tool development that directly supports the following Used Fuel Disposition Campaign (UFDC) objectives: ? Develop a fundamental understanding of disposal-system performance in a range of environments for potential wastes that could arise from future nuclear-fuel-cycle alternatives through theory, simulation, testing, and experimentation. ? Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel-cycle alternatives, evolving from generic models to more robust models of performance

  3. Temperature-sensitive junction transformations for mid-wavelength HgCdTe photovoltaic infrared detector arrays by laser beam induced current microscope

    SciTech Connect (OSTI)

    Qiu, Weicheng; Hu, Weida Lin, Tie; Yin, Fei; Zhang, Bo; Chen, Xiaoshuang; Lu, Wei; Cheng, Xiang'ai Wang, Rui

    2014-11-10

    In this paper, we report on the disappearance of the photosensitive area extension effect and the unusual temperature dependence of junction transformation for mid-wavelength, n-on-p HgCdTe photovoltaic infrared detector arrays. The n-type region is formed by B{sup +} ion implantation on Hg-vacancy-doped p-type HgCdTe. Junction transformations under different temperatures are visually captured by a laser beam induced current microscope. A physical model of temperature dependence on junction transformation is proposed and demonstrated by using numerical simulations. It is shown that Hg-interstitial diffusion and temperature activated defects jointly lead to the p-n junction transformation dependence on temperature, and the weaker mixed conduction compared with long-wavelength HgCdTe photodiode contributes to the disappearance of the photosensitive area extension effect in mid-wavelength HgCdTe infrared detector arrays.

  4. Revisiting N2 fixation in Guerrero Negro intertidal microbial mats with a functional single-cell approach

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Woebken, Dagmar; Burow, Luke C.; Behnam, Faris; Mayali, Xavier; Schintlmeister, Arno; Fleming, Erich D.; Prufert-Bebout, Leslie; Singer, Steven W.; Cortes, Alehandro Lopez; Hoehler, Tori M.; et al

    2014-10-10

    Photosynthetic microbial mats are complex, stratified ecosystems in which high rates of primary production create a demand for nitrogen, met partially by N2 fixation. Dinitrogenase reductase (nifH) genes and transcripts from Cyanobacteria and heterotrophic bacteria (for example, Deltaproteobacteria) were detected in these mats, yet their contribution to N2 fixation is poorly understood. We used a combined approach of manipulation experiments with inhibitors, nifH sequencing and single-cell isotope analysis to investigate the active diazotrophic community in intertidal microbial mats at Laguna Ojo de Liebre near Guerrero Negro, Mexico. Acetylene reduction assays with specific metabolic inhibitors suggested that both sulfate reducers andmore » members of the Cyanobacteria contributed to N2 fixation, whereas 15N2 tracer experiments at the bulk level only supported a contribution of Cyanobacteria. Cyanobacterial and nifH Cluster III (including deltaproteobacterial sulfate reducers) sequences dominated the nifH gene pool, whereas the nifH transcript pool was dominated by sequences related to Lyngbya spp. Single-cell isotope analysis of 15N2-incubated mat samples via high-resolution secondary ion mass spectrometry (NanoSIMS) revealed that Cyanobacteria were enriched in 15N, with the highest enrichment being detected in Lyngbya spp. filaments (on average 4.4 at% 15N), whereas the Deltaproteobacteria (identified by CARD-FISH) were not significantly enriched. We investigated the potential dilution effect from CARD-FISH on the isotopic composition and concluded that the dilution bias was not substantial enough to influence our conclusions. As a result, our combined data provide evidence that members of the Cyanobacteria, especially Lyngbya spp., actively contributed to N2 fixation in the intertidal mats, whereas support for significant N2 fixation activity of the targeted deltaproteobacterial sulfate reducers could not be found.« less

  5. Fura-2 measurement of cytosolic calcium in HgCl/sub 2/-treated rabbit renal turbular cells

    SciTech Connect (OSTI)

    Trump, B.F.; Smith, M.W.

    1986-05-01

    This abstract reports the effect of HgCl/sub 2/ on cytosolic ionized calcium (Ca/sup 2 +/)/sub c/, measured by the fluorescent chelator Fura-2, in trypsinized rabbit renal tubular cells at 37/sup 0/C in Hanks salt solution, pH 7.2, containing 1.37 mM CaCl/sub 2/. Viability measured fluorometrically with propidium iodide correlated well with that determined using trypan blue. HgCl/sub 2/ (1-10 ..mu..M) induced rapid and dose-dependent increases up to 5-fold normal (Ca/sup 2 +/)/sub c/. After 1-3 min the rate of increase slowed or stopped. At higher doses of HgCl/sub 2/ (20-100 ..mu..M) an unexpected pattern of (Ca/sup 2 +/)/sub c/ changes occurred. After an initial 5-6-fold increase by 1 min, (Ca/sup 2 +/)/sub c/ decreased in the next 2-3 min to 2-3-fold normal levels. This change was followed by a second increase of (Ca/sup 2 +/)/sub c/ at a much slower rate which did appear to be dose-related. Calcium channel blockers and calmodulin inhibitors had little or no effect. Inhibitors of mitochondrial function, antimycin and 2,4-dinitrophenol, interfered with the fluorescent assay; KCN totally inhibited HgCl/sub 2/-induced (Ca/sup 2 +/)/sub c/ changes while hypoxia had no apparent effect. The -SH group binding compound N-ethyl maleimide increased (Ca/sup 2 +/)/sub c/ 4-5 fold; addition of 25 ..mu..M Hg caused faster peaking and recovery of (Ca/sup 2 +/)/sub c/. The mechanism of Ca/sup 2 +/ buffering triggered by higher HgCl/sub 2/ concentrations is as yet unknown.

  6. Minority carrier lifetime in iodine-doped molecular beam epitaxy-grown HgCdTe

    SciTech Connect (OSTI)

    Madni, I.; Umana-Membreno, G. A.; Lei, W.; Gu, R.; Antoszewski, J.; Faraone, L.

    2015-11-02

    The minority carrier lifetime in molecular beam epitaxy grown layers of iodine-doped Hg{sub 1−x}Cd{sub x}Te (x ∼ 0.3) on CdZnTe substrates has been studied. The samples demonstrated extrinsic donor behavior for carrier concentrations in the range from 2 × 10{sup 16} cm{sup −3} to 6 × 10{sup 17} cm{sup −3} without any post-growth annealing. At a temperature of 77 K, the electron mobility was found to vary from 10{sup 4} cm{sup 2}/V s to 7 × 10{sup 3} cm{sup 2}/V s and minority carrier lifetime from 1.6 μs to 790 ns, respectively, as the carrier concentration was increased from 2 × 10{sup 16} cm{sup −3} to 6 × 10{sup 17} cm{sup −3}. The diffusion of iodine is much lower than that of indium and hence a better alternative in heterostructures such as nBn devices. The influence of carrier concentration and temperature on the minority carrier lifetime was studied in order to characterize the carrier recombination mechanisms. Measured lifetimes were also analyzed and compared with the theoretical models of the various recombination processes occurring in these materials, indicating that Auger-1 recombination was predominant at higher doping levels. An increase in deep-level generation-recombination centers was observed with increasing doping level, which suggests that the increase in deep-level trap density is associated with the incorporation of higher concentrations of iodine into the HgCdTe.

  7. Magneto-infrared study of electron-hole system in strained semimetallic HgTe quantum wells

    SciTech Connect (OSTI)

    Vasilyev, Yu. B.; Greshnov, A. A.; Mikhailov, N. N.; Suchalkin, S. D.; Tung, L.-C.; Smirnov, D.; Gouider, F.; Nachtwei, G.

    2013-12-04

    Magneto infrared absorption measurements have been performed on HgTe/CdHgTe quantum wells with different thicknesses grown on (013) GaAs substrate. Cyclotron resonance effective masses, inter-Landau-level transition energies and their dependence on magnetic field are measured. The measured intersubband energies are in good agreement with the theoretically calculated values. Strong spin-orbit interaction is responsible for cyclotron resonance splitting in asymmetric quantum wells. We demonstrate that the increase of the quantum well thickness leads to a semimetallic state, allowing for simultaneous observation of holes and electron transitions.

  8. N=2 ICRH of H majority plasmas in JET-ILW

    SciTech Connect (OSTI)

    Lerche, E.; Van Eester, D.; Kazakov, Y.; Crombé, K.; Jacquet, P.; Monakhov, I.; Rimini, F.; Kiptily, V.; Santala, M.; Goniche, M.; Colas, L.; Dumont, R.; Collaboration: EUROfusion Consortium

    2015-12-10

    Heating single ion species plasmas with ICRF is a challenging task: Fundamental ion cyclotron heating (w = w{sub ci}) suffers from the adverse polarization of the RF electric fields near the majority cyclotron resonance while second harmonic heating (w = 2w{sub ci}) typically requires pre-heating of the plasma ions to become efficient. Recently, w = 2w{sub ci} ICRF heating was tested in JET-ILW hydrogen plasmas in the absence of neutral beam injection (L-mode). Despite the lack of pre-heating, up to 6MW of ICRF power were coupled to the plasma leading to a transition to H-mode for P{sub ICRH}>5MW in most discharges. Heating efficiencies between 0.65-0.85 were achieved as a combination of the low magnetic field adopted (enhanced finite Larmor radius effects) and the deliberate slow rise of the ICRF power, allowing time for a fast ion population to gradually build-up leading to a systematic increase of the wave absorptivity. Although fast ion tails are a common feature of harmonic ICRF heating, the N=2 majority heating features moderate tail energies (<500keV) except at very low plasma densities (n{sub e0}<3x10{sup 19}/m{sup 3}), where fast H tails in the MeV range developed and fast ion losses became significant, leading to enhanced plasma wall interaction. The main results of these experiments will be reported.

  9. Memorandum, CH2M HG Idaho, LLC, Request for Variance to Title 10 Code of Federal Regulations part 851, "Worker Safety and Health"

    Broader source: Energy.gov [DOE]

    CH2M HG Idaho, LLC, Request for Variance to Title 10 Code of Federal Regulations part 851, "Worker Safety and Health"

  10. The impact of carbon coating on the synthesis and properties of α"–Fe16N2 powders

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bridges, Craig A.; Brady, Michael P.; Rios, Orlando; Allard, Lawrence F.; Meyer, III, Harry M.; Huq, Ashfia; Jiang, Yanfeng; Wang, Jian -Ping

    2016-04-18

    This study presents the preparation of carbon composite Fe16N2 powders, and the influence of a protective carbon coating on the yield and magnetic properties of Fe16N2. Nanoparticle precursors with and without carbon were reacted under ammonia gas flow to produce Fe16N2. X-ray diffraction indicates that the powders contain typically 50-60% Fe16N2, with the remaining phases being unreacted iron, Fe4N or Fe3N. Transmission electron microscopy demonstrates that the carbon coating is effective atnd reducing the level of sintering of Fe nanoparticles during the reduction stage prior to ammonolysis to form Fe nanoparticles. In situ TEM was used to observe loss ofmore » ordering in the nitrogen sublattice of carbon composite Fe16N2 powders in the range of 168 °C to 200 °C. Magnetic susceptibility measurements show maximum values for saturation magnetization in the range of 232 emu/g-1, and for coercivity near 930 Oe, for samples measured up to 2T applied field at 300K.« less

  11. Update of ENDL U(n,2n), U(n,gamma), U(n,f) Evaluations

    SciTech Connect (OSTI)

    Beck, B; Brown, D A; McNabb, D P

    2004-02-13

    The authors are in the re-evaluating of all the actinide cross section evaluations in LLNL's ENDL database, starting with uranium and focusing on inventory changing reactions. This article describes their first serious pass at updating the uranium cross section data, including estimates of cross section uncertainties. Furthermore, they are developing new tools to automate the re-evaluation and this article contains some preliminary results from these codes, namely the {sup 235}U(n, 2n) and {sup 238}U(n, 2n) evaluations.

  12. Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

    SciTech Connect (OSTI)

    Wilson, Richard E.

    2015-11-02

    The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature, giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.

  13. Introduction of mercury resistant bacterial strains to Hg(II) amended soil microcosms increases the resilience of the natural microbial community to mercury stress

    SciTech Connect (OSTI)

    de Lipthay, Julia R.; Rasmussen, Lasse D.; Serensen, Soren J.

    2004-03-17

    Heavy metals are among the most important groups of pollutant compounds, and they are highly persistent in the soil environment. Techniques that can be used for the remediation of heavy metal contaminated environments thus need to be evolved. In the present study we evaluated the effect of introducing a Hg resistance plasmid in subsurface soil communities. This was done in microcosms with DOE subsurface soils amended with 5-10 ppm of HgCl2. Two microcosms were set up. In microcosm A we studied the effect of adding strain S03539 containing either the Hg resistance conjugative plasmid, pJORD 70, or the Hg resistance mobilizable plasmid, pPB117. In microcosm B we studied the effect of adding strain KT2442 with and without pJORD70. For both microcosms, the effect on the resilience of the indigenous bacterial community as well as the effect on the soil concentration of Hg was evaluated.

  14. Exchange enhancement of the electron g-factor in a two-dimensional semimetal in HgTe quantum wells

    SciTech Connect (OSTI)

    Bovkun, L. S. Krishtopenko, S. S.; Zholudev, M. S.; Ikonnikov, A. V.; Spirin, K. E.; Dvoretsky, S. A.; Mikhailov, N. N.; Teppe, F.; Knap, W.; Gavrilenko, V. I.

    2015-12-15

    The exchange enhancement of the electron g-factor in perpendicular magnetic fields to 12 T in HgTe/CdHgTe quantum wells 20 nm wide with a semimetal band structure is studied. The electron effective mass and g-factor at the Fermi level are determined by analyzing the temperature dependence of the amplitude of Shubnikov–de Haas oscillation in weak fields and near odd Landau-level filling factors ν ≤ 9. The experimental values are compared with theoretical calculations performed in the one-electron approximation using the eight-band kp Hamiltonian. The found dependence of g-factor enhancement on the electron concentration is explained by changes in the contributions of hole- and electron-like states to exchange corrections to the Landau-level energies in the conduction band.

  15. Neurotoxicological effects of cinnabar (a Chinese mineral medicine, HgS) in mice

    SciTech Connect (OSTI)

    Huang, C.-F.; Liu, S.-H.; Lin-Shiau, S.-Y.

    2007-10-15

    Cinnabar, a naturally occurring mercuric sulfide (HgS), has long been used in combination with traditional Chinese medicine as a sedative for more than 2000 years. Up to date, its pharmacological and toxicological effects are still unclear, especially in clinical low-dose and long-term use. In this study, we attempted to elucidate the effects of cinnabar on the time course of changes in locomotor activities, pentobarbital-induced sleeping time, motor equilibrium performance and neurobiochemical activities in mice during 3- to 11-week administration at a clinical dose of 10 mg/kg/day. The results showed that cinnabar was significantly absorbed by gastrointestinal (G-I) tract and transported to brain tissues. The spontaneous locomotor activities of male mice but not female mice were preferentially suppressed. Moreover, frequencies of jump and stereotype-1 episodes were progressively decreased after 3-week oral administration in male and female mice. Pentobarbital-induced sleeping time was prolonged and the retention time on a rotating rod (60 rpm) was reduced after treatment with cinnabar for 6 weeks and then progressively to a greater extent until the 11-week experiment. In addition, the biochemical changes in blood and brain tissues were studied; the inhibition of Na{sup +}/K{sup +}-ATPase activities, increased production of lipid peroxidation (LPO) and nitric oxide (NO) were found with a greater extent in male mice than those in female mice, which were apparently correlated with their differences in the neurological responses observed. In conclusion, these findings, for the first time, provide evidence of the pharmacological and toxicological basis for understanding the sedative and neurotoxic effects of cinnabar used as a Chinese mineral medicine for more than 2000 years.

  16. Results of Hg speciation testing on tanks 30, 32, and 37 depth samples

    SciTech Connect (OSTI)

    Bannochie, C. J.

    2015-11-30

    The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team. The twelfth shipment of samples was designated to include 3H evaporator system Tank 30, 32, and 37 depth samples. The Tank 30 depth sample (HTF-30-15-70) was taken at 190 inches from the tank bottom and the Tank 32 depth sample (HTF-32-15-68) was taken at 89 inches from the tank bottom and both were shipped to SRNL on June 29, 2015 in an 80 mL stainless steel dip bottles. The Tank 37 surface sample (HTF-37-15-94) was taken around 253.4 inches from the tank bottom and shipped to SRNL on July 21, 2015 in an 80 mL stainless steel dip bottle. All samples were placed in the SRNL Shielded Cells and left unopened until intermediate dilutions were made on July 24, 2015 using 1.00 mL of sample diluted to 100.00 mL with deionized H2O. A 30 mL Teflon® bottle was rinsed twice with the diluted tank sample and then filled leaving as little headspace as possible. It was immediately removed from the Shielded Cells and transferred to refrigerated storage where it remained at 4 °C until final dilutions were made on October 20. A second portion of the cells diluted tank sample was poured into a shielded polyethylene bottle and transferred to Analytical Development for radiochemical analysis data needed for Hazardous Material Transportation calculations.

  17. Polymorphisms in MIR137HG and microRNA-137-regulated genes influence gray matter structure in schizophrenia

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wright, C.; Gupta, C. N.; Chen, J.; Patel, V.; Calhoun, V. D.; Ehrlich, S.; Wang, L.; Bustillo, J. R.; Perrone-Bizzozero, N. I.; Turner, J. A.

    2016-02-02

    Evidence suggests that microRNA-137 (miR-137) is involved in the genetic basis of schizophrenia. Risk variants within the miR-137 host gene (MIR137HG) influence structural and functional brain-imaging measures, and miR-137 itself is predicted to regulate hundreds of genes. We evaluated the influence of a MIR137HG risk variant (rs1625579) in combination with variants in miR-137- regulated genes TCF4, PTGS2, MAPK1 and MAPK3 on gray matter concentration (GMC). These genes were selected based on our previous work assessing schizophrenia risk within possible miR-137-regulated gene sets using the same cohort of subjects. A genetic risk score (GRS) was determined based on genotypes of thesemore » four schizophrenia risk-associated genes in 221 Caucasian subjects (89 schizophrenia patients and 132 controls). The effects of the rs1625579 genotype with the GRS of miR-137-regulated genes in a three-way interaction with diagnosis on GMC patterns were assessed using a multivariate analysis. We found that schizophrenia subjects homozygous for the MIR137HG risk allele show significant decreases in occipital, parietal and temporal lobe GMC with increasing miR-137-regulated GRS, whereas those carrying the protective minor allele show significant increases in GMC with GRS. No correlations of GMC and GRS were found in control subjects. Variants within or upstream of genes regulated by miR-137 in combination with the MIR137HG risk variant may influence GMC in schizophrenia-related regions in patients. Furthermore, given that the genes evaluated here are involved in protein kinase A signaling, dysregulation of this pathway through alterations in miR-137 biogenesis may underlie the gray matter loss seen in the disease.« less

  18. Impact of air-exposure on the chemical and electronic structure ofZnO:Zn3N2 thin films

    SciTech Connect (OSTI)

    Bar, M.; Ahn, K.-S.; Shet, S.; Yan, Y.; Weinhardt, L.; Fuchs, O.; Blum, M.; Pookpanratana, S.; George, K.; Yang, W.; Denlinger, J.D.; Al-Jassim, M.; Heske, C.

    2008-09-08

    The chemical and electronic surface structure of ZnO:Zn3N2 ("ZnO:N") thin films with different N contents was investigated by soft x-ray emission spectroscopy. Upon exposure to ambient air (in contrast to storage in vacuum), the chemical and electronic surface structure of the ZnO:N films changes substantially. In particular, we find that the Zn3N2/(Zn3N2+ZnO) ratio decreases with exposure time and that this change depends on the initial N content. We suggest a degradation mechanism based on the reaction of the Zn3N2 content with atmospheric humidity.

  19. Temperature scaling in the quantum-Hall-effect regime in a HgTe quantum well with an inverted energy spectrum

    SciTech Connect (OSTI)

    Arapov, Yu. G.; Gudina, S. V.; Neverov, V. N.; Podgornykh, S. M.; Popov, M. R. Harus, G. I.; Shelushinina, N. G.; Yakunin, M. V.; Mikhailov, N. N.; Dvoretsky, S. A.

    2015-12-15

    The longitudinal and Hall magnetoresistances of HgTe/HgCdTe heterostructures with an inverted energy spectrum (the HgTe quantum well width is d = 20.3 nm) are measured in the quantum-Hall-effect regime at T = 2–50 K in magnetic fields up to B = 9 T. Analysis of the temperature dependences of conductivity in the transition region between the first and second plateaus of the quantum Hall effect shows the feasibility of the scaling regime for a plateau–plateau quantum phase transition in 2D-structures on the basis of mercury telluride.

  20. Temperature- and frequency-dependent dielectric properties of organic–inorganic hybrid compound: (C{sub 6}H{sub 9}N{sub 2}){sub 2}(Hg{sub 0.75}Cd{sub 0.25})Cl{sub 4}

    SciTech Connect (OSTI)

    Elwej, R. Hamdi, M.; Hannachi, N.; Hlel, F.

    2015-02-15

    Highlights: • We have synthesized a new hybrid compound of composition (C6H9N2)2(Hg0.75Cd0.25)Cl4. • The Ac conductivity of the title material was studied as a function of frequency and temperature. • The dielectric data have been analyzed in modulus formalism using KWW. - Abstract: The bis-2-amino-4-picolinium tetrachloromercurate-cadmate compound (C{sub 6}H{sub 9}N{sub 2}){sub 2}(Hg{sub 0.75}Cd{sub 0.25})Cl{sub 4} was prepared by hydrothermal method and characterized by X-ray diffraction (XRD) technique. The electrical properties of the compound were studied using impedance spectroscopy in the frequency and temperature range of 200 Hz–5 MHz and 308–403 K, respectively. The equivalent circuit is modeled by a combination of a parallel Rp//CPE circuit to explain the impedance results. The dielectric data were analyzed using complex electrical modulus M* at various temperatures. The activation energy responsible for the relaxation calculated from the modulus spectra is found to be almost the same as the value obtained from the temperature variation of dc conductivity. The electrical modulus and its scaling behavior are also investigated.

  1. SYNTHESIS OF THE FULLY PROTECTED PHOSPHORAMIDITE OF THE BENZENE-DNA ADDUCT, N2- (4-HYDROXYPHENYL)-2'-DEOXYGUANOSINE AND INCORPORATION OF THE LATER INTO DNA OLIGOMERS

    SciTech Connect (OSTI)

    Chenna, Ahmed; Gupta, Ramesh C.; Bonala, Radha R.; Johnson, Francis; Huang, Bo

    2008-06-09

    N2-(4-Hydroxyphenyl)-2'-deoxyguanosine-5'-O-DMT-3'-phosphoramidite has been synthesized and used to incorporate the N2-(4-hydroxyphenyl)-2'-dG (N2-4-HOPh-dG) into DNA, using solid-state synthesis technology. The key step to obtaining the xenonucleoside is a palladium (Xantphos-chelated) catalyzed N2-arylation (Buchwald-Hartwig reaction) of a fully protected 2'-deoxyguanosine derivative by 4-isobutyryloxybromobenzene. The reaction proceeded in good yield and the adduct was converted to the required 5'-O-DMT-3'-O-phosphoramidite by standard methods. The latter was used to synthesize oligodeoxynucleotides in which the N2-4-HOPh-dG adduct was incorporated site-specifically. The oligomers were purified by reverse-phase HPLC. Enzymatic hydrolysis and HPLC analysis confirmed the presence of this adduct in the oligomers.

  2. On N = 2 compactifications of M-theory to AdS{sub 3} using geometric algebra techniques

    SciTech Connect (OSTI)

    Babalic, E. M.; Coman, I. A.; Condeescu, C.; Micu, A.; Lazaroiu, C. I.

    2013-11-13

    We investigate the most general warped compactification of eleven-dimensional supergravity on eight-dimensional manifolds to AdS{sub 3} spaces (in the presence of non-vanishing four-form flux) which preserves N = 2 supersymmetry in three dimensions. Without imposing any restrictions on the chirality of the internal part of the supersymmetry generators, we use geometric algebra techniques to study some implications of the supersymmetry constraints. In particular, we discuss the Lie bracket of certain vector fields constructed as pinor bilinears on the compactification manifold.

  3. Nuclear structure ''southeast'' of {sup 208}Pb: Isomeric states in {sup 208}Hg and {sup 209}Tl

    SciTech Connect (OSTI)

    Al-Dahan, N.; Podolyak, Zs.; Regan, P. H.; Alkhomashi, N.; Deo, A. Y.; Farrelly, G.; Steer, S. J.; Cullen, I. J.; Gelletly, W.; Swan, T.; Thomas, J. S.; Walker, P. M.; Gorska, M.; Grawe, H.; Gerl, J.; Pietri, S. B.; Wollersheim, H. J.; Boutachkov, P.; Domingo-Pardo, C.; Farinon, F.

    2009-12-15

    The nuclear structure of neutron-rich N>126 nuclei has been investigated following their production via relativistic projectile fragmentation of a E/A=1 GeV {sup 238}U beam. Metastable states in the N=128 isotones {sup 208}Hg and {sup 209}Tl have been identified. Delayed {gamma}-ray transitions are interpreted as arising from the decay of I{sup {pi}}=(8{sup +}) and (17/2{sup +}) isomers, respectively. The data allow for the so far most comprehensive verification of the shell-model approach in the region determined by magic numbers Z<82 and N>126.

  4. Defect study in molecular beam epitaxy-grown HgCdTe films with activated and unactivated arsenic

    SciTech Connect (OSTI)

    Izhnin, I. I.; Dvoretsky, S. A.; Mikhailov, N. N.; Varavin, V. S.; Mynbaev, K. D.; Fitsych, O. I.; Pociask-Bialy, M.; Sheregii, E.; Voitsekhovskii, A. V.

    2014-04-28

    A defect study was performed on molecular beam epitaxy-grown HgCdTe films in situ doped with arsenic. Doping was performed from either effusion cell or cracker cell, and studied were both as-grown samples and samples subjected to arsenic activation annealing. Electrical properties of the films were investigated with the use of ion milling as a means of stirring defects in the material. As a result of the study, it was confirmed that the most efficient incorporation of electrically active arsenic occurs at the cracking zone temperature of 700?C. Interaction between arsenic and tellurium during the growth was observed and is discussed in the paper.

  5. Coupling of alcohols to ethers: The dominance of the surface S{sub N}2 reaction pathway

    SciTech Connect (OSTI)

    Klier, K.; Feeley, O.C.; Johansson, M.; Herman, R.G.

    1996-12-31

    Coupling of alcohols to ethers, important high value oxygenates, proceeds on acid catalysts via general pathways that uniquely control product composition, oxygen retention, chirality inversion, and kinetics. The dominant pathway is the S{sub N}2 reaction with competition of the alcohols for the surface acid sites. This is exemplified by formation of methyl(ethyl) isobutylether (M(E)IBE) from methanol(ethanol)/isobutanol mixtures, retention of oxygen ({sup 18}O) of the heavier alcohol, and optimum rate as a function of concentration of either reactant alcohol. The S{sub N}2 pathway in the confinement of zeolite pores exhibits additional features of a near-100% selectivity to dimethylether (DME) in H-mordenite and a near-100% selectivity to chiral inversion in 2-pentanol/ethanol coupling to 2-ethoxypentane in HZSM-5. A minor reaction pathway entails olefin or carbenium intermediates, as exemplified by the formation of methyl tertiarybutyl ether (MTBE) from methanol/isobutanol mixtures with oxygen retention of the lighter alcohol. Calculations of transition state and molecular modeling of the oxonium-involving pathways dramatically demonstrate how the reaction path selects the products.

  6. Equilibrium drives of the low and high field side n = 2 plasma response and impact on global confinement

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Paz-Soldan, C.; Logan, N. C.; Haskey, S. R.; Nazikian, R.; Strait, E. J.; Chen, X.; Ferraro, N. M.; King, J. D.; Lyons, B. C.; Park, J. -K.

    2016-03-31

    The nature of the multi-modal n=2 plasma response and its impact on global confinement is studied as a function of the axisymmetric equilibrium pressure, edge safety factor, collisionality, and L-versus H-mode conditions. Varying the relative phase (ΔΦUL) between upper and lower in-vessel coils demonstrates that different n=2 poloidal spectra preferentially excite different plasma responses. These different plasma response modes are preferentially detected on the tokamak high-field side (HFS) or low-field side (LFS) midplanes, have different radial extents, couple differently to the resonant surfaces, and have variable impacts on edge stability and global confinement. In all equilibrium conditions studied, the observedmore » confinement degradation shares the same ΔΦUL dependence as the coupling to the resonant surfaces given by both ideal (IPEC) and resistive (MARS-F) MHD computation. Varying the edge safety factor shifts the equilibrium field-line pitch and thus the ΔΦUL dependence of both the global confinement and the n=2 magnetic response. As edge safety factor is varied, modeling finds that the HFS response (but not the LFS response), the resonant surface coupling, and the edge displacements near the X-point all share the same ΔΦUL dependence. The LFS response magnitude is strongly sensitive to the core pressure and is insensitive to the collisionality and edge safety factor. This indicates that the LFS measurements are primarily sensitive to a pressure-driven kink-ballooning mode that couples to the core plasma. MHD modeling accurately reproduces these (and indeed all) LFS experimental trends and supports this interpretation. In contrast to the LFS, the HFS magnetic response and correlated global confinement impact is unchanged with plasma pressure, but is strongly reduced in high collisionality conditions in both H- and L-mode. This experimentally suggests the bootstrap current drives the HFS response through the kink-peeling mode drive, though

  7. Novel signal inversion of laser beam induced current for femtosecond-laser-drilling-induced junction on vacancy-doped p-type HgCdTe

    SciTech Connect (OSTI)

    Qiu, W. C.; Wang, R.; Xu, Z. J.; Jiang, T.; Cheng, X. A.

    2014-05-28

    In this paper, experimental results of temperature-dependent signal inversion of laser beam induced current (LBIC) for femtosecond-laser-drilling-induced junction on vacancy-doped p-type HgCdTe are reported. LBIC characterization shows that the traps induced by femtosecond laser drilling are sensitive to temperature. Theoretical models for trap-related p-n junction transformation are proposed and demonstrated using numerical simulations. The simulations are in good agreement with the experimental results. The effects of traps and mixed conduction are possibly the main reasons that result in the novel signal inversion of LBIC microscope at room temperature. The research results provide a theoretical guide for practical applications of large-scale array HgCdTe infrared photovoltaic detectors formed by femtosecond laser drilling, which may act as a potential new method for fabricating HgCdTe photodiodes.

  8. Identification and decay of the 0.48 ms 13/2{sup +} isomer in {sup 181}Hg

    SciTech Connect (OSTI)

    Andreyev, A. N.; Antalic, S.; Saro, S.; Ackermann, D.; Comas, V. F.; Heinz, S.; Heredia, J. A.; Hessberger, F. P.; Khuyagbaatar, J.; Kojouharov, I.; Kindler, B.; Lommel, B.; Mann, R.; Cocolios, T. E.; Elseviers, J.; Huyse, M.; Duppen, P. Van; Venhart, M.; Franchoo, S.; Hofmann, S.

    2009-10-15

    A new isomer with a half-life of 0.48(2) ms was identified in the nuclide {sup 181}Hg, which was produced in the complete fusion reaction {sup 40}Ca+{sup 144}Sm{yields}{sup 184}Pb* at the velocity filter SHIP (GSI, Darmstadt). The isomeric state was tentatively assigned a spin-parity of 13/2{sup +}. We propose that this isomer de-excites by a yet unobserved low-energy, strongly converted {gamma}-ray transition, followed by a newly identified cascade composed of a 90.3 keV M1 and a 71.4 keV E2 {gamma}-ray transition.

  9. Effects of embryonic pre-exposure to methylmercury and Hg/sup 2 +/ on larval tolerance in Fundulus heteroclitus

    SciTech Connect (OSTI)

    Weis, P.; Weis, J.S.

    1983-11-01

    Many reports demonstrate enhanced metal tolerance as a result of previous exposure to low concentrations. Pretreatment of rainbow trout (Salmo gairdneri) eggs with cadmium made the larvae more resistant to subsequent Cd treatment. Larvae of the flagfish, Jordanella floridae, initially exposed as embryos to Zn and to mixtures of Zn and Cd were much more tolerant than those not previously exposed, indicating acclimation during embryonic exposure. Acclimation to metals after pre-exposure was attributed to stimulation of the synthesis of metal-binding proteins, or metallothioneins, in the liver, which form a nontoxic complex with the metal. In this paper we report on the effects of embryonic pre-exposure to methylmercury(meHf) and Hg/sup 2 +/ on larval susceptibility to these toxicants in the killifish, Fundulus heteroclitus.

  10. Dynamic conductivity of the bulk states of n-type HgTe/CdTe quantum well topological insulator

    SciTech Connect (OSTI)

    Chen, Qinjun; Sanderson, Matthew; Cao, J. C.; Zhang, Chao

    2014-11-17

    We theoretically studied the frequency-dependent current response of the bulk state of topological insulator HgTe/CdTe quantum well. The optical conductivity is mainly due to the inter-band process at high frequencies. At low frequencies, intra-band process dominates with a dramatic drop to near zero before the inter-band contribution takes over. The conductivity decreases with temperature at low temperature and increases with temperature at high temperature. The transport scattering rate has an opposite frequency dependence in the low and high temperature regime. The different frequency dependence is due to the interplay of the carrier-impurity scattering and carrier population near the Fermi surface.

  11. Dielectric functions and carrier concentrations of Hg{sub 1−x}Cd{sub x}Se films determined by spectroscopic ellipsometry

    SciTech Connect (OSTI)

    Lee, A. J.; Peiris, F. C.; Brill, G.; Doyle, K.; Myers, T. H.

    2015-08-17

    Spectroscopic ellipsometry, ranging from 35 meV to 6 eV, was used to determine the dielectric functions of a series of molecular beam epitaxy-grown Hg{sub 1−x}Cd{sub x}Se thin films deposited on both ZnTe/Si(112) and GaSb(112) substrates. The fundamental band gap as well as two higher-order electronic transitions blue-shift with increasing Cd composition in Hg{sub 1−x}Cd{sub x}Se, as expected. Representing the free carrier absorption with a Drude oscillator, we found that the effective masses of Hg{sub 1−x}Cd{sub x}Se (grown on ZnTe/Si) vary between 0.028 and 0.050 times the free electron mass, calculated using the values of carrier concentration and the mobility obtained through Hall measurements. Using these effective masses, we determined the carrier concentrations of Hg{sub 1−x}Cd{sub x}Se samples grown on GaSb, which is of significance as films grown on such doped-substrates posit ambiguous results when measured by conventional Hall experiments. These models can serve as a basis for monitoring Cd-composition during sample growth through in-situ spectroscopic ellipsometry.

  12. Results of Hg speciation testing on 3Q15 tank 50, salt solution feed tank (SSFT), and solvent hold tank (SHT) materials

    SciTech Connect (OSTI)

    Bannochie, C.

    2015-08-13

    The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team. The results are documented in this report.

  13. Synthesis, crystal structure and optical property of a novel metal chalcohalide: ZnHg{sub 3}Se{sub 2}Cl{sub 4}

    SciTech Connect (OSTI)

    Zhang, Guodong; Xiong, Wei-Wei; Nie, Lina; Zhang, Qichun

    2015-10-15

    A novel chalcohalide ZnHg{sub 3}Se{sub 2}Cl{sub 4} has been synthesized through a solid state method and structurally characterized by single-crystal X-ray diffraction. It crystallizes in the acentric space group Cmc2{sub 1} (No. 36) with cell parameters a=7.3262(8) Å, b=12.518(2) Å, c=11.3324(14) Å. The compound consists of 12-membered Hg{sub 6}Se{sub 6} rings edge-sharing with six neighbored rings to construct a 2D layered network and the ZnCl{sub 4} tetrahedra are sandwiched between layers. TG-DTA measurement shows that the compound is thermally stable up to 300 °C. The band gap of the crystal is about 2.23 eV, and the crystal exhibits a broad transparent range from 0.56 to 13.8 µm. - Highlights: • A novel chalcohalide ZnHg{sub 3}Se{sub 2}Cl{sub 4} was synthesized by a solid state method. • The structure contains 12-membered Hg{sub 6}Se{sub 6} rings and ZnCl{sub 4} tetrahedra. • The band gap of the as-prepared compound is about 2.23 eV.

  14. Results of Hg speciation testing on MCU strip effluent hold tank (SEHT) and decontaminated salt solution hold tank (DSSHT) materials

    SciTech Connect (OSTI)

    Bannochie, C. J.

    2015-09-17

    The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team.i,ii The tenth shipment of samples was designated to include Modular Caustic Side Solvent Extraction Unit (MCU) Strip Effluent Hold Tank (SEHT) and MCU Decontaminated Salt Solution Hold Tank (DSSHT) materials from processing Salt Batch 7b. The MCU SEHT (MCU-15-722) and DSSHT (MCU-15-709) samples were pulled on June 15, 2015. All MCU samples were received at SRNL on June 16, 2015. The DSSHT sample was moved the same day to refrigeration, while the SEHT sample was placed in the Shielded Cells. On July 9, 2015 it was opened and an aliquot diluted 1:100 with Eurofins deionized water and a portion of the diluted sample transferred to a Teflon® bottle prior to moving it to refrigeration that same day. All samples were kept in the dark and refrigerated until final dilutions were prepared for shipment to Eurofins.

  15. Determination of bulk and surface superconducting properties of N2-doped cold worked, heat treated and electro-polished SRF grade niobium

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chetri, Santosh; Larbalestier, David C.; Lee, Peter J.; Dhakal, Pashupati; Sung, Zu -Hawn

    2015-12-01

    In this study, nitrogen-doped cavities show significant performance improvement in the medium accelerating field regime due to a lowered RF surface resistivity. However, the mechanism of enhancement has not been clearly explained. Our experiments explore how N2-doping influences Nb bulk and surface superconducting properties, and compare the N2-doped properties with those obtained previously with conventionally treated samples. High purity Nb-rod was mechanically deformed and post treated based on a typical SRF cavity treatment recipe. The onset of flux penetration at Hc1, and the upper and the surface critical fields, Hc2 and Hc3, were characterized by magnetic hysteresis and AC susceptibilitymore » techniques. The surface depth profile responsible for superconductivity was examined by changing AC amplitude in AC susceptibility, and the microstructure was directly observed with EBSD-OIM. We are also investigating surface chemistry for detailed composition using XPS. We have found that N2-doping at 800 °C significantly reduces the Hc3/Hc2 ratio towards the ideal value of ~1.7, and conclude that AC susceptibility is capable of following changes to the surface properties induced by N2-doping.« less

  16. A Multicenter Retrospective Analysis of Survival Outcome Following Postoperative Chemoradiotherapy in Non-Small-Cell Lung Cancer Patients With N2 Nodal Disease

    SciTech Connect (OSTI)

    Zou Bingwen; Xu Yong; Li Tao; Li Wenhui; Tang Bangxian; Zhou Lin; Li Lu; Liu Yongmei; Zhu Jiang; Huang Meijuan; Wang Jin; Ren Li; Gong Youlin; Che Guowei; Liu Lunxu; Hou Mei; Lu You

    2010-06-01

    Purpose: To retrospectively evaluate the role of postoperative chemoradiotherapy (POCRT) in patients with completely resected non-small-cell lung cancer (NSCLC) with N2 lymph node involvement. Methods and Materials: This study included 183 patients from four centers in southwest China who underwent radical section of Stage III-N2 NSCLC without any preoperative therapy. One hundred and four were treated with POCRT and 79 with postoperative chemotherapy (POCT) alone. The median radiation dose to clinical target volume (CTV) was 50 Gy (varying between 48 and 54 Gy), whereas the cycles of platinum-based chemotherapy ranged from two to six with a median of four. Results: The median duration of follow-up was 72 months. The 5-year overall survival rate (OS) was 30.5% in the POCRT group, and 14.4% in the POCT group (p = 0.007). The 5-year disease-free survival rate (DFS) was 22.2% in POCRT group and 9.3% in POCT group (p = 0.003). In a multivariate analysis, N1 nodal involvement (N1+/N2+) was associated with significantly worse OS (HR = 1.454, 95% CI, 1.012-2.087, p = 0.043) and DFS (HR = 1.685, 95% CI, 1.196-2.372, p = 0.003). Absence of radiotherapy and treatment with fewer than three cycles of chemotherapy both were poor prognostic factors for both OS and DFS. Conclusions: As compared with chemotherapy alone, adjuvant treatment with both radiotherapy and chemotherapy improves survival in patients with completely resected Stage III-N2 nodal disease in NSCLC. Future study of treatment modality with radiotherapy and chemotherapy is warranted, especially focusing on both N1 and N2 nodal status.

  17. Commensurate antiferromagnetic excitations as a signature of the pseudogap in the tetragonal high-Tc cuprate HgBa2CuO4+δ

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chan, M. K.; Dorow, C. J.; Mangin-Thro, L.; Tang, Y.; Ge, Y.; Veit, M. J.; Yu, G.; Zhao, X.; Christianson, A. D.; Park, J. T.; et al

    2016-03-04

    We report that antiferromagnetic correlations have been argued to be the cause of the d-wave superconductivity and the pseudogap phenomena exhibited by the cuprates. Although the antiferromagnetic response in the pseudogap state has been reported for a number of compounds, there exists no information for structurally simple HgBa2CuO4+δ. We report neutron-scattering results for HgBa2CuO4+δ (superconducting transition temperature Tc≈71 K, pseudogap temperature T*≈305 K) that demonstrate the absence of the two most prominent features of the magnetic excitation spectrum of the cuprates: the X-shaped ‘hourglass’ response and the resonance mode in the superconducting state. Instead, the response is Y-shaped, gapped andmore » significantly enhanced below T*, and hence a prominent signature of the pseudogap state.« less

  18. Relationship between textural properties, fly ash carbons, and Hg capture in fly ashes derived from the combustion of anthracitic pulverized feed blends

    SciTech Connect (OSTI)

    Isabel Surez-Ruiz; Jose B. Parra

    2007-08-15

    In this work, the textural properties of a series of whole anthracitic-derived fly ashes sampled in eight hoppers from the electrostatic precipitators and their sized fractions (from {gt}150 to {lt}25 {mu}m) are investigated. Data from N{sub 2} adsorption isotherms at 77 K, helium density, and mercury porosimetry have contributed to establish a relationship between the Brunauer-Emmett-Teller (BET) surface areas, VTOT, porosity, carbon content (the type of fly ash carbons), and Hg retention in these fly ashes. The unburned carbons in these ashes are macroporous materials, and they are different from the carbons in fly ashes from classes C and F (the latter derived from the combustion of bituminous coals) and show different textural properties. These ashes represent the end member of the fly ash classes C and F with respect to certain textural properties. Although the BET surface area and VTOT values for the studied samples are the lowest reported, they increase with the increase in carbon content, anisotropic carbon content, and particle size of the ashes. Thus, a positive relationship between all these parameters and Hg capture by the coarser ash fractions was found. The finest fraction of carbons ({lt}25 {mu}m) represented an exception. Although it makes a significant contribution to the total carbon of the whole fly ashes and shows relatively higher surface areas and VTOT values, its Hg concentration was found to be the lowest. This suggests that the type of unburned carbons in the finest fraction and/or other adsorption mechanisms may play a role in Hg concentration. Because the textural properties of anisotropic carbons depend on their subtype and on their origin, the need for its differentiation has been evidenced. 54 refs., 8 figs., 3 tabs.

  19. Stellar (n,{gamma}) cross sections of p-process isotopes. II. {sup 168}Yb, {sup 180}W, {sup 184}Os, {sup 190}Pt, and {sup 196}Hg

    SciTech Connect (OSTI)

    Marganiec, J.; Dillmann, I.; Pardo, C. Domingo; Kaeppeler, F.; Walter, S.

    2010-09-15

    The neutron-capture cross sections of {sup 168}Yb, {sup 180}W, {sup 184}Os, {sup 190}Pt, and {sup 196}Hg have been measured by means of the activation technique. The samples were irradiated in a quasistellar neutron spectrum of kT=25 keV, which was produced at the Karlsruhe 3.7-MV Van de Graaff accelerator via the {sup 7}Li(p,n){sup 7}Be reaction. Systematic uncertainties were investigated in repeated activations with different samples and by variation of the experimental parameters, that is, irradiation times, neutron fluxes, and {gamma}-ray counting conditions. The measured data were converted into Maxwellian-averaged cross sections at kT=30 keV, yielding 1214{+-}61, 624{+-}54, 590{+-}43, 511{+-}46, and 201{+-}11 mb for {sup 168}Yb, {sup 180}W, {sup 184}Os, {sup 190}Pt, and {sup 196}Hg, respectively. The present results either represent first experimental data ({sup 168}Yb, {sup 184}Os, and {sup 196}Hg) or could be determined with significantly reduced uncertainties ({sup 180}W and {sup 190}Pt). These measurements are part of a systematic study of stellar (n,{gamma}) cross sections of the stable p isotopes.

  20. Cationic coordination compound Cs{sub 2}Hg{sub 3}I{sub 8} for IR NLO material: Synthesis, crystal growth and characterizations

    SciTech Connect (OSTI)

    Sathiskumar, S.; Kathiravan, P.; Balakrishnan, T.

    2015-06-24

    Single crystals Cs{sub 2}Hg{sub 3}I{sub 8} of dimensions 5 × 3 × 4   mm{sup 3} were grown by solution growth method at room temperature and structurally characterized by single crystal X – ray diffraction. Cs{sub 2}Hg{sub 3}I{sub 8} compound crystallizes in a noncentrosymmetric space group Cm with the crystal data of a = 7.4415 Å, b = 21.6629 Å, c = 7.6726 Å, α, β = 90°, γ = 108.05° and Z = 2. The grown crystals were characterized by powder X – ray diffraction analysis and the various diffraction planes are indexed. The presence of functional groups was identified qualitatively by Fourier transform infrared and FT – Raman spectral analyses. Ultraviolet – visible spectral analyses shows that the crystal has low UV cut off at 388 nm combined with very good transparency of 98 % in a wide range. The optical band gap was estimated to be 3 eV. Mechanical hardness of the grown crystal Cs{sub 2}Hg{sub 3}I{sub 8} was determined. The dielectric response of the crystal with varying frequencies was studied. Differential scanning calorimetry (DSC) analysis shows that the grown crystal has very good thermal stability up to 97.5°C.

  1. 15N2 formation and fast oxygen isotope exchange during pulsed 15N18O exposure of MnOx/CeO2

    SciTech Connect (OSTI)

    Kwak, Ja Hun; Szanyi, Janos

    2014-12-23

    Pulsing 15N18O onto an annealed 1% Mn16Ox/Ce16O2 catalyst resulted in very fast oxygen isotope exchange and 15N2 formation at 295 K. In the 1st 15N18O pulse, due to the presence of large number of surface oxygen defects, extensive 15N218O and 15N2 formations were observed. In subsequent pulses oxygen isotope exchange dominated as a result of highly labile oxygen in the oxide. We gratefully acknowledge the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy/Vehicle Technologies Program for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOEs Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle.

  2. CW EC-QCL-based sensor for simultaneous detection of H2O, HDO, N2O and CH4 using multi-pass absorption spectroscopy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yu, Yajun; Sanchez, Nancy P.; Griffin, Robert J.; Tittel, Frank K.

    2016-05-03

    A sensor system based on a continuous wave, external-cavity quantum-cascade laser (CW EC-QCL) was demonstrated for simultaneous detection of atmospheric H2O, HDO, N2O and CH4 using a compact, dense pattern multi-pass gas cell with an effective path-length of 57.6 m. The EC-QCL with a mode-hop-free spectral range of 1225-1285 cm-1 operating at similar to 7.8 mu m was scanned covering four neighboring absorption lines, for H2O at 1281.161 cm-1, HDO at 1281.455 cm-1, N2O at 1281.53 cm-1 and CH4 at 1281.61 cm-1. A first-harmonic-normalized wavelength modulation spectroscopy with second-harmonic detection (WMS-2f/1f) strategy was employed for data processing. An Allan-Werle deviationmore » analysis indicated that minimum detection limits of 1.77 ppmv for H2O, 3.92 ppbv for HDO, 1.43 ppbv for N2O, and 2.2 ppbv for CH4 were achieved with integration times of 50-s, 50-s, 100-s and 129-s, respectively. In conclusion, experimental measurements of ambient air are also reported.« less

  3. Multi-Pollutant Emissions Control: Pilot Plant Study of Technologies for Reducing Hg, SO3, NOx and CO2 Emissions

    SciTech Connect (OSTI)

    Michael L. Fenger; Richard A. Winschel

    2005-08-31

    A slipstream pilot plant was built and operated to investigate technology to adsorb mercury (Hg) onto the existing particulate (i.e., fly ash) by cooling flue gas to 200-240 F with a Ljungstrom-type air heater or with water spray. The mercury on the fly ash was then captured in an electrostatic precipitator (ESP). An alkaline material, magnesium hydroxide (Mg(OH){sub 2}), is injected into flue gas upstream of the air heater to control sulfur trioxide (SO{sub 3}), which prevents acid condensation and corrosion of the air heater and ductwork. The slipstream was taken from a bituminous coal-fired power plant. During this contract, Plant Design and Construction (Task 1), Start Up and Maintenance (Task 2), Baseline Testing (Task 3), Sorbent Testing (Task 4), Parametric Testing (Task 5), Humidification Tests (Task 6), Long-Term Testing (Task 7), and a Corrosion Study (Task 8) were completed. The Mercury Stability Study (Task 9), ESP Report (Task 11), Air Heater Report (Task 12) and Final Report (Task 14) were completed. These aspects of the project, as well as progress on Public Outreach (Task 15), are discussed in detail in this final report. Over 90% mercury removal was demonstrated by cooling the flue gas to 200-210 F at the ESP inlet; baseline conditions with 290 F flue gas gave about 26% removal. Mercury removal is sensitive to flue gas temperature and carbon content of fly ash. At 200-210 F, both elemental and oxidized mercury were effectively captured at the ESP. Mg(OH){sub 2} injection proved effective for removal of SO{sub 3} and eliminated rapid fouling of the air heater. The pilot ESP performed satisfactorily at low temperature conditions. Mercury volatility and leaching tests did not show any stability problems. No significant corrosion was detected at the air heater or on corrosion coupons at the ESP. The results justify larger-scale testing/demonstration of the technology. These conclusions are presented and discussed in two presentations given in July and

  4. WRF-Chem model predictions of the regional impacts of N2O5 heterogeneous processes on night-time chemistry over north-western Europe

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lowe, Douglas; Archer-Nicholls, Scott; Morgan, Will; Allan, James D.; Utembe, Steve; Ouyang, Bin; Aruffo, Eleonora; Le Breton, Michael; Zaveri, Rahul A.; di Carlo, Piero; et al

    2015-02-09

    Chemical modelling studies have been conducted over north-western Europe in summer conditions, showing that night-time dinitrogen pentoxide (N2O5) heterogeneous reactive uptake is important regionally in modulating particulate nitrate and has a~modest influence on oxidative chemistry. Results from Weather Research and Forecasting model with Chemistry (WRF-Chem) model simulations, run with a detailed volatile organic compound (VOC) gas-phase chemistry scheme and the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) sectional aerosol scheme, were compared with a series of airborne gas and particulate measurements made over the UK in July 2010. Modelled mixing ratios of key gas-phase species were reasonably accurate (correlationsmore » with measurements of 0.7–0.9 for NO2 and O3). However modelled loadings of particulate species were less accurate (correlation with measurements for particulate sulfate and ammonium were between 0.0 and 0.6). Sulfate mass loadings were particularly low (modelled means of 0.5–0.7 μg kg−1air, compared with measurements of 1.0–1.5 μg kg−1air). Two flights from the campaign were used as test cases – one with low relative humidity (RH) (60–70%), the other with high RH (80–90%). N2O5 heterogeneous chemistry was found to not be important in the low-RH test case; but in the high-RH test case it had a strong effect and significantly improved the agreement between modelled and measured NO3 and N2O5. When the model failed to capture atmospheric RH correctly, the modelled NO3 and N2O5 mixing ratios for these flights differed significantly from the measurements. This demonstrates that, for regional modelling which involves heterogeneous processes, it is essential to capture the ambient temperature and water vapour profiles. The night-time NO3 oxidation of VOCs across the whole region was found to be 100–300 times slower than the daytime OH oxidation of these compounds. The difference in contribution was less for

  5. Multispectrum analysis of the v9 band of 12C2H6: Positions, intensities, self- and N2-broadened half-width coefficients

    SciTech Connect (OSTI)

    Devi, V. Malathy; Rinsland, Curtis P.; Benner, D. C.; Sams, Robert L.; Blake, Thomas A.

    2010-06-01

    Line positions, intensities, Lorentz self- and N2-broadened half-width coefficients have been measured for PQ3, PQ2, PQ1, RQ0,RQ1, RQ2, and RQ3 sub-band transitions in the 9 fundamental band of 12C2H6. A multispectrum nonlinear least-squares fitting technique was used to fit up to 17 high-resolution (~0.00156 cm-1), room temperature absorption spectra of pure (99.99% chemical purity) natural sample of ethane and lean mixtures of the high-purity ethane diluted with N2. A Bruker IFS 120HR Fourier transform spectrometer located at the Pacific Northwest National Laboratory (PNNL), in Richland, Washington was used to record the data. A standard Voigt line shape was assumed to fit all the data since no line mixing or other non Voigt line shapes were required to fit any of the spectra used in the analysis. Short spectral intervals (~2 to 2.5 cm-1) of all 17 spectra covering a specific PQ or RQ sub band were fit simultaneously. For the first time in an ethane band, pressure-broadened half-width coefficients were determined for each of the torsional-split components. Constraints were used such that the half-width coefficients of both torsional-split components were identical for a specific broadening gas. No pressure-induced shift coefficients were necessary to fit the spectra to their noise level. The present study revealed for the first time the dependence of self- and N2-broadened half-width coefficients upon the J, K quantum numbers of the transitions in ethane. A number of transitions belonging to the 9+ 4- 4 and the 9+2 4-2 4 hot bands were also observed in the fitted regions and measurements were made when possible.

  6. Method of controlling the mercury vapor pressure in a photo-chemical lamp or vapor filter used for Hg.sup.196 enrichment

    DOE Patents [OSTI]

    Grossman, Mark W.

    1993-01-01

    The present invention is directed to a method of eliminating the cold spot zones presently used on Hg.sup.196 isotope separation lamps and filters by the use of a mercury amalgams, preferably mercury - indium amalgams. The use of an amalgam affords optimization of the mercury density in the lamp and filter of a mercury enrichment reactor, particularly multilamp enrichment reactors. Moreover, the use of an amalgam in such lamps and/or filters affords the ability to control the spectral line width of radiation emitted from lamps, a requirement for mercury enrichment.

  7. Method of controlling the mercury vapor pressure in a photo-chemical lamp or vapor filter used for Hg[sup 196] enrichment

    DOE Patents [OSTI]

    Grossman, M.W.

    1993-02-16

    The present invention is directed to a method of eliminating the cold spot zones presently used on Hg[sup 196] isotope separation lamps and filters by the use of a mercury amalgams, preferably mercury - indium amalgams. The use of an amalgam affords optimization of the mercury density in the lamp and filter of a mercury enrichment reactor, particularly multilamp enrichment reactors. Moreover, the use of an amalgam in such lamps and/or filters affords the ability to control the spectral line width of radiation emitted from lamps, a requirement for mercury enrichment.

  8. Near-Zero Emissions Oxy-Combustion Flue Gas Purification Task 2: SOx/Nox/Hg Removal for High Sulfur Coal

    SciTech Connect (OSTI)

    Nick Degenstein; Minish Shah; Doughlas Louie

    2012-05-01

    The goal of this project is to develop a near-zero emissions flue gas purification technology for existing PC (pulverized coal) power plants that are retrofitted with oxy-combustion technology. The objective of Task 2 of this project was to evaluate an alternative method of SOx, NOx and Hg removal from flue gas produced by burning high sulfur coal in oxy-combustion power plants. The goal of the program was not only to investigate a new method of flue gas purification but also to produce useful acid byproduct streams as an alternative to using a traditional FGD and SCR for flue gas processing. During the project two main constraints were identified that limit the ability of the process to achieve project goals. 1) Due to boiler island corrosion issues >60% of the sulfur must be removed in the boiler island with the use of an FGD. 2) A suitable method could not be found to remove NOx from the concentrated sulfuric acid product, which limits sale-ability of the acid, as well as the NOx removal efficiency of the process. Given the complexity and safety issues inherent in the cycle it is concluded that the acid product would not be directly saleable and, in this case, other flue gas purification schemes are better suited for SOx/NOx/Hg control when burning high sulfur coal, e.g. this project's Task 3 process or a traditional FGD and SCR.

  9. Atomic radii for atoms with the 6s shell outermost: The effective atomic radius and the van der Waals radius from {sub 55}Cs to {sub 80}Hg

    SciTech Connect (OSTI)

    Tatewaki, Hiroshi; Hatano, Yasuyo; Noro, Takeshi; Yamamoto, Shigeyoshi

    2015-06-15

    We consider, for atoms from {sub 55}Cs to {sub 80}Hg, the effective atomic radius (r{sub ear}), which is defined as the distance from the nucleus at which the magnitude of the electric field is equal to that in He at one half of the equilibrium bond length of He{sub 2}. The values of r{sub ear} are about 50% larger than the mean radius of the outermost occupied orbital of 6s, . The value of r{sub ear} decreases from {sub 55}Cs to {sub 56}Ba and undergoes increases and decreases with rising nuclear charge from {sub 57}La to {sub 70}Y b. In fact r{sub ear} is understood as comprising two interlaced sequences; one consists of {sub 57}La, {sub 58}Ce, and {sub 64}Gd, which have electronic configuration (4f{sup n−1})(5d{sup 1})(6s{sup 2}), and the remaining atoms have configuration (4f{sup n})(6s{sup 2}). The sphere defined by r{sub ear} contains 85%–90% of the 6s electrons. From {sub 71}Lu to {sub 80}Hg the radius r{sub ear} also involves two sequences, corresponding to the two configurations 5d{sup n+1}6s{sup 1} and 5d{sup n}6s{sup 2}. The radius r{sub ear} according to the present methodology is considerably larger than r{sub vdW} obtained by other investigators, some of who have found values of r{sub vdW} close to .

  10. DOI-BLM-NV-B020-2012-0214-EA | Open Energy Information

    Open Energy Info (EERE)

    gases, such as carbon dioxide (CO2), hydrogen sulfide (H2S), nitrogen (N2), and methane (CH4), would be emitted to the air during geothermal well testing. Each well would be...

  11. Gas Cleaning and Siloxane Removal

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    - H2O, H2S, Siloxanes, VOCs, CO2, N2 and O2 - Production of gas for Pipeline, CNG and LNG - Siloxasorb Siloxane removal systems * Experience - 60 projects total - 19 for Digester ...

  12. Temporal Nodal Regression and Regional Control After Primary Radiation Therapy for N2-N3 Head-and-Neck Cancer Stratified by HPV Status

    SciTech Connect (OSTI)

    Huang, Shao Hui; O'Sullivan, Brian; Ringash, Jolie; Hope, Andrew; Gilbert, Ralph; Irish, Jonathan; Perez-Ordonez, Bayardo; Weinreb, Ilan; Waldron, John

    2013-12-01

    Purpose: To compare the temporal lymph node (LN) regression and regional control (RC) after primary chemoradiation therapy/radiation therapy in human papillomavirus-related [HPV(+)] versus human papillomavirus-unrelated [HPV(?)] head-and-neck cancer (HNC). Methods and Materials: All cases of N2-N3 HNC treated with radiation therapy/chemoradiation therapy between 2003 and 2009 were reviewed. Human papillomavirus status was ascertained by p16 staining on all available oropharyngeal cancers. Larynx/hypopharynx cancers were considered HPV(?). Initial radiologic complete nodal response (CR) (?1.0 cm 8-12 weeks after treatment), ultimate LN resolution, and RC were compared between HPV(+) and HPV(?) HNC. Multivariate analysis identified outcome predictors. Results: A total of 257 HPV(+) and 236 HPV(?) HNCs were identified. The initial LN size was larger (mean, 2.9 cm vs 2.5 cm; P<.01) with a higher proportion of cystic LNs (38% vs 6%, P<.01) in HPV(+) versus HPV(?) HNC. CR was achieved is 125 HPV(+) HNCs (49%) and 129 HPV(?) HNCs (55%) (P=.18). The mean post treatment largest LN was 36% of the original size in the HPV(+) group and 41% in the HPV(?) group (P<.01). The actuarial LN resolution was similar in the HPV(+) and HPV(?) groups at 12 weeks (42% and 43%, respectively), but it was higher in the HPV(+) group than in the HPV(?) group at 36 weeks (90% vs 77%, P<.01). The median follow-up period was 3.6 years. The 3-year RC rate was higher in the HPV(?) CR cases versus non-CR cases (92% vs 63%, P<.01) but was not different in the HPV(+) CR cases versus non-CR cases (98% vs 92%, P=.14). On multivariate analysis, HPV(+) status predicted ultimate LN resolution (odds ratio, 1.4 [95% confidence interval, 1.1-1.7]; P<.01) and RC (hazard ratio, 0.3 [95% confidence interval 0.2-0.6]; P<.01). Conclusions: HPV(+) LNs involute more quickly than HPV(?) LNs but undergo a more prolonged process to eventual CR beyond the time of initial assessment at 8 to 12 weeks after treatment. Post

  13. Solvent-mediated internal conversion in diphenoxyethane-(H{sub 2}O){sub n}clusters, n = 2-4

    SciTech Connect (OSTI)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S.

    2015-04-21

    1,2-diphenoxyethane (DPOE) is a flexible bichromophore whose excited states come in close-lying pairs whose splitting and vibronic coupling can be modulated by solvent. Building on the ground state infrared spectroscopy of DPOE-(H{sub 2}O){sub n} clusters with n = 2-4 from the adjoining paper [Walsh et al., J. Chem. Phys. 142, 154303 (2015)], the present work focuses on the vibronic and excited state infrared spectroscopies of the clusters. The type and degree of asymmetry of the water cluster binding to DPOE is reflected in the variation in the magnitude of the S{sub 1}/S{sub 2} splitting with cluster size. Excited state resonant ion-dip infrared spectroscopy was performed at the electronic origins of the first two excited states in order to explore how the water clusters OH stretch spectra report on the nature of the two excited states, and the interaction of the S{sub 2} state with nearby S{sub 1} vibronic levels mediated by the water clusters. The data set, when taken as a whole, provides a state-to-state view of internal conversion and the role of solvent in mediating conversion of electronic excitation between two chromophores, providing a molecular-scale view of Kashas rule.

  14. Auxiliary Ligand-Dependent Assembly of Several Ni/Ni-Cd Compounds with N2O2 Donor Tetradentate Symmetrical Schiff Base Ligand

    SciTech Connect (OSTI)

    Ge, Ying Ying; Li, Guo-Bi; Fang, Hua-Cai; Zhan, Xu Lin; Gu, Zhi-Gang; Chen, Jin Hao; Sun, Feng; Cai, Yue-Peng; Thallapally, Praveen K.

    2010-09-18

    Several low-dimensional Ni/Ni-Cd complexes containing N2O2 donor tetradentate symmetrical Schiff base ligand bis(acetylacetone)ethylene-diamine (sy-H2L2), namely, [Ni(sy-L2)]2?HLa?ClO4 (2), (HLa)2?(ClO4)?(NO3) (3), [Ni(sy-L2)X]2](4,4-bipy) (where La = 5,7-dimethyl-3,6-dihydro-2H-1,4-diazepine, X = ClO4 (4), X=NO3 (5), [Ni(sy-L2)Cd(SCN)2]n (6) and [Ni(sy-L2)?Cd(N3)2]n (7) have been synthesized from [Ni(sy-L2)]2?H2O (1). Complex 2, is three component discrete assembly generated from (HLa)+ moiety bridged with [Ni(sy-L2)] unit and ClO4- anion. A solution containing complex 2 and Cd(NO3)2 results in a mixture of 1 and 3. Further re-crystallization of 1 and 3 with various auxiliary ligands, provides coordination complexes 4 7 stabilized by weak hydrogen bonds in which 6 and 7 represent the first 1D heteronuclear complexes based on symmetric acacen-base Schiff base ligand.

  15. Temperature dependence of the carrier lifetime in narrow-gap Cd{sub x}Hg{sub 1–x}Te solid solutions: Radiative recombination

    SciTech Connect (OSTI)

    Bazhenov, N. L. Mynbaev, K. D.; Zegrya, G. G.

    2015-09-15

    The probability of the radiative recombination of carriers in narrow-gap semiconductors is analyzed for the example of Cd{sub x}Hg{sub 1–x}Te solid solutions. Expressions are derived for the imaginary part of the dielectric permittivity in terms of the three-band Kane’s model with consideration for the nonparabolic dependence of the carrier energy on the wave vector. It is shown that taking into account this nonparabolicity of the energy spectrum of carriers modifies the dependence of the imaginary part of the dielectric permittivity on frequency. Expressions for the probability of radiative recombination, derived in terms of the simple parabolic model and Kane’s model with and without the nonparabolicity effect taken into account, are compared. It is shown that the contributions to recombination from electron transitions to heavy- and light-hole bands are close and the contribution from light holes cannot be neglected when calculating the radiative-recombination probability.

  16. Energy release, beam attenuation radiation damage, gas production and accumulation of long-lived activity in Pb, Pb-Bi and Hg targets

    SciTech Connect (OSTI)

    Shubin, Yu.N.

    1996-06-01

    The calculation and analysis of the nuclei concentrations and long-lived residual radioactivity accumulated in Pb, Pb-Bi and Hg targets irradiated by 800 MeV, 30 mA proton beam have been performed. The dominating components to the total radioactivity of radionuclides resulting from fission and spallation reactions and radiative capture by both target nuclei and accumulated radioactive nuclei for various irradiation and cooling times were analyzed. The estimations of spectral component contributions of neutron and proton fluxes to the accumulated activity were carried out. The contributions of fission products to the targets activity and partial activities of main long-lived fission products to the targets activity and partial activities of main long-lived fission products were evaluated. The accumulation of Po isotopes due to reactions induced by secondary alpha-particles were found to be important for the Pb target as compared with two-step radiative capture. The production of Tritium in the targets and its contribution to the total targets activity was considered in detail. It is found that total activities of both targets are close to one another.

  17. Electrical and optical properties of Mn-doped Hg{sub 3}In{sub 2}Te{sub 6} crystals

    SciTech Connect (OSTI)

    Grushka, O. G. Chupyra, S. M.; Mysliuk, O. M.; Bilichuk, S. V.; Koziarskyi, D. P.

    2013-09-15

    The effect of Mn impurities on the properties of Hg{sub 3}In{sub 2}Te{sub 6} crystals is studied by electrical and optical measurements. It is shown that, despite the high dopant concentration (1 Multiplication-Sign 10{sup 19} cm{sup -3}), the electron concentration remains the same as that in an undoped crystal ({approx}10{sup 13} cm{sup -3} at 300 K). At the same time, narrowing of the band gap from 0.74 to 0.7 eV is observed. From an analysis of the absorption spectra, it is found that the absorption edge is formed by optical transitions involving density-of-states (DoS) tails and that two acceptor- and donor-type impurity bands are formed in the band gap. The two bands are described by a Gaussian distribution of the DoS, with an energy gap between the peaks of E{sub 0} = E{sub d}{sup 0} - E{sub a}{sup 0} = 0.4 eV. The total donor and acceptor concentration N{sub d} + N{sub a} and the degree of compensation K = N{sub a}/N{sub d} {yields} 1 are determined. Such compensation is responsible for pinning of the Fermi level near the middle of the band gap and for quasi-intrinsic conductivity at temperatures T {>=} 300 K.

  18. Microsoft Word - Hg.doc

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Figure 1. Dr. Christopher Kim collects a mine waste sample from the Oat Hill mercury mine in Northern California. The majority of mercury mine wastes at these sites are present as loose, unconsolidated piles, facilitating the transport of mercury-bearing material downstream into local watersheds. Geological and Anthropogenic Factors Influencing Mercury Speciation in Mine Wastes Christopher S. Kim 1 , James J. Rytuba 2 , Gordon E. Brown, Jr. 3 1 Department of Physical Sciences, Chapman

  19. Near-Zero Emissions Oxy-Combustion Flue Gas Purification Task 3: SOx/NOx/Hg Removal for Low Sulfur Coal

    SciTech Connect (OSTI)

    Zanfir, Monica; Solunke, Rahul; Shah, Minish

    2012-06-01

    The goal of this project was to develop a near-zero emissions flue gas purification technology for existing PC (pulverized coal) power plants that are retrofitted with oxycombustion technology. The objective of Task 3 of this project was to evaluate an alternative method of SOx, NOx and Hg removal from flue gas produced by burning low sulfur coal in oxy-combustion power plants. The goal of the program was to conduct an experimental investigation and to develop a novel process for simultaneously removal of SOx and NOx from power plants that would operate on low sulfur coal without the need for wet-FGD & SCRs. A novel purification process operating at high pressures and ambient temperatures was developed. Activated carbon's catalytic and adsorbent capabilities are used to oxidize the sulfur and nitrous oxides to SO{sub 3} and NO{sub 2} species, which are adsorbed on the activated carbon and removed from the gas phase. Activated carbon is regenerated by water wash followed by drying. The development effort commenced with the screening of commercially available activated carbon materials for their capability to remove SO{sub 2}. A bench-unit operating in batch mode was constructed to conduct an experimental investigation of simultaneous SOx and NOx removal from a simulated oxyfuel flue gas mixture. Optimal operating conditions and the capacity of the activated carbon to remove the contaminants were identified. The process was able to achieve simultaneous SOx and NOx removal in a single step. The removal efficiencies were >99.9% for SOx and >98% for NOx. In the longevity tests performed on a batch unit, the retention capacity could be maintained at high level over 20 cycles. This process was able to effectively remove up to 4000 ppm SOx from the simulated feeds corresponding to oxyfuel flue gas from high sulfur coal plants. A dual bed continuous unit with five times the capacity of the batch unit was constructed to test continuous operation and longevity. Full

  20. Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO2, N-2, and H2O

    SciTech Connect (OSTI)

    Mason, JA; McDonald, TM; Bae, TH; Bachman, JE; Sumida, K; Dutton, JJ; Kaye, SS; Long, JR

    2015-04-15

    Despite the large number of metal-organic frameworks that have been studied in the context of post-combustion carbon capture, adsorption equilibria of gas mixtures including CO2, N-2, and H2O, which are the three biggest components of the flue gas emanating from a coal- or natural gas-fired power plant, have never been reported. Here, we disclose the design and validation of a high-throughput multicomponent adsorption instrument that can measure equilibrium adsorption isotherms for mixtures of gases at conditions that are representative of an actual flue gas from a power plant. This instrument is used to study 15 different metal-organic frameworks, zeolites, mesoporous silicas, and activated carbons representative of the broad range of solid adsorbents that have received attention for CO2 capture. While the multicomponent results presented in this work provide many interesting fundamental insights, only adsorbents functionalized with alkylamines are shown to have any significant CO2 capacity in the presence of N-2 and H2O at equilibrium partial pressures similar to those expected in a carbon capture process. Most significantly, the amine-appended metal organic framework mmen-Mg-2(dobpdc) (mmen = N,N'-dimethylethylenediamine, dobpdc (4-) = 4,4'-dioxido-3,3'-biphenyldicarboxylate) exhibits a record CO2 capacity of 4.2 +/- 0.2 mmol/g (16 wt %) at 0.1 bar and 40 degrees C in the presence of a high partial pressure of H2O.

  1. Multispectrum measurements of spectral line parameters including temperature dependences of N2- and self-broadened half-width coefficients in the region of the v9 band of 12C2H6

    SciTech Connect (OSTI)

    Malathy Devi, V.; Benner, D. C.; Rinsland, C.P.; Smith, M.A.H.; Sams, Robert L.; Blake, Thomas A.; Flaud, Jean Marie; Sung, Keeyoon; Brown, L.R.; Mantz, A. W.

    2010-11-01

    Ethane is a prominent contributor to the spectrum of Titan, particularly in the region of the v9 band at 12?m. A multispectrum nonlinear least squares fitting program was applied to laboratory spectra of ethane to measure accurate positions, absolute intensities, N2- and selfbroadened half- width coefficients and their temperature dependences for a large number transitions. These measurements include several pQ and rQ sub-bands (and other sub-bands such as pP, rR) in the v9 fundamental band of 12C2H6 centered near 822 cm-1. Positions were measured for 2958 transitions and intensities for 3771 transitions. N2- and self-broadened half-width coefficients were determined for over 1700 transitions while temperature dependence exponents were retrieved for over 1350 of those transitions. Of these, many measurements (mostly line positions and intensities) belong to the v9+v4-v4 hot band, v9+2v4-2v4 hot band, 13C12CH6 v9 band and unidentified transitions. Forty-three high resolution (0.0016-0.005 cm-1) infrared laboratory absorption spectra recorded at temperatures between 148 and 298 K were fitted simultaneously to retrieve these parameters. Forty-one of these spectra were obtained in the temperature range of 211-298 K using the Bruker IFS 120HR interferometer located at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington. Two additional spectra at 148 K were recorded using a new temperature stabilized cryogenic cell designed to work inside the sample compartment of the high resolution Bruker IFS 125HR interferometer of the Jet Propulsion Laboratory (JPL) in Pasadena California. The specialized cooling cell developed at Connecticut College and capable of achieving gas sample temperatures down to 70 K with a temperature stability and uniformity of better than 0.05 K was employed to record the 148 K spectra. Constraints to intensity ratios, doublet separations, half-width coefficients and their temperature dependence exponents were required to determine

  2. Temperature dependence of the carrier lifetime in Cd{sub x}Hg{sub 1−x}Te narrow-gap solid solutions with consideration for Auger processes

    SciTech Connect (OSTI)

    Bazhenov, N. L. Mynbaev, K. D.; Zegrya, G. G.

    2015-04-15

    The temperature dependence of the carrier lifetime in Cd{sub x}Hg{sub 1−x}Te narrow-gap solid solutions in the temperature range 5 K < T < 300 K is analyzed within the scope of a microscopic model. Main attention is given to an analysis of the Auger recombination mechanism governing the carrier lifetime at high temperatures. The Auger-recombination rates are calculated with consideration for specific features of the band structure of the narrow-gap semiconductor in microscopic theory. It is shown that strict account of the non-parabolicity of the electronic structure in terms of Kane’s model leads to a substantially different temperature dependence of the Auger-recombination rates, compared with the approach in which nonparabolicity is disregarded.

  3. Two-fermion-four-boson description of {sup 198}Hg within the U{sub {nu}}(6/12) x U{sub {pi}}(6/4) extended nuclear structure supersymmetry

    SciTech Connect (OSTI)

    Bernards, C.; Heinze, S.; Jolie, J.; Fransen, C.; Linnemann, A.; Radeck, D.

    2009-05-15

    Using the U{sub {nu}}(6/12) x U{sub {pi}}(6/4) extended supersymmetry, we constructed the energy spectrum and electromagnetic transition properties of the supermultiplet member {sup 198}Hg with two proton fermions coupled to a neutron boson core. Consistency between the supersymmetric interacting boson fermion fermion approximation (IBFFA) description and the F-spin symmetric interacting boson approximation (IBA-2) description is shown for this two-fermion-N-boson multiplet member. The data of a {gamma}{gamma} angular correlation experiment using the HORUS cube {gamma}-ray spectrometer--determining new multipole mixing ratios, level spins, {gamma} transitions, and energy states--shows quite a good agreement, also for the low-energy part of the spectrum, when comparing theoretical predictions and experimental data. This is contrary to the usual assumption that a two-fermion-N-boson constellation should describe just the excited two-quasiparticle states.

  4. Effect of annealing on the kinetic properties and band parameters of Hg{sub 1?x?y}Cd{sub x}Eu{sub y}Se semiconductor crystals

    SciTech Connect (OSTI)

    Kovalyuk, T. T. Maistruk, E. V.; Maryanchuk, P. D.

    2014-12-15

    The results of studies of the kinetic properties of Hg{sub 1?x?y}Cd{sub x}Eu{sub y}Se semiconductor crystals in the ranges of temperatures T = 77300 K and magnetic fields H = 0.55 kOe before and after heat treatment of the samples in Se vapors are reported. It is established that annealing of the samples in Se vapors induces a decrease in the electron concentration. From the concentration dependence of the electron effective mass at the Fermi level, the band gap, the matrix element of interband interaction, and the electron effective mass at the bottom of the conduction band are determined.

  5. A Hydrogen-Evolving Ni(P2N2)2 Electrocatalyst Covalently Attached to a Glassy Carbon Electrode: Preparation, Characterization, and Catalysis. Comparisons With the Homogeneous Analog

    SciTech Connect (OSTI)

    Das, Atanu K.; Engelhard, Mark H.; Bullock, R. Morris; Roberts, John A.

    2014-07-07

    A hydrogen-evolving homogeneous Ni(P2N2)2 electrocatalyst with peripheral ester groups has been covalently attached to a 1,2,3-triazolyllithium-terminated glassy carbon electrode. The surface-confined complex is an electroctalyst for hydrogen evolution, showing onset of catalytic current at the same potential as the soluble parent complex. X-ray photoemission spectra show excellent agreement between the coupled and homogeneous species. Coverage approaches a dense monolayer. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. The XPS measurements were performed at EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

  6. N2Solar | Open Energy Information

    Open Energy Info (EERE)

    Utah Zip: 84093 Region: Rockies Area Sector: Solar Product: HOE Solar performance optics for PV, CSP, Desal and UV water treatment Year Founded: 2003 Phone Number: 801 608...

  7. RAMATION V=W Ot TOTS= t sAy VnoffZW COMM1 AV 10i90 2M3 AM=W V A CLSI~LL331M A1N2UW

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    t9, S. nTCmI RAMATION V=W Ot TOTS= t sAy VnoffZW COMM1 AV 10i90 2M3 AM=W V A CLSI~LL331M A1N2UW OMA1ID9 V3 WMM I~UMMIM UU &!% W 2W WT AM 0? ?Ml U&O(1 LW pAM Mr MMW31 T!WOLVSD A GUS =-o &L MCMA I h MMK ON PLUPCMTtft GJ DR P -M~ CAM~ 07 W ULOW~ M *!Ti ~~mum 0sflOY iftJ A SLXQT OUT (Wi M I M ra IJJW MarB~ *~ W? $MOM.~ HMP~ IT V=h MMOTM RW1& 07W O RAttcMUU w~A0AO wAf~ K 43)AN wA BE tluywxwD (b(6 l~U %I S~)6 ASSA~ r 6 AM MWOim~~ SUM v~ DM 'VAT M OM1 IN * M S W IMIEf To MIK Row.

  8. DENSE PHASE REBURN COMBUSTION SYSTEM (DPRCS) DEMONSTRATION ON A 154 MWE TANGENTIAL FURNACE: ADDITIONAL AREA OF INTEREST-TO DEVELOP AND DEMONSTRATE AN IN-FURNACE MULTI-POLLUTANT REDUCTION TECHNOLOGY TO REDUCE NOx, SO2 & Hg

    SciTech Connect (OSTI)

    Allen C. Wiley; Steven Castagnero; Geoff Green; Kevin Davis; David White

    2004-03-01

    Semi-dense phase pneumatic delivery and injection of calcium and sodium sorbents, and microfine powdered coal, at various sidewall elevations of an online operating coal-fired power plant, was investigated for the express purpose of developing an in-furnace, economic multi-pollutant reduction methodology for NO{sub x}, SO{sub 2} & Hg. The 154 MWe tangentially-fired furnace that was selected for a full-scale demonstration, was recently retrofitted for NO{sub x} reduction with a high velocity rotating-opposed over-fire air system. The ROFA system, a Mobotec USA technology, has a proven track record of breaking up laminar flow along furnace walls, thereby enhancing the mix of all constituents of combustion. The knowledge gained from injecting sorbents and micronized coal into well mixed combustion gases with significant improvement in particulate retention time, should serve well the goals of an in-furnace multi-pollutant reduction technology; that of reducing back-end cleanup costs on a wide variety of pollutants, on a cost per ton basis, by first accomplishing significant in-furnace reductions of all pollutants.

  9. SSQ V3 N2_Final_13aug13.indd

    National Nuclear Security Administration (NNSA)

    Administrator for Research, Development, Test Capabilities and Evaluation, Chris Deeney ... is produced by the NNSA Office of Research, Development, Test Capabilities and Evaluation. ...

  10. SSQ V1 N2_6june11_FINAL

    National Nuclear Security Administration (NNSA)

    2 2011 Comments Questions or comments regarding the Stockpile Stewardship Quarterly should be directed to Terri.Batuyong@nnsa.doe.gov Technical Editor: Douglas Drake, Publication Editor: Millicent Mischo Inside This Issue Stockpile Stewardship Quarterly Defense Programs Stockpile Stewardship in Action Volume 1, Number 2 What do physicists and paparazzi have in common? They know that a picture is worth a thousand words! For this issue of the Stockpile Stewardship Quarterly, the theme is advances

  11. SSQ V3 N2_Final_13aug13.indd

    National Nuclear Security Administration (NNSA)

    2 * August 2013 Message from the Assistant Deputy Administrator for Research, Development, Test Capabilities and Evaluation, Chris Deeney Defense Programs Stockpile Stewardship in Action Volume 3, Number 2 Inside this Issue 2 Roadrunner-On the Road to Trinity 3 The Cielo Petascale Capability Supercomputer: Providing Large-Scale Computing for Stockpile Stewardship 7 Sequoia, NNSA's Most Powerful Computer, Prepares for Classified Work 8 Toward Exascale with Co-design and Proxy Applications U p to

  12. Sr{sub 9}Ni{sub 6.64}O{sub 21}: A new member (n = 2) of the perovskite-related A{sub 3n+3}A{sub n}{prime}B{sub 3+n}O{sub 9+6n} family

    SciTech Connect (OSTI)

    Campa, J.; Gutierrez-Puebla, E.; Monge, A.

    1996-10-01

    Crystals of a new phase Sr{sub 9}Ni{sub 6.64}O{sub 21} were grown. This compound in the n = 2 member of the A{sub 3n+3}A{sub n}{prime}B{sub n+3}O{sub 6n+9} series. The composition and the crystal structure have been established form X-ray single crystal diffraction data. The structure contains face-shared chains of NiO{sub 6} polyhedra parallel to the c axis and is related with hexagonal 2H polytype perovskite. Sr{sub 9}Ni{sub 6.64}O{sub 21} crystallizes in the space group R3c (No. 167) with a = 9.467(2) {angstrom}, c = 35.87(5) {angstrom}, V = 2784.(4) {angstrom}{sup 3}, and Z = 6. A comparison is made between the structure of the title compound and the other members of the series.

  13. Technology could deliver 90% Hg reduction from coal

    SciTech Connect (OSTI)

    Maize, K.

    2009-07-15

    Reducing mercury emissions at coal-fired power plants by 90% has been considered the holy grail of mercury control. A new technology promises to get used there, but at a price. This is a mixture of chemical approaches, including activated carbon injection into the gases coming off the combustor along with injection of trona or calcium carbonate to reduce sulfur trioxide in the exhaust gases. The trick according to Babcock and Wilcox's manager Sam Kumar, to 'capture the mercury as a particulate on the carbon and then capture the particulate' in an electrostatic precipitator or a fabric filter baghouse. 2 figs.

  14. Packed bed reactor for photochemical .sup.196 Hg isotope separation

    DOE Patents [OSTI]

    Grossman, Mark W.; Speer, Richard

    1992-01-01

    Straight tubes and randomly oriented pieces of tubing having been employed in a photochemical mercury enrichment reactor and have been found to improve the enrichment factor (E) and utilization (U) compared to a non-packed reactor. One preferred embodiment of this system uses a moving bed (via gravity) for random packing.

  15. Microsoft Word - Hg SEIS NNMCAB Member Comments Letter Rev 1

    Office of Environmental Management (EM)

    U.S. Department of Energy Office of Inspector General Office of Inspections and Special Inquiries Inspection Report 40 MM Grenade Launcher Qualification Requirements at Department of Energy Sites DOE/IG-0806 November 2008 Department of Energy Washington, DC 20585 November 25, 2008 MEMORANDUM FOR FROM: Inspector General SUBJECT: INFORMATION: Inspection Report on "40 mm Grenade Launcher Qualification Requirements at Department of Energy Sites" BACKGROUND The Department of Energy and its

  16. Materials Data on Hg (SG:166) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on Hg (SG:191) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Microsoft Word - Hg SEIS NNMCAB Member Comments Letter Rev 1

    Office of Environmental Management (EM)

    ... of the chemistry of received mercury samples did not seem adequate to protect the ... It is obvious that the mercury arriving at the storage facility would originate from a ...

  19. Materials Data on Zr4N2O5 (SG:1) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3

    SciTech Connect (OSTI)

    Silva, G W Chinthaka M; Yeamans, Charles B.; Hunn, John D; Sattelberger, Alfred P; Czerwinski, Ken R.; Weck, Dr. Phil F

    2012-01-01

    Using a new, low-temperature, fluoride-based process, thorium nitride imide of the chemical formula Th{sub 2}N{sub 2}(NH) was synthesized from thorium dioxide via an ammonium thorium fluoride intermediate. The resulting product phase was characterized by powder X-ray diffraction (XRD) analysis and was found to be crystallographically similar to Th{sub 2}N{sub 3}. Its unit cell was hexagonal with a space group of P3m{bar 1} and lattice parameters of a = b = 3.886(1) and c = 6.185(2) {angstrom}. The presence of -NH in the nitride phase was verified by Fourier transform infrared spectroscopy (FTIR). Total energy calculations performed using all-electron scalar relativistic density functional theory (DFT) showed that the hydrogen atom in the Th{sub 2}N{sub 2}(NH) prefers to bond with nitrogen atoms occupying 1a Wyckoff positions of the unit cell. Lattice fringe disruptions observed in nanoparticle areas of the nitride species by high-resolution transmission electron microscopic (HRTEM) images also displayed some evidence for the presence of -NH group. As ThO{sub 2} was identified as an impurity, possible reaction mechanisms involving its formation are discussed.

  1. Materials Data on H3I3N2 (SG:11) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on Sr(BeN)2 (SG:140) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on IrN2 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. H{sup −} formation by neutral resonant ionization of H(n=2) atoms

    SciTech Connect (OSTI)

    Vogel, John S.

    2015-04-08

    A mechanism for producing hydrogen anions in a low density, low energy hydrogen plasma is proposed. The observation in a plasma ion source that the anion output is quadratically related to the Lyman-α radiation suggests that anions could be formed in collisions between atoms in the first excited state. A potential energy plot for the hydrogen molecule is developed that includes a high energy ionic state, comprising a proton and the weakly bound H{sup −}(2p{sup 2} {sup 3}P{sup e}) ion, revealing a path to stable anion formation.

  5. Innovative Concepts Phase I: Inorganic Membranes for CO2/N2 Separation

    SciTech Connect (OSTI)

    William Desisto

    2003-09-23

    Silica membranes were prepared using a novel technique of catalyzed-atomic layer deposition of silica within a mesoporous matrix. Pyridine was used to catalyze the silicon chloride attachment to the hydroxylated silica surface at room temperature. This half-reaction was followed by the hydration of the surface with water regenerating surface hydroxyls and completing one reaction cycle. The technique resulted in the self-limited pore size reduction of the mesoporous matrix to pore sizes near 1 nm. The self-limited reaction was presumed to be the exclusion of the large catalyst molecule from the pore entrance. In addition to pore size reduction, viscous flow defects were repaired without significantly reducing overall porosity of the membrane. In addition, we investigated the ability of amine-functionalization to enhance the CO{sub 2} transport in silica membranes. Specifically, we examined three synthesis techniques for functionalizing silica membranes with amino groups that resulted in different surface chemistries of the silica membranes. These differences were correlated with changes in the CO{sub 2} facilitation characteristics. It was found that high loadings of amino groups where interaction with the silica surface was minimized promoted the highest CO{sub 2} transport.

  6. Materials Data on MnSiN2 (SG:33) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on CsTaN2 (SG:122) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on Ca7Tl3N2 (SG:65) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on Pr4Se3N2 (SG:15) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on BaZrN2 (SG:129) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on MgSiN2 (SG:33) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on Li2ZrN2 (SG:164) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on U2AsN2 (SG:164) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Materials Data on U2SeN2 (SG:164) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on TiNbN2 (SG:141) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-04-10

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Selective Catalytic Oxidation (SCO) of NH3 to N2 for Hot Exhaust...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    More Documents & Publications Deactivation Mechanisms of Base MetalZeolite Urea Selective Catalytic Reduction Materials, and Development of Zeolite-Based Hydrocarbon Adsorber ...

  17. Measurement and Modeling of the n=2-3 Emission of O VIII near...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Conference: Presented at: Highly Charged Physics, Heidelberg, Germany, Sep 02 - Sep 07, 2012 Research Org: Lawrence Livermore National Laboratory (LLNL), ...

  18. Materials Data on H4N2O3 (SG:56) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on Ba3(GeN)2 (SG:11) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on Sr3(GeN)2 (SG:11) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Native point defects and doping in ZnGeN 2 (Journal Article)...

    Office of Scientific and Technical Information (OSTI)

    Publication Date: 2016-04-11 OSTI Identifier: 1246761 Type: Publisher's Accepted Manuscript Journal Name: Physical Review B Additional Journal Information: Journal Volume: 93; ...

  2. Materials Data on Pd(S3N)2 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on Sm4S3N2 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on U2BiN2 (SG:139) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on Mn3N2 (SG:139) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on C2S9N2 (SG:4) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Native point defects and doping in ZnGeN 2 (Journal Article)...

    Office of Scientific and Technical Information (OSTI)

    Journal Volume: 93; Journal Issue: 15; Journal ID: ISSN 2469-9950 Publisher: American Physical Society Sponsoring Org: USDOE Country of Publication: United States Language: English ...

  8. Materials Data on PH10N2O4F (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on PH8N2O3F (SG:33) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Abstract: Six metal-organic frameworks of the M2(dobdc) (M Mg, Mn, Fe, Co, Ni, Zn; dobdc4- 2,5-dioxido-1,4-benzenedicarboxylate) structure type are demonstrated to...

  11. Materials Data on Ni(H2N)2 (SG:200) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on Li2ThN2 (SG:0) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Transported PDF Modeling of Nonpremixed Turbulent CO/H-2/N-2 Jet Flames

    SciTech Connect (OSTI)

    Zhao, xinyu; Haworth, D. C.; Huckaby, E. David

    2012-01-01

    Turbulent CO/H{sub 2}/N{sub 2} (syngas) flames are simulated using a transported composition probability density function (PDF) method. A consistent hybrid Lagrangian particle/Eulerian mesh algorithm is used to solve the modeled PDF transport equation. The model includes standard k? turbulence, gradient transport for scalars, and Euclidean minimum spanning tree (EMST) mixing. Sensitivities of model results to variations in the turbulence model, the treatment of radiation heat transfer, the choice of chemical mechanism, and the PDF mixing model are explored. A baseline model reproduces the measured mean and rms temperature, major species, and minor species profiles reasonably well, and captures the scaling that is observed in the experiments. Both our results and the literature suggest that further improvements can be realized with adjustments in the turbulence model, the radiation heat transfer model, and the chemical mechanism. Although radiation effects are relatively small in these flames, consideration of radiation is important for accurate NO prediction. Chemical mechanisms that have been developed specifically for fuels with high concentrations of CO and H{sub 2} perform better than a methane mechanism that was not designed for this purpose. It is important to account explicitly for turbulencechemistry interactions, although the details of the mixing model do not make a large difference in the results, within reasonable limits.

  14. Materials Data on Th2BiN2 (SG:139) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Selective Catalytic Oxidation (SCO) of NH3 to N2 for Hot Exhaust Treatment

    Office of Energy Efficiency and Renewable Energy (EERE)

    Investigation of a series of transition metal oxides and precious metal based catalysts for ammonia selective oxidation at low temperatures

  16. Materials Data on OsN2 (SG:58) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-01-27

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on K2Hg7 (SG:164) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on K5Hg7 (SG:57) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-03-10

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on Cu2HgI4 (SG:121) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on HgPbF6 (SG:148) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on Si(Hg2S3)2 (SG:9) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on Si(Hg2Se3)2 (SG:9) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-03-08

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. The Molecular Structure of Aqueous Hg(II)-EDTA As Determined...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: ENGLISH Word Cloud More Like This Full Text Journal Articles DOI: 10.1021acs.jpca.5b00343 Select the DOI to obtain a copy of this ...

  4. Materials Data on Ag2HgO2 (SG:96) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on Ag2HgI4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on HgRhF6 (SG:148) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on HgP14Pb (SG:62) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on Rb2Hg(BSe)9 (SG:2) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-07-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on AgHgSI (SG:19) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on Hg5Pd2 (SG:127) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on Cr2HgS4 (SG:227) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-03-08

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on HgSO4 (SG:31) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on Hg3(SeBr)2 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. sup 3 P Hg, Cd, and Zn photosensitized chemistry of vinyl halides in krypton matrix

    SciTech Connect (OSTI)

    Cartland, H.E.; Pimentel, G.C. )

    1990-01-25

    The reaction of group IIB metals in the {sup 3}P state with vinyl fluoride, chloride, and bromide is studied in krypton matrix. The primary process in all cases is hydrogen halide elimination to form a hydrogen halide/acetylene hydrogen-bonded complex. Insertion of metal atoms into C-Cl and C-Br bonds, but not into C-H and C-F bonds, is also observed. The insertion photochemistry can be explained by a mechanism which requires that the process occur on a triplet surface with the vinyl halide in the planar ground-state conformation.

  15. Materials Data on Al2Hg3Cl8 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on TiCuHg2 (SG:216) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on HfCuHg2 (SG:216) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on Hg(AuF4)2 (SG:124) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on ScHg3 (SG:194) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on HgPS3 (SG:2) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on HgSeO3 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on SnHgF6 (SG:148) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on Hg2Mo2O7 (SG:13) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on Cs2HgI4 (SG:11) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on Mg2Hg (SG:62) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on HgPd (SG:123) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on Hg2Rh (SG:123) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on Al2HgSe4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on In2HgS4 (SG:227) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on HgB4O7 (SG:31) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on Ga2HgSe4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on Hg3As2F12 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on CeHg2 (SG:191) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Materials Data on Hg3AsO4 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on HgO2 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on Hg2WO4 (SG:15) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on HgBrO3 (SG:15) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on Rb2Hg7 (SG:164) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on Hg3(BO3)2 (SG:167) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on Na2HgO2 (SG:139) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on ZrCuHg2 (SG:216) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on HgS (SG:225) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on Mn2Hg5 (SG:127) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on Hg2P2S7 (SG:5) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on HgSeO4 (SG:31) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on Ho2HgO4 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on Hg3(TeI)2 (SG:15) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on BaHgS2 (SG:26) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on Hg3(TeCl)2 (SG:199) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on CsHgBr3 (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on CsGdHgSe3 (SG:63) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on NiHg (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on Hg4As2I3 (SG:205) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Materials Data on Hg2P2O7 (SG:2) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on RbHg11 (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on BaHgO2 (SG:166) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on TlHg5Cl11 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on Na4HgP2 (SG:166) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on BaHg (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on Hg4OF6 (SG:186) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-05-16

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on Tl4HgBr6 (SG:128) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on Hg(IO3)2 (SG:4) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on Hg3(SeCl)2 (SG:199) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on Hg(Mo3Cl7)2 (SG:201) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on BaSnHg (SG:194) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on Hg(CO2)2 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on Hg(AsO3)2 (SG:162) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on Ga2HgS4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on Rb5Hg19 (SG:87) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on Nd2HgO4 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on Hg2AsCl2 (SG:12) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on Cs3HgCl5 (SG:62) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on Hg(PO3)2 (SG:61) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Materials Data on Sn(HgSe2)2 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on Hg2GeSe4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on HgTeO3 (SG:2) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on Ba(TlHg)2 (SG:136) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on ThHg3 (SG:194) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on ThHg2 (SG:194) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on Hg2IO (SG:15) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on Tl4HgI6 (SG:128) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on NbHg3F6 (SG:162) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. Materials Data on Hg3(TeBr)2 (SG:199) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  4. Materials Data on Ag2SnHgSe4 (SG:31) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-03-08

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  5. Materials Data on HoHg (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on Ca5Hg3 (SG:140) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on CdHg2 (SG:139) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Materials Data on Th2Hg (SG:140) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  9. Materials Data on Hg2H10C3NCl5 (SG:2) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  10. Materials Data on CaHg11 (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Materials Data on MnHg (SG:221) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  12. Materials Data on Ca3Hg2 (SG:127) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on Mg5Hg3 (SG:193) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-03-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Materials Data on Cu2HgGeS4 (SG:121) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  15. Materials Data on CaHg (SG:221) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2015-02-09

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  16. Materials Data on Ag2HgI4 (SG:0) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  17. Materials Data on Hg3SO6 (SG:144) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  18. Materials Data on Hg4As2O7 (SG:62) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  19. Materials Data on HgClO3 (SG:14) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  20. Materials Data on HgTe (SG:152) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-01-27

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  1. Materials Data on Hg3TeO6 (SG:206) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  2. Materials Data on In2HgTe4 (SG:119) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2015-04-15

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  3. The European land and inland water CO2, CO, CH4 and N2O balance between 2001 and 2005

    SciTech Connect (OSTI)

    Luyassaert, S; Abril, G; Andres, Robert Joseph; Bastviken, D; Bellassen, V; Bergamaschi, P; Bousquet, P; Chevallier, F; Ciais, P.; Dechow, R; Erb, K-H; Etiope, G; Fortems-Cheiney, A; Grassi, G; Hartmann, J; Jung, M.; Lathiere, J; Lohila, A; Mayorga, E; Moosdorf, N; Njakou, D; Otto, J; Papale, D.; Peters, W; Peylin, P; Raymond, Peter A; Rodenbeck, C; Saarnio, S; Schulze, E.-D.; Szopa, S; Thompson, R; Verkerk, P; Vuichard, N; Wang, R; Wattenbach, M; Zaehle, S

    2012-01-01

    Globally, terrestrial ecosystems have absorbed about 30% of anthropogenic greenhouse gas emissions over the period 2000-2007 and inter-hemispheric gradients indicate that a significant fraction of terrestrial carbon sequestration must be north of the Equator. We present a compilation of the CO{sub 2}, CO, CH{sub 4} and N{sub 2}O balances of Europe following a dual constraint approach in which (1) a land-based balance derived mainly from ecosystem carbon inventories and (2) a land-based balance derived from flux measurements are compared to (3) the atmospheric data-based balance derived from inversions constrained by measurements of atmospheric GHG (greenhouse gas) concentrations. Good agreement between the GHG balances based on fluxes (1294 {+-} 545 Tg C in CO{sub 2}-eq yr{sup -1}), inventories (1299 {+-} 200 Tg C in CO{sub 2}-eq yr{sup -1}) and inversions (1210 {+-} 405 Tg C in CO{sub 2}-eq yr{sup -1}) increases our confidence that the processes underlying the European GHG budget are well understood and reasonably sampled. However, the uncertainty remains large and largely lacks formal estimates. Given that European net land to atmosphere exchanges are determined by a few dominant fluxes, the uncertainty of these key components needs to be formally estimated before efforts could be made to reduce the overall uncertainty. The net land-to-atmosphere flux is a net source for CO{sub 2}, CO, CH{sub 4} and N{sub 2}O, because the anthropogenic emissions by far exceed the biogenic sink strength. The dual-constraint approach confirmed that the European biogenic sink removes as much as 205 {+-} 72 Tg C yr{sup -1} from fossil fuel burning from the atmosphere. However, This C is being sequestered in both terrestrial and inland aquatic ecosystems. If the C-cost for ecosystem management is taken into account, the net uptake of ecosystems is estimated to decrease by 45% but still indicates substantial C-sequestration. However, when the balance is extended from CO{sub 2} towards the main GHGs, C-uptake by terrestrial and aquatic ecosystems is offset by emissions of non-CO{sub 2} GHGs. As such, the European ecosystems are unlikely to contribute to mitigating the effects of climate change.

  4. The effect of strain induced by Ag underlayer on saturation magnetization of partially ordered Fe16N2 thin films

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yang, Meiyin; Allard, Lawrence F.; Ji, Nian; Zhang, Xiaowei; Yu, Guang-Hua; Wang, Jian -Ping

    2013-12-12

    Small angle neutron scattering (SANS) and scanning transmission electron microscopy (STEM) were used to study film formation by magnesium alloys AZ31B (Mg-3Al-1Zn base) and ZE10A (Elektron®717, E717: Mg-1Zn + Nd, Zr) in H2O and D2O with and without 1 or 5 wt.% NaCl. No SANS scattering changes were observed after 24 h D2O or H2O exposures compared with as received (unreacted) alloy, consistent with relatively dense MgO-base film formation. However, exposure to 5 wt.% NaCl resulted in accelerated corrosion, with resultant SANS scattering changes detected. The SANS data indicated both particle and rough surface (internal and external) scattering, but withmore » no preferential size features. The films formed in 5 wt.% NaCl consisted of a thin, inner MgO-base layer, and a nano-porous and filamentous Mg(OH)2 outer region tens of microns thick. Chlorine was detected extending to the inner MgO-base film region, with segregation of select alloying elements also observed in the inner MgO, but not the outer Mg(OH)2. Modeling of the SANS data suggested that the outer Mg(OH)2 films had very high surface areas, consistent with loss of film protectiveness. Here, implications for the NaCl corrosion mechanism, and the potential utility of SANS for Mg corrosion, are discussed.« less

  5. Spatiotemporal Distribution of NOx Storage: a Factor Controlling NH3 and N2O Selectivities over a Commercial LNT Catalyst

    Broader source: Energy.gov [DOE]

    Evaluation of commercial Ba-based LNT (CLEERS benchmark catalyst; containing oxygen storage capacity) in a bench flow reactor under fast-cycling conditions, varying reductant type, temperature and sulfation level

  6. Subtask 1.22 - Microbial Cycling of CH4, CO2, and N2O in a Wetlands Environment

    SciTech Connect (OSTI)

    Dingyi Ye; Bethany Kurz; Marc Kurz

    2008-12-31

    Soil microbial metabolic activities play an important role in determining CO{sub 2}, CH{sub 4}, and N{sub 2}O fluxes from terrestrial ecosystems. To verify and evaluate CO{sub 2} sequestration potential by wetland restoration in the Prairie Pothole Region (PPR), as well as to address concern over restoration effects on CH{sub 4} and N{sub 2}O emissions, laboratory and in situ microcosm studies on microbial cycling of CO{sub 2}, CH{sub 4}, and N{sub 2}O were initiated. In addition, to evaluate the feasibility of the use of remote sensing to detect soil gas flux from wetlands, a remote-sensing investigation was also conducted. Results of the laboratory microcosm study unequivocally proved that restoration of PPR wetlands does sequester atmospheric CO{sub 2}. Under the experimental conditions, the simulated restored wetlands did not promote neither N{sub 2}O nor CH{sub 4} fluxes. Application of ammonia enhanced both N{sub 2}O and CH{sub 4} emission, indicating that restoration of PPR wetlands may reduce both N{sub 2}O and CH{sub 4} emission by cutting N-fertilizer input. Enhancement of CO{sub 2} emission by the N-fertilizer was observed, and this observation revealed an overlooked fact that application of N-fertilizer may potentially increase CO{sub 2} emission. In addition, the CO{sub 2} results also demonstrate that wetland restoration sequesters atmospheric carbon not only by turning soil conditions from aerobic to anoxic, but also by cutting N-fertilizer input that may enhance CO{sub 2} flux. The investigation on microbial community structure and population dynamics showed that under the experimental conditions restoration of the PPR wetlands would not dramatically increase population sizes of those microorganisms that produce N{sub 2}O and CH{sub 4}. Results of the in situ study proved that restoration of the PPR wetland significantly reduced CO{sub 2} flux. Ammonia enhanced the greenhouse gas emission and linearly correlated to the CO{sub 2} flux within the experimental rate range (46-200 kg N ha{sup -1}). The results also clarified that the overall reduction in global warming potential (GWP) by the PPR wetland restoration was mainly contributed from reduction in CO{sub 2} flux. These results demonstrate that restoration of currently farmed PPR wetlands will significantly reduce the overall GWP budget. Remote sensing investigations indicate that while the 15-meter resolution of the imagery was sufficient to delineate multiple zones in larger wetlands, it was not sufficient for correlation with the ground-based gas flux measurement data, which were collected primarily for smaller wetland sites (<250 meters) in the areas evaluated by this task. To better evaluate the feasibility of using satellite imagery to quantify wetland gas flux, either higher-resolution satellite imagery or gas flux data from larger wetland sites is needed.

  7. Materials Data on TbAg3H6C6(N2O)3 (SG:193) by Materials Project

    SciTech Connect (OSTI)

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Excitation Cross Section Measurement for n=3 to n=2 Line Emission in Fe17+ to Fe23+

    SciTech Connect (OSTI)

    Chen, H; Gu, M F; Beiersdorfer, P; Boyce, K R; Brown, G V; Kahn, S M; Kelley, R L; Kilbourne, C A; Porter, F S; Scofield, J H

    2006-02-08

    The authors report the measurement of electron impact excitation cross sections for the strong iron L-shell 3 {yields} 2 lines of Fe XVIII through Fe XXIV at the EBIT-I electron beam ion trap using a crystal spectrometer and a 6 x 6 pixel array microcalorimeter. The cross sections were determined by direct normalization to the well established cross section of radiative electron capture through a sophisticated model analysis which results in the excitation cross section for 48 lines at multiple electron energies. They also studied the electron density dependent nature of the emission lines, which is demonstrated by the effective excitation cross section of the 3d {yields} 2p transition in Fe XXI.

  9. Fate of As, Se, and Hg in a Passive Integrated System for Treatment of Fossil Plant Wastewater

    SciTech Connect (OSTI)

    Terry Yost; Paul Pier; Gregory Brodie

    2007-12-31

    TVA is collaborating with EPRI and DOE to demonstrate a passive treatment system for removing SCR-derived ammonia and trace elements from a coal-fired power plant wastewater stream. The components of the integrated system consist of trickling filters for ammonia oxidation, reaction cells containing zero-valent iron (ZVI) for trace contaminant removal, a settling basin for storage of iron hydroxide floc, and anaerobic vertical-flow wetlands for biological denitrification. The passive integrated treatment system will treat up to 0.25 million gallons per day (gpd) of flue gas desulfurization (FGD) pond effluent, with a configuration requiring only gravity flow to obviate the need for pumps. The design of the system will enable a comparative evaluation of two parallel treatment trains, with and without the ZVI extraction trench and settling/oxidation basin components. One of the main objectives is to gain a better understanding of the chemical transformations that species of trace elements such as arsenic, selenium, and mercury undergo as they are treated in passive treatment system components with differing environmental conditions. This progress report details the design criteria for the passive integrated system for treating fossil power plant wastewater as well as performance results from the first several months of operation. Engineering work on the project has been completed, and construction took place during the summer of 2005. Monitoring of the passive treatment system was initiated in October 2005 and continued until May 18 2006. The results to date indicate that the treatment system is effective in reducing levels of nitrogen compounds and trace metals. Concentrations of both ammonia and trace metals were lower than expected in the influent FGD water, and additions to increase these concentrations will be done in the future to further test the removal efficiency of the treatment system. In May 2006, the wetland cells were drained of FGD water, refilled with less toxic ash pond water, and replanted due to low survival rates from the first planting the previous summer. The goals of the TVA-EPRI-DOE collaboration include building a better understanding of the chemical transformations that trace elements such as arsenic, selenium, and mercury undergo as they are treated in a passive treatment system, and to evaluate the performance of a large-scale replicated passive treatment system to provide additional design criteria and economic factors.

  10. Materials Data on Ag2Hg7(As2I3)2 (SG:205) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  11. Ecology Information Request HgC2H6 for 241-AW Tank Farm, 01/13/2015

    SciTech Connect (OSTI)

    Dyekman, Dale L.; Greene, Michael R.

    2015-01-15

    This information was requested by Phil Gent of Ecology on 12/18/2014 and confirmed on 01/13/2015 to Dale Dyekman.

  12. Materials Data on CoHgC4(SeN)4 (SG:82) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  13. Materials Data on Ba2Ca2Cu3HgO8 (SG:123) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    2014-11-02

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  14. Slide 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    New synthetic strategy for porous molecular materials towards gas separation Center for Gas Separations Relevant to Clean Energy Technologies Li & Zhou, Nat. Chem. 2010, 2, 893 PMOP-1 Breakthrough curve Mixture gas (CO 2 : N 2 = 10:90v%) : 10 sccm Time (min) 0 1 2 3 4 C/Co 0.0 0.2 0.4 0.6 0.8 1.0 Carbon dioxide Nitrogen Breakthrough of CO 2 -N 2 (1:9) 0 100 200 300 400 500 600 700 0 20 40 60 80 100 V ads (cm 3 /g, STP) P /mmHg N 2 H 2 O 2 Ar 0 100 200 300 400 500 600 700 0 10 20 30 40 50 60

  15. Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites

    SciTech Connect (OSTI)

    Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L.; Chavan, Sachin; Maximoff, Sergey N.; Bigi, Julian P.; Krishna, Rajamani; Peterson, Vanessa K.; Grandjean, Fernande; Long, Gary J.; Smit, Berend; Bordiga, Silvia; Brown, Craig M.; Long, Jeffrey R.

    2011-09-21

    The air-free reaction between FeCl₂ and H₄dobdc (dobdc{sup 4–} = 2,5-dioxido-1,4-benzenedicarboxylate) in a mixture of N,N-dimethylformamide (DMF) and methanol affords Fe₂(dobdc)·4DMF, a metal–organic framework adopting the MOF-74 (or CPO-27) structure type. The desolvated form of this material displays a Brunauer–Emmett–Teller (BET) surface area of 1360 m²/g and features a hexagonal array of one-dimensional channels lined with coordinatively unsaturated Fe{sup II} centers. Gas adsorption isotherms at 298 K indicate that Fe₂(dobdc) binds O₂ preferentially over N₂, with an irreversible capacity of 9.3 wt %, corresponding to the adsorption of one O₂ molecule per two iron centers. Remarkably, at 211 K, O₂ uptake is fully reversible and the capacity increases to 18.2 wt %, corresponding to the adsorption of one O₂ molecule per iron center. Mössbauer and infrared spectra are consistent with partial charge transfer from iron(II) to O₂ at low temperature and complete charge transfer to form iron(III) and O₂{sup 2–} at room temperature. The results of Rietveld analyses of powder neutron diffraction data (4 K) confirm this interpretation, revealing O₂ bound to iron in a symmetric side-on mode with d{sub O–O} = 1.25(1) Å at low temperature and in a slipped side-on mode with dO–O = 1.6(1) Å when oxidized at room temperature. Application of ideal adsorbed solution theory in simulating breakthrough curves shows Fe₂(dobdc) to be a promising material for the separation of O₂ from air at temperatures well above those currently employed in industrial settings.

  16. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trendmore » in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

  17. Synthesis ofN-(2-chloro-5-methylthiophenyl)-N'-(3-methyl-thiophenyl)-N'-[3H3]methylguanidine, l brace [3H3]CNS-5161 r brace

    SciTech Connect (OSTI)

    Gibbs, Andrew R.; Morimoto, Hiromi; VanBrocklin, Henry F.; Williams, Philip G.; Biegon, Anat

    2001-09-28

    The preparation of the title compound, [{sup 3}H{sub 3}]CNS-5161, was accomplished in three steps starting with the production of [{sup 3}H{sub 3}]iodomethane (CT{sub 3}I). The intermediate N-[{sup 3}H{sub 3}]methyl-3-(thiomethylphenyl)cyanamide was prepared in 77% yield by the addition of CT{sub 3}I to 3-(thiomethylphenyl)cyanamide, previously treated with sodium hydride. Reaction of this tritiated intermediate with 2-chloro-5-thiomethylaniline hydrochloride formed the guanidine compound [{sup 3}H{sub 3}]CNS-5161. Purification by HPLC gave the desired labeled product in an overall yield of 9% with greater than 96% radiochemical purity and a final specific activity of 66 Ci mmol{sup -1}.

  18. Structural and Mechanistic Analysis through Electronic Spectra: Aqueous Hyponitrite Radical (N2O2-) and Nitrosyl Hyponitrite Anion (N3O3-)

    SciTech Connect (OSTI)

    Valiev, Marat; Lymar, Sergei V.

    2011-11-03

    Aqueous hyponitrite radical (N{sub 2}O{sub 2}{sup -}) and nitrosyl hyponitrite anion (N{sub 3}O{sub 3}{sup -}) species are important intermediates in the reductive chemistry of NO. The structures and absorption spectra of various hydrated isomers of these compounds were investigated in this work using high-level quantum mechanical calculations combined with the explicit classical description of the aqueous environment. For N{sub 2}O{sub 2}{sup -}, comparison of the calculated spectra and energetics with the experimental data reveals that: (1) upon the one-electron oxidation of trans-hyponitrite (ON=NO{sub 2}{sup -}), the trans configuration of the resulting ON=NO{sup -} radical is preserved; (2) although cis- and trans-ON=NO{sup -} are energetically nearly equivalent, the barrier for the trans-cis isomerization is prohibitively high due to the partial double character of the NN bond; (3) the UV spectrum of ON=NO{sup -} was misinterpreted in the earlier pulse radiolysis work and its more recent revision has been justified. For the N{sub 3}O{sub 3}{sup -} ion, the symmetric isomer is the dominant observable species, and the asymmetric isomer contributes little to the experimental spectrum. Coherent analysis of the calculated and experimental data suggests a re-interpretation of the N{sub 2}O{sub 2}{sup -} + NO reaction mechanism, according to which the reaction evenly bifurcates to yield both the symmetric and asymmetric isomers of N{sub 3}O{sub 3}{sup -}. While the latter isomer rapidly decomposes to the final NO{sub 2}{sup -} + N{sub 2}O products, the former isomer is stable toward this decomposition but its formation is reversible with the homolysis equilibrium constant Khom = 2.2 - 10{sup -7} M. Collectively, these results demonstrate that advanced theoretical modeling can be of significant benefit in structural and mechanistic analysis of UV spectra.

  19. Structural and Mechanistic Analysis through Electronic Spectra: Aqueous Hyponitrite Radical (N(2)O(2)(-)) and Nitrosyl Hyponitrite Anion (N(3)O(3)(-))

    SciTech Connect (OSTI)

    Lymar S. V.; Valiev M.

    2011-11-03

    Aqueous hyponitrite radical (N{sub 2}O{sub 2}{sup -}) and nitrosyl hyponitrite anion (N{sub 3}O{sub 3}{sup -}) are important intermediates in the reductive chemistry of NO. The structures and absorption spectra of various hydrated isomers of these compounds were investigated in this work using high-level quantum mechanical calculations combined with the explicit classical description of the aqueous environment. For N{sub 2}O{sub 2}{sup -}, comparison of the calculated spectra and energetics with the experimental data reveals that (1) upon the one-electron oxidation of trans-hyponitrite (ON{double_bond}NO{sup 2-}), the trans configuration of the resulting ON{double_bond}NO{sup -} radical is preserved; (2) although cis- and trans-ON{double_bond}NO{sup -} are energetically nearly equivalent, the barrier for the trans-cis isomerization is prohibitively high because of the partial double character of the NN bond; (3) the calculations confirm that the UV spectrum of ONNO{sup -} was misinterpreted in the earlier pulse radiolysis work, and its more recent revision has been justified. For the N{sub 3}O{sub 3}{sup -} ion, the symmetric isomer the dominant observable species, and the asymmetric isomer contributes insignificantly to the experimental spectrum. Coherent analysis of the calculated and experimental data suggests a reinterpretation of the N{sub 2}O{sub 2}{sup -} + NO reaction mechanism according to which the reaction evenly bifurcates to yield both the symmetric and asymmetric isomers of N{sub 3}O{sub 3}{sup -}. While the latter isomer rapidly decomposes to the final NO{sub 2}{sup -} + N{sub 2}O products, the former isomer is stable toward this decomposition, but its formation is reversible with the homolysis equilibrium constant K{sub hom} = 2.2 x 10{sup -7} M. Collectively, these results demonstrate that advanced theoretical modeling can be of significant benefit in structural and mechanistic analysis on the basis of the electronic spectra of aqueous transients.

  20. Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

    SciTech Connect (OSTI)

    Deng, Banglin; Jiang, Gang; Zhang, Chuanyu

    2014-09-15

    In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

  1. Superposition of super-integrable pseudo-Euclidean potentials in N = 2 with a fundamental constant of motion of arbitrary order in the momenta

    SciTech Connect (OSTI)

    Campoamor-Stursberg, R.

    2014-04-15

    It is shown that for any ?,??R and k?Z, the Hamiltonian H{sub k}=p{sub 1}p{sub 2}??q{sub 2}{sup (2k+1)}q{sub 1}{sup (?2k?3)}?(?)/2 q{sub 2}{sup k}q{sub 1}{sup (?k?2)} is super-integrable, possessing fundamental constants of motion of degrees 2 and 2k + 2 in the momenta.

  2. (n,2n) and (n,3n) cross sections of neutron-induced reactions on 150Sm for En from threshold to 35 MeV

    SciTech Connect (OSTI)

    Dashdorj, D; Mitchell, G; Kawano, T; Becker, J; Wu, C; Devlin, M; Fotiades, N; Nelson, R; Kunieda, S

    2009-03-16

    Cross-section measurements were made of prompt discrete {gamma}-ray production as a function of incident neutron energy (E{sub n} = 1 to 35 MeV) on a {sup 150}Sm sample fo 1550 mg/cm{sup 2} of Sm{sub 2}O{sub 3} enriched to 95.6% in {sup 150}Sm. Results are compared with enhanced Hauser-Feshbach model calculations including the pre-equilibrium reactions. Energetic neutrons were delivered by the Los Alamos Neutron Science Center facility. The prompt-reaction {gamma} rays were detected with the Compton-suppressed Germanium Array for Neutron Induced Excitations (GEANIE). Incident neutron energies were determined by the time-of-flight technique. Excitation functions for thirteen individual {gamma}-rays up to E{sub x} = 0.8 MeV in {sup 149}Sm and one {gamma}-ray transition between the first excited and ground state in {sup 148}Sm were measured. Partial {gamma}-ray cross sections were calculated using GNASH, an enhanced Hauser-Feshbach statistical nuclear reaction model code, and compared with the experimental results. The particle transmission coefficients were calculated with new systematic 'global' optical model potential parameters. The coupled-channel optical model based on the soft rotor model was employed to calculate the particle transmission coefficients. The pre-equilibrium part of the spin distribution in {sup 150}Sm was calculated using the quantum mechanical theory of Feshbach, Kerman, and Koonin (FKK) and incorporated into the GNASH reaction model code. the partial cross sections for discrete {gamma}-ray cascade paths leading to the ground state in {sup 149}Sm and {sup 148}Sm have been summed (without double counting) to estimate lower limits for reaction cross sections. These lower limits are combined with Hauser-Feshbach model calculations to deduce the reaction channel cross sections. These reaction channel cross sections agree with previously measured experimental and ENDF/B-VII evaluations.

  3. quality guidelines | netl.doe.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    levels are provided for limitations of carbon steel pipelines, enhanced oil recovery (EOR), saline reservoir sequestration, and cosequestration of CO2 and H2S in saline...

  4. Compound and Elemental Analysis | Open Energy Information

    Open Energy Info (EERE)

    gases usually include: carbon dioxide (CO2) hydrogen sulfide (H2S) ammonia (NH4) methane (CH4) Related Techniques Lab Analysis Techniques Fluid Lab Analysis Compound and...

  5. Gas Cleanup Strategies in Europe

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    of H 2 S & COS - In all countries: TetraHydroTyofene (THT) added as odorant * South Germany and Italy add mercaptans (Tertiarybutylmercaptan) * Different gas grids - Every ...

  6. Selective Catalaytic Oxidation of Hydrogen Sulfide to Elemental...

    Office of Scientific and Technical Information (OSTI)

    Selective Catalytic Oxidation of Hydrogen Sulfide to Elemental Sulfur from Coal-Derived ... catalysts, are readily poisoned by hydrogen sulfide (H 2 S), a sulfur contaminant, ...

  7. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... biological sciences (1) climate change (1) coal, lignite, and peat (1) coatings (1) ... membranes to H2S, a common contaminant in coal gasification streams, can cause membrane ...

  8. Biogas Technologies and Integration with Fuel Cells

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Sewage sludge Municipal MSW Wet biowaste Dry biowaste Food waste Packaged food waste ... H2S 1.49 Membrane CO2,H2O 2.13 Water Scrubber H2S,CO2 0.38 PSA CO2 2.53 Activated ...

  9. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

    SciTech Connect (OSTI)

    Vazquez-Mayagoitia, Alvaro; Sherrill, David; Apra, Edoardo; Sumpter, Bobby G

    2010-01-01

    A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional (B97-D) with a semiempirical correction for van der Waals interactions have been applied to study the potential energy curves along the dissociation coordinates of weakly bound pairs of molecules governed by London dispersion and induced dipole forces. Molecules treated in this work were the parallel sandwich, T-shaped, and parallel-displaced benzene dimer, (C6H6)2; hydrogen sulfide and benzene, H2S C6H6; methane and benzene, CH4 C6H6; the methane dimer, (CH4)2; and the pyridine dimer, (C5H5N)2. We compared the potential energy curves of these functionals with previously published benchmarks at the coupled cluster singles, doubles, and perturbative triplets [CCSD(T)] complete-basis-set limit. Both functionals, XYG3 and B97-D, exhibited very good performance, reproducing accurate energies for equilibrium distances and a smooth behavior along the dissociation coordinate. Overall, we found an agreement within a few tenths of one kcal mol-1 with the CCSD(T) results across the potential energy curves.

  10. Corrosion behavior of an HVOF-sprayed Fe3Al coating in a high-temperature oxidizing/sulfidizing environment

    SciTech Connect (OSTI)

    Covino, Bernard S., Jr.; Bullard, Sophie J.; Cramer, Stephen D.; Holcomb, Gordon R.; Ziomek-Moroz, Margaret; Shrestha, S.; Harvey, D.

    2005-01-01

    An iron aluminide (Fe3Al) intermetallic coating was deposited onto a F22 (2.25Cr-1Mo) steel substrate using a JP-5000 high velocity oxy-fuel (HVOF) thermal spray system. The as-sprayed coating was examined by electron microscopy and X-ray diffraction and was characterized in terms of oxidation and adhesion. Fe3Al-coated steel specimens were exposed to a mixed oxidizing/sulfidizing environment at 500, 600, 700, and 800DGC for approximately seven days. The gaseous environment consisted of N2-10%CO-5%CO2-2%H2O-0.12%H2S (by volume). All specimens gained mass after exposure to the environment and the mass gains were found to be inversely proportional to temperature increases. Representative specimens exposed at each temperature were cross-sectioned and subjected to examination under a scanning electron microscope (SEM) and X-ray mapping. Results are presented in terms of corrosion weight gain and corrosion product formation. The purpose of the research presented here was to evaluate the effectiveness of an HVOF-sprayed Fe3Al coating in protecting a steel substrate exposed to a fossil energy environment.

  11. Identification and Selection of Major Carbon Dioxide Stream Compositions

    SciTech Connect (OSTI)

    Last, George V.; Schmick, Mary T.

    2011-06-30

    A critical component in the assessment of long-term risk from geologic sequestration of CO2 is the ability to predict mineralogical and geochemical changes within storage reservoirs due to rock-brine-CO2 reactions. Impurities and/or other constituents selected for co-sequestration can affect both the chemical and physical (e.g. density, viscosity, interfacial tension) behavior of CO2 in the deep subsurface. These impurities and concentrations are a function of both the industrial source(s) of the CO2, as well as the carbon capture technology used to extract the CO2 and produce a concentrated stream for geologic sequestration. This report summarizes the relative concentrations of CO2 and other constituents in exhaust gases from major non-energy related industrial sources of CO2. Assuming that carbon-capture technology would remove most of the incondensable gases N2, O2, and Ar, leaving SO2 and NOx as the main impurities, we selected four test fluid compositions for use in geochemical experiments. These included: 1) a pure CO2 stream representative of food grade CO2 used in most enhanced oil recovery projects: 2) a test fluid composition containing low concentrations (0.5 mole %) SO2 and NOx (representative of that generated from cement production), 3) a test fluid composition with higher concentrations (2.5 mole %) of SO2, and 4) and test fluid composition containing 3 mole % H2S.

  12. Transient studies of an Integrated Gasification Combined Cycle (IGCC) plant with CO2 capture

    SciTech Connect (OSTI)

    Bhattacharyya, D.; Turton, R.; Zitney, S.

    2010-01-01

    Next-generation coal-fired power plants need to consider the option for CO2 capture as stringent governmental mandates are expected to be issued in near future. Integrated gasification combined cycle (IGCC) plants are more efficient than the conventional coal combustion processes when the option for CO2 capture is considered. However, no IGCC plant with CO2 capture currently exists in the world. Therefore, it is important to consider the operability and controllability issues of such a plant before it is commercially built. To facilitate this objective, a detailed plant-wide dynamic simulation of an IGCC plant with 90% CO2 capture has been developed in Aspen Plus Dynamics{reg_sign}. The plant considers a General Electric Energy (GEE)-type downflow radiant-only gasifier followed by a quench section. A two-stage water gas shift (WGS) reaction is considered for conversion of CO to CO2. A two-stage acid gas removal (AGR) process based on a physical solvent is simulated for selective capture of H2S and CO2. Compression of the captured CO2 for sequestration, an oxy-Claus process for removal of H2S and NH3, black water treatment, and the sour water treatment are also modeled. The tail gas from the Claus unit is recycled to the SELEXOL unit. The clean syngas from the AGR process is sent to a gas turbine followed by a heat recovery steam generator. This turbine is modeled as per published data in the literature. Diluent N2 is used from the elevated-pressure ASU for reducing the NOx formation. The heat recovery steam generator (HRSG) is modeled by considering generation of high-pressure, intermediate-pressure, and low-pressure steam. All of the vessels, reactors, heat exchangers, and the columns have been sized. The basic IGCC process control structure has been synthesized by standard guidelines and existing practices. The steady state results are validated with data from a commercial gasifier. In the future grid-connected system, the plant should satisfy the environmental

  13. Development of an Integrated Multi-Contaminant Removal Process Applied to Warm Syngas Cleanup for Coal-Based Advanced Gasification Systems

    SciTech Connect (OSTI)

    Howard Meyer

    2010-11-30

    This project met the objective to further the development of an integrated multi-contaminant removal process in which H2S, NH3, HCl and heavy metals including Hg, As, Se and Cd present in the coal-derived syngas can be removed to specified levels in a single/integrated process step. The process supports the mission and goals of the Department of Energy’s Gasification Technologies Program, namely to enhance the performance of gasification systems, thus enabling U.S. industry to improve the competitiveness of gasification-based processes. The gasification program will reduce equipment costs, improve process environmental performance, and increase process reliability and flexibility. Two sulfur conversion concepts were tested in the laboratory under this project, i.e., the solventbased, high-pressure University of California Sulfur Recovery Process – High Pressure (UCSRP-HP) and the catalytic-based, direct oxidation (DO) section of the CrystaSulf-DO process. Each process required a polishing unit to meet the ultra-clean sulfur content goals of <50 ppbv (parts per billion by volume) as may be necessary for fuel cells or chemical production applications. UCSRP-HP was also tested for the removal of trace, non-sulfur contaminants, including ammonia, hydrogen chloride, and heavy metals. A bench-scale unit was commissioned and limited testing was performed with simulated syngas. Aspen-Plus®-based computer simulation models were prepared and the economics of the UCSRP-HP and CrystaSulf-DO processes were evaluated for a nominal 500 MWe, coal-based, IGCC power plant with carbon capture. This report covers the progress on the UCSRP-HP technology development and the CrystaSulf-DO technology.

  14. Interfacial Reduction-Oxidation Mechanisms Governing Fate and Transport of Contaminants in the Vadose Zone

    SciTech Connect (OSTI)

    Baolin Deng; Edward Thornton; Kirk Cantrell; Khris Olsen; James Amonette

    2004-01-11

    Immobilization of toxic and radioactive metals in the vadose zone by In Situ Gaseous Reduction (ISGR) using hydrogen sulfide (H2S) is a promising technology for soil remediation. Earlier laboratory and field studies have shown that Cr(VI) can be effectively immobilized by treatment with dilute gaseous H2S. The objective of this project is to characterize the interactions among H2S, the metal contaminants, and soil components. Understanding these interactions is needed to assess the long-term effectiveness of the technology and to optimize the remediation system.

  15. Critical interpretation of CH and OH stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 25) using self-consistent-charge density functional tight-binding molecular dynamics simulations

    SciTech Connect (OSTI)

    Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.

    2014-09-07

    Vibrational infrared (IR) spectra of gas-phase OH???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the CH stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the CH stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} CH stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

  16. Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2 – 28 Clusters

    SciTech Connect (OSTI)

    Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Mark A.; Odbadrakh, Tuguldur T.; Jordan, Kenneth D.; Kathmann, Shawn M.; Xantheas, Sotiris S.

    2015-07-09

    In this Article, we review the role of gas-phase, size-selected protonated water clusters, H+(H2O)n, in the analysis of the microscopic mechanics responsible for the behavior of the excess proton in bulk water. We extend upon previous studies of the smaller, two-dimensional sheet-like structures to larger (n≥10) assemblies with three-dimensional cage morphologies which better mimic the bulk environment. Indeed, clusters in which a complete second solvation shell forms around a surface-embedded hydronium ion yield vibrational spectra where the signatures of the proton defect display strikingly similar positions and breadth to those observed in dilute acids. We investigate effects of the local structure and intermolecular interactions on the large red shifts observed in the proton vibrational signature upon cluster growth using various theoretical methods. We show that, in addition to sizeable anharmonic couplings, the position of the excess proton vibration can be traced to large increases in the electric field exerted on the embedded hydronium ion upon formation of the first and second solvation shells. MAJ acknowledges support from the U.S. Department of Energy under Grant No. DE-FG02- 06ER15800 as well as the facilities and staff of the Yale University Faculty of Arts and Sciences High Performance Computing Center, and by the National Science Foundation under Grant No. CNS 08-21132 that partially funded acquisition of the facilities. SMK and SSX acknowledge support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

  17. Measurement of charged-particle spectra in Pb+Pb collisions at s N N = 2.76 $$ \\sqrt{s_{\\mathrm{NN}}}=2.76 $$ TeV with the ATLAS detector at the LHC

    SciTech Connect (OSTI)

    Aad, G.; Abbott, B.; Abdallah, J.; Abdel Khalek, S.; Abdinov, O.; Aben, R.; Abi, B.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Agatonovic-Jovin, T.; Aguilar-Saavedra, J. A.; Agustoni, M.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimoto, G.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexandre, G.; Alexopoulos, T.; Alhroob, M.; Alimonti, G.; Alio, L.; Alison, J.; Allbrooke, B. M. M.; Allison, L. J.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Altheimer, A.; Alvarez Gonzalez, B.; Alviggi, M. G.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amram, N.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Anduaga, X. S.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arduh, F. A.; Arguin, J-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnal, V.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Auerbach, B.; Augsten, K.; Aurousseau, M.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baak, M. A.; Baas, A. E.; Bacci, C.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Bain, T.; Baines, J. T.; Baker, O. K.; Balek, P.; Balestri, T.; Balli, F.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Bansil, H. S.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Bassalat, A.; Basye, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, S.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, J. K.; Belanger-Champagne, C.; Bell, P. J.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Benary, O.; Benchekroun, D.; Bender, M.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez Garcia, J. A.; Benjamin, D. P.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Beringer, J.; Bernard, C.; Bernard, N. R.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertsche, C.; Bertsche, D.; Besana, M. I.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bevan, A. J.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Bieniek, S. P.; Biglietti, M.; Bilbao De Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J. -B.; Blanco, J. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boddy, C. R.; Boehler, M.; Bogaerts, J. A.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bold, T.; Boldea, V.; Boldyrev, A. S.; Bomben, M.; Bona, M.; Boonekamp, M.; Borisov, A.; Borissov, G.; Borroni, S.; Bortfeldt, J.; Bortolotto, V.; Bos, K.; Boscherini, D.; Bosman, M.; Boudreau, J.; Bouffard, J.; Bouhova-Thacker, E. V.; Boumediene, D.; Bourdarios, C.; Bousson, N.; Boutouil, S.; Boveia, A.; Boyd, J.; Boyko, I. R.; Bozic, I.; Bracinik, J.; Brandt, A.; Brandt, G.; Brandt, O.; Bratzler, U.; Brau, B.; Brau, J. E.; Braun, H. M.; Brazzale, S. F.; Brendlinger, K.; Brennan, A. J.; Brenner, L.; Brenner, R.; Bressler, S.; Bristow, K.; Bristow, T. M.; Britton, D.; Britzger, D.; Brochu, F. M.; Brock, I.; Brock, R.; Bronner, J.; Brooijmans, G.; Brooks, T.; Brooks, W. K.; Brosamer, J.; Brost, E.; Brown, J.; Bruckman de Renstrom, P. A.; Bruncko, D.; Bruneliere, R.; Bruni, A.; Bruni, G.; Bruschi, M.; Bryngemark, L.; Buanes, T.; Buat, Q.; Bucci, F.; Buchholz, P.; Buckley, A. G.; Buda, S. I.; Budagov, I. A.; Buehrer, F.; Bugge, L.; Bugge, M. K.; Bulekov, O.; Burckhart, H.; Burdin, S.; Burghgrave, B.; Burke, S.; Burmeister, I.; Busato, E.; Büscher, D.; Büscher, V.; Bussey, P.; Buszello, C. P.; Butler, J. M.; Butt, A. I.; Buttar, C. M.; Butterworth, J. M.; Butti, P.; Buttinger, W.; Buzatu, A.; Cabrera Urbán, S.; Caforio, D.; Cakir, O.; Calafiura, P.; Calandri, A.; Calderini, G.; Calfayan, P.; Caloba, L. P.; Calvet, D.; Calvet, S.; Camacho Toro, R.; Camarda, S.; Cameron, D.; Caminada, L. M.; Caminal Armadans, R.; Campana, S.; Campanelli, M.; Campoverde, A.; Canale, V.; Canepa, A.; Cano Bret, M.; Cantero, J.; Cantrill, R.; Cao, T.; Capeans Garrido, M. D. M.; Caprini, I.; Caprini, M.; Capua, M.; Caputo, R.; Cardarelli, R.; Carli, T.; Carlino, G.; Carminati, L.; Caron, S.; Carquin, E.; Carrillo-Montoya, G. D.; Carter, J. R.; Carvalho, J.; Casadei, D.; Casado, M. P.; Casolino, M.; Castaneda-Miranda, E.; Castelli, A.; Castillo Gimenez, V.; Castro, N. F.; Catastini, P.; Catinaccio, A.; Catmore, J. R.; Cattai, A.; Cattani, G.; Caudron, J.; Cavaliere, V.; Cavalli, D.; Cavalli-Sforza, M.; Cavasinni, V.; Ceradini, F.; Cerio, B. C.; Cerny, K.; Cerqueira, A. S.; Cerri, A.; Cerrito, L.; Cerutti, F.; Cerv, M.; Cervelli, A.; Cetin, S. A.; Chafaq, A.; Chakraborty, D.; Chalupkova, I.; Chang, P.; Chapleau, B.; Chapman, J. D.; Charfeddine, D.; Charlton, D. G.; Chau, C. C.; Chavez Barajas, C. A.; Cheatham, S.; Chegwidden, A.; Chekanov, S.; Chekulaev, S. V.; Chelkov, G. A.; Chelstowska, M. A.; Chen, C.; Chen, H.; Chen, K.; Chen, L.; Chen, S.; Chen, X.; Chen, Y.; Cheng, H. C.; Cheng, Y.; Cheplakov, A.; Cheremushkina, E.; Cherkaoui El Moursli, R.; Chernyatin, V.; Cheu, E.; Chevalier, L.; Chiarella, V.; Childers, J. T.; Chilingarov, A.; Chiodini, G.; Chisholm, A. S.; Chislett, R. T.; Chitan, A.; Chizhov, M. V.; Choi, K.; Chouridou, S.; Chow, B. K. B.; Chromek-Burckhart, D.; Chu, M. L.; Chudoba, J.; Chwastowski, J. J.; Chytka, L.; Ciapetti, G.; Ciftci, A. K.; Cinca, D.; Cindro, V.; Ciocio, A.; Citron, Z. H.; Ciubancan, M.; Clark, A.; Clark, P. J.; Clarke, R. N.; Cleland, W.; Clement, C.; Coadou, Y.; Cobal, M.; Coccaro, A.; Cochran, J.; Coffey, L.; Cogan, J. G.; Cole, B.; Cole, S.; Colijn, A. P.; Collot, J.; Colombo, T.; Compostella, G.; Conde Muiño, P.; Coniavitis, E.; Connell, S. H.; Connelly, I. A.; Consonni, S. M.; Consorti, V.; Constantinescu, S.; Conta, C.; Conti, G.; Conventi, F.; Cooke, M.; Cooper, B. D.; Cooper-Sarkar, A. M.; Copic, K.; Cornelissen, T.; Corradi, M.; Corriveau, F.; Corso-Radu, A.; Cortes-Gonzalez, A.; Cortiana, G.; Costa, G.; Costa, M. J.; Costanzo, D.; Côté, D.; Cottin, G.; Cowan, G.; Cox, B. E.; Cranmer, K.; Cree, G.; Crépé-Renaudin, S.; Crescioli, F.; Cribbs, W. A.; Crispin Ortuzar, M.; Cristinziani, M.; Croft, V.; Crosetti, G.; Cuhadar Donszelmann, T.; Cummings, J.; Curatolo, M.; Cuthbert, C.; Czirr, H.; Czodrowski, P.; D’Auria, S.; D’Onofrio, M.; Da Cunha Sargedas De Sousa, M. J.; Da Via, C.; Dabrowski, W.; Dafinca, A.; Dai, T.; Dale, O.; Dallaire, F.; Dallapiccola, C.; Dam, M.; Dandoy, J. R.; Daniells, A. C.; Danninger, M.; Dano Hoffmann, M.; Dao, V.; Darbo, G.; Darmora, S.; Dassoulas, J.; Dattagupta, A.; Davey, W.; David, C.; Davidek, T.; Davies, E.; Davies, M.; Davignon, O.; Davison, P.; Davygora, Y.; Dawe, E.; Dawson, I.; Daya-Ishmukhametova, R. K.; De, K.; de Asmundis, R.; De Castro, S.; De Cecco, S.; De Groot, N.; de Jong, P.; De la Torre, H.; De Lorenzi, F.; De Nooij, L.; De Pedis, D.; De Salvo, A.; De Sanctis, U.; De Santo, A.; De Vivie De Regie, J. B.; Dearnaley, W. J.; Debbe, R.; Debenedetti, C.; Dedovich, D. V.; Deigaard, I.; Del Peso, J.; Del Prete, T.; Delgove, D.; Deliot, F.; Delitzsch, C. M.; Deliyergiyev, M.; Dell’Acqua, A.; Dell’Asta, L.; Dell’Orso, M.; Della Pietra, M.; della Volpe, D.; Delmastro, M.; Delsart, P. A.; Deluca, C.; DeMarco, D. A.; Demers, S.; Demichev, M.; Demilly, A.; Denisov, S. P.; Derendarz, D.; Derkaoui, J. E.; Derue, F.; Dervan, P.; Desch, K.; Deterre, C.; Deviveiros, P. O.; Dewhurst, A.; Dhaliwal, S.; Di Ciaccio, A.; Di Ciaccio, L.; Di Domenico, A.; Di Donato, C.; Di Girolamo, A.; Di Girolamo, B.; Di Mattia, A.; Di Micco, B.; Di Nardo, R.; Di Simone, A.; Di Sipio, R.; Di Valentino, D.; Diaconu, C.; Diamond, M.; Dias, F. A.; Diaz, M. A.; Diehl, E. B.; Dietrich, J.; Dietzsch, T. A.; Diglio, S.; Dimitrievska, A.; Dingfelder, J.; Dita, P.; Dita, S.; Dittus, F.; Djama, F.; Djobava, T.; Djuvsland, J. I.; do Vale, M. A. B.; Dobos, D.; Dobre, M.; Doglioni, C.; Doherty, T.; Dohmae, T.; Dolejsi, J.; Dolezal, Z.; Dolgoshein, B. A.; Donadelli, M.; Donati, S.; Dondero, P.; Donini, J.; Dopke, J.; Doria, A.; Dova, M. T.; Doyle, A. T.; Dris, M.; Dubreuil, E.; Duchovni, E.; Duckeck, G.; Ducu, O. A.; Duda, D.; Dudarev, A.; Duflot, L.; Duguid, L.; Dührssen, M.; Dunford, M.; Duran Yildiz, H.; Düren, M.; Durglishvili, A.; Duschinger, D.; Dwuznik, M.; Dyndal, M.; Ecker, K. M.; Edson, W.; Edwards, N. C.; Ehrenfeld, W.; Eifert, T.; Eigen, G.; Einsweiler, K.; Ekelof, T.; El Kacimi, M.; Ellert, M.; Elles, S.; Ellinghaus, F.; Elliot, A. A.; Ellis, N.; Elmsheuser, J.; Elsing, M.; Emeliyanov, D.; Enari, Y.; Endner, O. C.; Endo, M.; Erdmann, J.; Ereditato, A.; Eriksson, D.; Ernis, G.; Ernst, J.; Ernst, M.; Errede, S.; Ertel, E.; Escalier, M.; Esch, H.; Escobar, C.; Esposito, B.; Etienvre, A. I.; Etzion, E.; Evans, H.; Ezhilov, A.; Fabbri, L.; Facini, G.; Fakhrutdinov, R. M.; Falciano, S.; Falla, R. J.; Faltova, J.; Fang, Y.; Fanti, M.; Farbin, A.; Farilla, A.; Farooque, T.; Farrell, S.; Farrington, S. M.; Farthouat, P.; Fassi, F.; Fassnacht, P.; Fassouliotis, D.; Favareto, A.; Fayard, L.; Federic, P.; Fedin, O. L.; Fedorko, W.; Feigl, S.; Feligioni, L.; Feng, C.; Feng, E. J.; Feng, H.; Fenyuk, A. B.; Fernandez Martinez, P.; Fernandez Perez, S.; Ferrag, S.; Ferrando, J.; Ferrari, A.; Ferrari, P.; Ferrari, R.; Ferreira de Lima, D. 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R.; Godlewski, J.; Goldfarb, S.; Golling, T.; Golubkov, D.; Gomes, A.; Gonçalo, R.; Goncalves Pinto Firmino Da Costa, J.; Gonella, L.; González de la Hoz, S.; Gonzalez Parra, G.; Gonzalez-Sevilla, S.; Goossens, L.; Gorbounov, P. A.; Gordon, H. A.; Gorelov, I.; Gorini, B.; Gorini, E.; Gorišek, A.; Gornicki, E.; Goshaw, A. T.; Gössling, C.; Gostkin, M. I.; Gouighri, M.; Goujdami, D.; Goussiou, A. G.; Grabas, H. M. X.; Graber, L.; Grabowska-Bold, I.; Grafström, P.; Grahn, K-J.; Gramling, J.; Gramstad, E.; Grancagnolo, S.; Grassi, V.; Gratchev, V.; Gray, H. M.; Graziani, E.; Greenwood, Z. D.; Gregersen, K.; Gregor, I. M.; Grenier, P.; Griffiths, J.; Grillo, A. A.; Grimm, K.; Grinstein, S.; Gris, Ph.; Grivaz, J. -F.; Grohs, J. P.; Grohsjean, A.; Gross, E.; Grosse-Knetter, J.; Grossi, G. C.; Grout, Z. J.; Guan, L.; Guenther, J.; Guescini, F.; Guest, D.; Gueta, O.; Guido, E.; Guillemin, T.; Guindon, S.; Gul, U.; Gumpert, C.; Guo, J.; Gupta, S.; Gutierrez, P.; Gutierrez Ortiz, N. 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A.; Scheirich, D.; Schernau, M.; Schiavi, C.; Schillo, C.; Schioppa, M.; Schlenker, S.; Schmidt, E.; Schmieden, K.; Schmitt, C.; Schmitt, S.; Schmitt, S.; Schneider, B.; Schnellbach, Y. J.; Schnoor, U.; Schoeffel, L.; Schoening, A.; Schoenrock, B. D.; Schorlemmer, A. L. S.; Schott, M.; Schouten, D.; Schovancova, J.; Schramm, S.; Schreyer, M.; Schroeder, C.; Schuh, N.; Schultens, M. J.; Schultz-Coulon, H. -C.; Schulz, H.; Schumacher, M.; Schumm, B. A.; Schune, Ph.; Schwanenberger, C.; Schwartzman, A.; Schwarz, T. A.; Schwegler, Ph.; Schwemling, Ph.; Schwienhorst, R.; Schwindling, J.; Schwindt, T.; Schwoerer, M.; Sciacca, F. G.; Scifo, E.; Sciolla, G.; Scuri, F.; Scutti, F.; Searcy, J.; Sedov, G.; Sedykh, E.; Seema, P.; Seidel, S. C.; Seiden, A.; Seifert, F.; Seixas, J. M.; Sekhniaidze, G.; Sekula, S. J.; Selbach, K. E.; Seliverstov, D. M.; Semprini-Cesari, N.; Serfon, C.; Serin, L.; Serkin, L.; Serre, T.; Seuster, R.; Severini, H.; Sfiligoj, T.; Sforza, F.; Sfyrla, A.; Shabalina, E.; Shamim, M.; Shan, L. Y.; Shang, R.; Shank, J. T.; Shapiro, M.; Shatalov, P. B.; Shaw, K.; Shcherbakova, A.; Shehu, C. Y.; Sherwood, P.; Shi, L.; Shimizu, S.; Shimmin, C. O.; Shimojima, M.; Shiyakova, M.; Shmeleva, A.; Shoaleh Saadi, D.; Shochet, M. J.; Shojaii, S.; Shrestha, S.; Shulga, E.; Shupe, M. A.; Shushkevich, S.; Sicho, P.; Sidiropoulou, O.; Sidorov, D.; Sidoti, A.; Siegert, F.; Sijacki, Dj.; Silva, J.; Silver, Y.; Silverstein, D.; Silverstein, S. B.; Simak, V.; Simard, O.; Simic, Lj.; Simion, S.; Simioni, E.; Simmons, B.; Simon, D.; Simoniello, R.; Sinervo, P.; Sinev, N. B.; Siragusa, G.; Sircar, A.; Sisakyan, A. N.; Sivoklokov, S. Yu.; Sjölin, J.; Sjursen, T. B.; Skinner, M. B.; Skottowe, H. P.; Skubic, P.; Slater, M.; Slavicek, T.; Slawinska, M.; Sliwa, K.; Smakhtin, V.; Smart, B. H.; Smestad, L.; Smirnov, S. Yu.; Smirnov, Y.; Smirnova, L. N.; Smirnova, O.; Smith, K. M.; Smith, M. N. K.; Smizanska, M.; Smolek, K.; Snesarev, A. A.; Snidero, G.; Snyder, S.; Sobie, R.; Socher, F.; Soffer, A.; Soh, D. A.; Solans, C. A.; Solar, M.; Solc, J.; Soldatov, E. Yu.; Soldevila, U.; Solodkov, A. A.; Soloshenko, A.; Solovyanov, O. V.; Solovyev, V.; Sommer, P.; Song, H. Y.; Soni, N.; Sood, A.; Sopczak, A.; Sopko, B.; Sopko, V.; Sorin, V.; Sosa, D.; Sosebee, M.; Sotiropoulou, C. L.; Soualah, R.; Soueid, P.; Soukharev, A. M.; South, D.; Spagnolo, S.; Spanò, F.; Spearman, W. R.; Spettel, F.; Spighi, R.; Spigo, G.; Spiller, L. A.; Spousta, M.; Spreitzer, T.; St. Denis, R. D.; Staerz, S.; Stahlman, J.; Stamen, R.; Stamm, S.; Stanecka, E.; Stanescu, C.; Stanescu-Bellu, M.; Stanitzki, M. M.; Stapnes, S.; Starchenko, E. A.; Stark, J.; Staroba, P.; Starovoitov, P.; Staszewski, R.; Stavina, P.; Steinberg, P.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stern, S.; Stewart, G. A.; Stillings, J. A.; Stockton, M. C.; Stoebe, M.; Stoicea, G.; Stolte, P.; Stonjek, S.; Stradling, A. R.; Straessner, A.; Stramaglia, M. E.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Stroynowski, R.; Strubig, A.; Stucci, S. A.; Stugu, B.; Styles, N. A.; Su, D.; Su, J.; Subramaniam, R.; Succurro, A.; Sugaya, Y.; Suhr, C.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, S.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Susinno, G.; Sutton, M. R.; Suzuki, Y.; Svatos, M.; Swedish, S.; Swiatlowski, M.; Sykora, I.; Sykora, T.; Ta, D.; Taccini, C.; Tackmann, K.; Taenzer, J.; Taffard, A.; Tafirout, R.; Taiblum, N.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Takubo, Y.; Talby, M.; Talyshev, A. A.; Tam, J. Y. C.; Tan, K. G.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tanaka, S.; Tanasijczuk, A. J.; Tannenwald, B. B.; Tannoury, N.; Tapprogge, S.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tashiro, T.; Tassi, E.; Tavares Delgado, A.; Tayalati, Y.; Taylor, F. E.; Taylor, G. N.; Taylor, W.; Teischinger, F. A.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Ten Kate, H.; Teng, P. K.; Teoh, J. J.; Tepel, F.; Terada, S.; Terashi, K.; Terron, J.; Terzo, S.; Testa, M.; Teuscher, R. J.; Therhaag, J.; Theveneaux-Pelzer, T.; Thomas, J. P.; Thomas-Wilsker, J.; Thompson, E. N.; Thompson, P. D.; Thompson, R. J.; Thompson, A. S.; Thomsen, L. A.; Thomson, E.; Thomson, M.; Thong, W. M.; Thun, R. P.; Tian, F.; Tibbetts, M. J.; Ticse Torres, R. E.; Tikhomirov, V. O.; Tikhonov, Yu. A.; Timoshenko, S.; Tiouchichine, E.; Tipton, P.; Tisserant, S.; Todorov, T.; Todorova-Nova, S.; Tojo, J.; Tokár, S.; Tokushuku, K.; Tollefson, K.; Tolley, E.; Tomlinson, L.; Tomoto, M.; Tompkins, L.; Toms, K.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Tran, H. L.; Trefzger, T.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Tripiana, M. F.; Trischuk, W.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trovatelli, M.; True, P.; Trzebinski, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C-L.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsirintanis, N.; Tsiskaridze, S.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsuno, S.; Tsybychev, D.; Tudorache, A.; Tudorache, V.; Tuna, A. N.; Tupputi, S. A.; Turchikhin, S.; Turecek, D.; Turra, R.; Turvey, A. J.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Ueda, I.; Ueno, R.; Ughetto, M.; Ugland, M.; Uhlenbrock, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Ungaro, F. C.; Unno, Y.; Unverdorben, C.; Urban, J.; Urquijo, P.; Urrejola, P.; Usai, G.; Usanova, A.; Vacavant, L.; Vacek, V.; Vachon, B.; Valencic, N.; Valentinetti, S.; Valero, A.; Valery, L.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Geer, R.; van der Graaf, H.; Van Der Leeuw, R.; van Eldik, N.; van Gemmeren, P.; Van Nieuwkoop, J.; van Vulpen, I.; van Woerden, M. C.; Vanadia, M.; Vandelli, W.; Vanguri, R.; Vaniachine, A.; Vannucci, F.; Vardanyan, G.; Vari, R.; Varnes, E. W.; Varol, T.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vazeille, F.; Vazquez Schroeder, T.; Veatch, J.; Veloso, F.; Velz, T.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Venturini, A.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Viazlo, O.; Vichou, I.; Vickey, T.; Vickey Boeriu, O. E.; Viehhauser, G. H. A.; Viel, S.; Vigne, R.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinogradov, V. B.; Virzi, J.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vladoiu, D.; Vlasak, M.; Vogel, M.; Vokac, P.; Volpi, G.; Volpi, M.; von der Schmitt, H.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobev, K.; Vos, M.; Voss, R.; Vossebeld, J. H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vuillermet, R.; Vukotic, I.; Vykydal, Z.; Wagner, P.; Wagner, W.; Wahlberg, H.; Wahrmund, S.; Wakabayashi, J.; Walder, J.; Walker, R.; Walkowiak, W.; Wang, C.; Wang, F.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, K.; Wang, R.; Wang, S. M.; Wang, T.; Wang, X.; Wanotayaroj, C.; Warburton, A.; Ward, C. P.; Wardrope, D. R.; Warsinsky, M.; Washbrook, A.; Wasicki, C.; Watkins, P. M.; Watson, A. T.; Watson, I. J.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, B. M.; Webb, S.; Weber, M. S.; Weber, S. W.; Webster, J. S.; Weidberg, A. R.; Weinert, B.; Weingarten, J.; Weiser, C.; Weits, H.; Wells, P. S.; Wenaus, T.; Wendland, D.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Wessels, M.; Wetter, J.; Whalen, K.; Wharton, A. M.; White, A.; White, M. J.; White, R.; White, S.; Whiteson, D.; Wicke, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik-Fuchs, L. A. M.; Wildauer, A.; Wilkens, H. G.; Williams, H. H.; Williams, S.; Willis, C.; Willocq, S.; Wilson, A.; Wilson, J. A.; Wingerter-Seez, I.; Winklmeier, F.; Winter, B. T.; Wittgen, M.; Wittkowski, J.; Wollstadt, S. J.; Wolter, M. W.; Wolters, H.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wozniak, K. W.; Wu, M.; Wu, M.; Wu, S. L.; Wu, X.; Wu, Y.; Wyatt, T. R.; Wynne, B. M.; Xella, S.; Xu, D.; Xu, L.; Yabsley, B.; Yacoob, S.; Yakabe, R.; Yamada, M.; Yamaguchi, Y.; Yamamoto, A.; Yamamoto, S.; Yamanaka, T.; Yamauchi, K.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, H.; Yang, Y.; Yanush, S.; Yao, L.; Yao, W-M.; Yasu, Y.; Yatsenko, E.; Yau Wong, K. H.; Ye, J.; Ye, S.; Yeletskikh, I.; Yen, A. L.; Yildirim, E.; Yorita, K.; Yoshida, R.; Yoshihara, K.; Young, C.; Young, C. J. S.; Youssef, S.; Yu, D. R.; Yu, J.; Yu, J. M.; Yu, J.; Yuan, L.; Yurkewicz, A.; Yusuff, I.; Zabinski, B.; Zaidan, R.; Zaitsev, A. M.; Zaman, A.; Zambito, S.; Zanello, L.; Zanzi, D.; Zeitnitz, C.; Zeman, M.; Zemla, A.; Zengel, K.; Zenin, O.; Ženiš, T.; Zerwas, D.; Zhang, D.; Zhang, F.; Zhang, J.; Zhang, L.; Zhang, R.; Zhang, X.; Zhang, Z.; Zhao, X.; Zhao, Y.; Zhao, Z.; Zhemchugov, A.; Zhong, J.; Zhou, B.; Zhou, C.; Zhou, L.; Zhou, L.; Zhou, N.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, R.; Zimmermann, S.; Zinonos, Z.; Zinser, M.; Ziolkowski, M.; Živković, L.; Zobernig, G.; Zoccoli, A.; zur Nedden, M.; Zurzolo, G.; Zwalinski, L.

    2015-09-01

    Charged-particle spectra obtained in Pb+Pb interactions at √sNN=2.76 and pp interactions at √sNN=2.76 TeV with the ATLAS detector at the LHC are presented, using data with integrated luminosities of 0.15 nb-1 and 4.2 pb-1, respectively, in a wide transverse momentum (0.5 < p T < 150 GeV) and pseudorapidity (|η| < 2) range. For Pb+Pb collisions, the spectra are presented as a function of collision centrality, which is determined by the response of the forward calorimeters located on both sides of the interaction point. The nuclear modification factors R AA and R CP are presented in detail as a function of centrality, p T and η. They show a distinct p T-dependence with a pronounced minimum at about 7 GeV. Above 60 GeV, R AA is consistent with a plateau at a centrality-dependent value, within the uncertainties. The value is 0.55 ± 0.01(stat.) ± 0.04(syst.) in the most central collisions. The R AA distribution is consistent with flat |η| dependence over the whole transverse momentum range in all centrality classes.

  18. N-(N-[2-(3,5-Difluorophenyl)acetyl]-(S)-alanyl)-(S)-phenylglycine tert-butyl ester (DAPT): an inhibitor of γ-secretase, revealing fine electronic and hydrogen-bonding features

    SciTech Connect (OSTI)

    Czerwinski, Andrzej; Valenzuela, Francisco; Afonine, Pavel; Dauter, Miroslawa; Dauter, Zbigniew

    2010-12-01

    The title compound, C{sub 23}H{sub 26}F{sub 2}N{sub 2}O{sub 4}, is a dipeptidic inhibitor of γ-secretase, one of the enzymes involved in Alzheimer’s dis@@ease. The mol@@ecule adopts a compact conformation, without intra@@molecular hydrogen bonds. In the crystal structure, one of the amide N atoms forms the only inter@@molecular N—H⋯O hydrogen bond; the second amide N atom does not form hydrogen bonds. High-resolution synchrotron diffraction data permitted the unequivocal location and refinement without restraints of all H atoms, and the identification of the characteristic shift of the amide H atom engaged in the hydrogen bond from its ideal position, resulting in a more linear hydrogen bond. Significant residual densities for bonding electrons were revealed after the usual SHELXL refinement, and modeling of these features as additional inter@@atomic scatterers (IAS) using the program PHENIX led to a significant decrease in the R factor from 0.0411 to 0.0325 and diminished the r.m.s. deviation level of noise in the final difference Fourier map from 0.063 to 0.037 e Å{sup −3}.

  19. Geochemistry and Isotopes of Fluids from Sulphur Springs, Valles...

    Open Energy Info (EERE)

    >Non-condensible gases consist of roughly 99% CO2 with minor amounts of H2S, H2, and CH4. Empirical gas geothermometry suggests a deep reservoir temperature of 215 to 280C....

  20. A new, safer method of sulfur degassing

    SciTech Connect (OSTI)

    Schico, C.M.; Clem, K.R.; Hartley, D.; Watson, E.A.

    1985-10-01

    The Exxon system for degassing liquid sulfur is presented, and it can reduce total H2S in liquid sulfur to levels as low as 10-15 wppm under the commercial conditions tested. Because Exxon found commercially available mechanical degassing systems to be inadequate, the Claus plant initiated an RandD program to develop the new degassing process. Hydrogen sulfide and hydrogen polysulfide are inherent to the Claus process. The major concerns associated with this H2S in the Claus liquid sulfur include: toxic levels of H2S are possible while loading/unloading liquid sulfur; the H2S lower explosive limit in air can be exceeded in unvented pit/tank vapor space; nuisance odors/environmental concerns; and potential government regulations/ customer restrictions. Results are presented in this article of successful commercial tests using the process at five sites.

  1. Simulating Geologic Co-sequestration of Carbon Dioxide and Hydrogen Sulfide in a Basalt Formation

    SciTech Connect (OSTI)

    Bacon, Diana H.; Ramanathan, Ramya; Schaef, Herbert T.; McGrail, B. Peter

    2014-01-15

    Co-sequestered CO2 with H2S impurities could affect geologic storage, causing changes in pH and oxidation state that affect mineral dissolution and precipitation reactions and the mobility of metals present in the reservoir rocks. We have developed a variable component, non-isothermal simulator, STOMP-COMP (Water, Multiple Components, Salt and Energy), which simulates multiphase flow gas mixtures in deep saline reservoirs, and the resulting reactions with reservoir minerals. We use this simulator to model the co-injection of CO2 and H2S into brecciated basalt flow top. A 1000 metric ton injection of these supercritical fluids, with 99% CO2 and 1% H2S, is sequestered rapidly by solubility and mineral trapping. CO2 is trapped mainly as calcite within a few decades and H2S is trapped as pyrite within several years.

  2. Renewable Natural Gas Clean-up Challenges and Applications

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... >Little analysis has been performed on biogas for fuel cell applications 9 10 Supply ... (H 2 S, CO 2 , H 2 O removal) 2 2 Biomethane reformation system (Steam-methane ...

  3. Renewable Natural Gas Clean-up Challenges and Applications

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... >Little Analysis has been performed on biogas for fuel cell applications 9 10 Supply ... (H 2 S, CO 2 , H 2 O removal) 2 2 Biomethane reformation system (Steam-methane ...

  4. Proceedings of the 5th International Symposium on Gas Cleaning at High Temperatures

    SciTech Connect (OSTI)

    2002-09-20

    Papers are presented under the following headings: particulate cleanup applications; bed filters and safeguard devices; particulate cleanup fundamentals; filter materials and performance; catalytic filters; sorbent development and H2S removal; sorbents for removal of other contaminants; and gaseous pollutants.

  5. Novel Sorbent to Clean Biogas for Fuel Cell Combined Heat and...

    Energy Savers [EERE]

    is to develop a low-cost, high-capacity expendable ... its use possible in a fuel cell CHP unit The high ... sulfur is present as hydrogen sulfide (H2S), biogas ...

  6. Property:Author | Open Energy Information

    Open Energy Info (EERE)

    and Its Challenges + Ladislaus Rybach + 1 15 Years of Successful H2S Abatement + Gary J. Nagl + 16 TAC 3.30 - Memorandum of Understanding between the Railroad Commission and...

  7. Producing pipeline-quality biomethane via anaerobic digestion...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and <5 ppb H2S), facilitated CO2 removal by up to 86.3%, boosted average CH4 content in biogas by up to 42.4% compared with the control digester, close to fungibility of natural...

  8. Microsoft Word - 20140529 Addendum PREDECISIONAL_MASTER VERSION...

    Broader source: Energy.gov (indexed) [DOE]

    ... Some natural gas fields are "dry" and do not accumulate liquids in the wellbore, so liquid ... If needed, an acid gas scrubber removes H 2 S and converts the sulfur into elemental form. ...

  9. NRK_PVB_Arsenic_Book

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... The gasses are then passed through a lead acetate scrubber to remove H 2 S interference, ... 5 percent hydrogen. Once dry, the sample is ashed to minimize matrix interference effects. ...

  10. FY 2008 Progress Report for Advanced Combustion Engine Technologies

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... Gurpreet Singh Objectives * Determine methods for reducing liquid penetration at conditions ... the Concentration (ppm) 3 2.5 2 1.5 SO2 1 H2S 0.5 low temperature performance ...

  11. An optical technique for measuring divergence, beam profile, and aiming direction, of relativistic negative hydrogen ions

    SciTech Connect (OSTI)

    Hershcovitch, A.

    1988-02-01

    A novel, nonobstructive diagnostic technique for high energy H/sup minus/D/sup minus/ ion beams is described. This scheme employs spectroscopic techniques designed to measure beam profile, perpendicular velocity spread (i.e., divergence), and orientation of multiMeV H/sup minus/ beams. The basic principle of this method is to photoneutralize a small portion of the H/sup minus/ beam in a way such that the photodetachment process results in the formation of excited hydrogen atoms in the n = 2 levels. Observation of fluorescence from spontaneous decay of H(sp) andor induced deacy of H(2s) can be readily used to determine beam profile. Doppler broadening measurements can be used to determine velocity spread from which beam emittance is calculated. With off-the-shelf instruments resolutions of 1 mm for beam profile and 2 x 10/sup minus/2) ..pi.. cm-mrad are possible. For photodetachment, the best commercially available laser is found to be ArF eximer laser. The analysis is performed for the 200 MEV BNL Linac. The laser, which has a pulse duration which has a pulse duration which is of 10/sup minus/5) of the linac can produce sufficient signal at a negligible beam loss. In addition, measurements of minute Doppler shifts of this Lyman-Alpha radiation by a spectrograph could in principle resolve beam direction to within 1.57 ..mu..rad. The process under consideration has a resonance known as the shape resonance. As the following literature review indicates, the total cross section is known and there is a reasonable agreement between theory and experiment. There are no experimental measurements of partical cross sections. nevertheless, there are theoretical estimates which agree within 15%. 10 refs., 1 fig.

  12. Coupling between H+ transport and anaerobic glycolysis in turtle urinary bladder: effect of inhibitors of H+ ATPase

    SciTech Connect (OSTI)

    Steinmetz, P.R.; Husted, R.F.; Mueller, A.; Beauwens, R.

    1981-03-15

    The coupling between H+ transport (JH) and anaerobic glycolysis was examined in vitro in an anaerobic preparation of turtle urinary bladder. JH was measured as the short-circuit current after Na+ transport was abolished with ouabain and by pH stat titration. The media were gassed with N2 and 1% CO2 (PO2 less than 0.5 mm Hg) and contained 10 mM glucose. Under these conditions, JH was not inhibited by 3 mM serosal (S) cyanide or by 0.1 mM mucosal (M) dinitrophenol. Control anaerobic lactate production (Jlac) of 47 bladders was plotted as a function of simultaneously measured JH. The slope of Jlac on JH was 0.58

  13. Removal of Mercury from the Off-Gas from Thermal Treatment of Radioactive Liquid Waste

    SciTech Connect (OSTI)

    Deldebbio, John Anthony; Olson, Lonnie Gene

    2001-05-01

    Acidic, radioactive wastes with a high nitrate concentration, and containing mercury are currently being stored at the Idaho Nuclear Technology and Engineering Center (INTEC). In the past, these wastes were converted into a dry, granular solid by a high temperature fluidized-bed calcination process. In the future, the calcined solids may be immobilized by a vitrification process prior to disposal. It has been proposed that a vitrification facility be built to treat the acidic wastes, as well as the calcined solids. As was the case with the calcination process, NOx levels in the vitrification off-gas are expected to be high, and mercury emissions are expected to exceed the Maximum Control Technology (MACT) limits. Mitigation of mercury emissions by wet scrubbing, followed by adsorption onto activated carbon is being investigated. Scoping tests with sulfur-impregnated activated carbon, KCl-impregnated activated carbon and non-impregnated activated carbon were conducted with a test gas containing1% NO2, 28% H2O, 4% O2 and 67% N2. Average removal efficiencies for Hgo and HgCl2 were 100 ± 2.5% and 99 ± 3.6% respectively, for sulfur-impregnated carbon. The KCl-impregnated carbon removed 99 ± 4.6% HgCl2. The removal efficiency of the non-impregnated carbon was 99 ± 3.6% for HgCl2. No short-term detrimental effects due to NO2 and H2O were observed. These results indicate that, placed downstream of a wet scrubber, an activated carbon adsorption bed has the potential of reducing mercury levels sufficiently to enable compliance with the MACT limit. Long-term exposure tests, and bed size optimization studies are planned for the future.

  14. SREL Reprint #3050

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    (Pandion haliaetus) primarily from coastal counties of South Carolina, USA, to describe tissue distribution of Hg and to determine whether age or sex influenced Hg accumulation. ...

  15. Geological and Anthropogenic Factors Influencing Mercury Speciation...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... or greater, although a few samples with Hg concentrations below 100 ppm were also successfully analyzed using EXAFS spectroscopy. Effect of Geological Background on Hg Speciation ...

  16. Development of a plant-wide dynamic model of an integrated gasification combined cycle (IGCC) plant

    SciTech Connect (OSTI)

    Bhattacharyya, D.; Turton, R.; Zitney, S.

    2009-01-01

    -life activity of the shift-catalyst. The SELEXOL unit consists of the H2S and CO2 absorbers that are designed to meet the stringent environmental limits and requirements of other associated units. The model also considers the stripper for recovering H2S that is sent as a feed to a split-flow Claus unit. The tail gas from the Claus unit is recycled to the SELEXOL unit. The cleaned syngas is sent to the GE 7FB gas turbine. This turbine is modeled as per published data in the literature. Diluent N2 is used from the elevated-pressure ASU for reducing the NOx formation. The heat recovery steam generator (HRSG) is modeled by considering generation of high-pressure, intermediate-pressure, and low-pressure steam. All of the vessels, reactors, heat exchangers, and the columns have been sized. The basic IGCC process control structure has been synthesized by standard guidelines and existing practices. The steady-state simulation is solved in sequential-modular mode in Aspen Plus{reg_sign} and consists of more than 300 unit operations, 33 design specs, and 16 calculator blocks. The equation-oriented dynamic simulation consists of more than 100,000 equations solved using a multi-step Gear's integrator in Aspen Plus Dynamics{reg_sign}. The challenges faced in solving the dynamic model and key transient results from this dynamic model will also be discussed.

  17. Final Project Report: "??Exploratory Research: Mercury Stable Isotopes as Indicators of the Biogeochemical Cycling of Mercury"?

    SciTech Connect (OSTI)

    Johnson, Thomas M

    2012-08-01

    This is the final project report for award DE-SC0005351, which supported the research project "??Exploratory Research: Mercury Stable Isotopes as Indicators of the Biogeochemical Cycling of Mercury."? This exploratory project investigated the use of mercury (Hg) stable isotope measurements as a new approach to study how Hg moves and changes its chemical form in environmental systems, with particular focus on the East Fork of Poplar Creek (EFPC) near the DOE Y-12 plant (a Hg contamination source). This study developed analytical methods and collected pilot data that have set the stage for more detailed studies and have begun to provide insights into Hg movement and chemical changes. The overall Hg stable isotope approach was effective. The Hg isotope analysis methods yielded high-precision measurements of the sediment, water, and fish samples analyzed; quality control measures demonstrated the precision. The pilot data show that the 202Hg/198Hg, 199Hg/198Hg, and 201Hg/198Hg isotope ratios vary in this system. 202Hg/198Hg ratios of the Hg released from the Y-12 plant are relatively high, and those of the regional Hg background in soils and river sediments are significantly lower. Unfortunately, 202Hg/198Hg differences that might have been useful to distinguish early Hg releases from later releases were not observed. However, 202Hg/198Hg ratios in sediments do provide insights into chemical transformations that may occur as Hg moves through the system. Furthermore, 199Hg/198Hg and 201Hg/198Hg ratio analyses of fish tissues indicate that the effects of sunlight-driven chemical reactions on the Hg that eventually ends up in EFPC fish are measureable, but small. These results provide a starting point for a more detailed study (already begun at Univ. of Michigan) that will continue Hg isotope ratio work aimed at improving understanding of how Hg moves, changes chemically, and does or does not take on more highly toxic forms in the Oak Ridge area. This work also

  18. Modulation of methylmercury uptake by methionine: Prevention of mitochondrial dysfunction in rat liver slices by a mimicry mechanism

    SciTech Connect (OSTI)

    Roos, Daniel Henrique; Puntel, Robson Luiz; Farina, Marcelo; Aschner, Michael; Bohrer, Denise; Rocha, Joao Batista T.; Vargas Barbosa, Nilda B. de

    2011-04-01

    Methylmercury (MeHg) is an ubiquitous environmental pollutant which is transported into the mammalian cells when present as the methylmercury-cysteine conjugate (MeHg-Cys). With special emphasis on hepatic cells, due to their particular propensity to accumulate an appreciable amount of Hg after exposure to MeHg, this study was performed to evaluate the effects of methionine (Met) on Hg uptake, reactive species (RS) formation, oxygen consumption and mitochondrial function/cellular viability in both liver slices and mitochondria isolated from these slices, after exposure to MeHg or the MeHg-Cys complex. The liver slices were pre-treated with Met (250 {mu}M) 15 min before being exposed to MeHg (25 {mu}M) or MeHg-Cys (25 {mu}M each) for 30 min at 37 {sup o}C. The treatment with MeHg caused a significant increase in the Hg concentration in both liver slices and mitochondria isolated from liver slices. Moreover, the Hg uptake was higher in the group exposed to the MeHg-Cys complex. In the DCF (dichlorofluorescein) assay, the exposure to MeHg and MeHg-Cys produced a significant increase in DFC reactive species (DFC-RS) formation only in the mitochondria isolated from liver slices. As observed with Hg uptake, DFC-RS levels were significantly higher in the mitochondria treated with the MeHg-Cys complex compared to MeHg alone. MeHg exposure also caused a marked decrease in the oxygen consumption of liver slices when compared to the control group, and this effect was more pronounced in the liver slices treated with the MeHg-Cys complex. Similarly, the loss of mitochondrial activity/cell viability was greater in liver slices exposed to the MeHg-Cys complex when compared to slices treated only with MeHg. In all studied parameters, Met pre-treatment was effective in preventing the MeHg- and/or MeHg-Cys-induced toxicity in both liver slices and mitochondria. Part of the protection afforded by Met against MeHg may be related to a direct interaction with MeHg or to the competition

  19. Near-continuous measurement of hydrogen sulfide and carbonyl sulfide by an automatic gas chromatograph

    SciTech Connect (OSTI)

    Lindgren, E.R.; Pershing, D.W.; Kirchgessner, D.A.; Drehmel, D.C.

    1991-01-01

    The article describes an automatic gas chromatograph with a flame photometric detector (GC-FPD) that samples and analyzes hydrogen sulfide (H2S) and carbonyl sulfide (COS) at 30-sec intervals. Temperature programming was used to elute trace amounts of carbon disulfide (CS2) present in each injection from a Supelpak-S column in a single peak at the end of 15 min runs. The system was used to study the high-temperature fuel-rich sulfur capture reactions of H2S and COS with injected calcium oxide (CaO) sorbent, necessitating the near continuous measurement of these gaseous sulfur species. The H2S concentration ranged from 300 to 3000 ppm, and the COS from 30 to 300 ppm. The system was also used to monitor sulfur dioxide (SO2) levels under fuel-lean conditions: results compared very closely with SO2 measurements made simultaneously with continuous ultraviolet (UV) SO2 instrumentation.

  20. Raman Scattering Sensor for On-Line Monitoring of Amines and Acid Gases

    SciTech Connect (OSTI)

    Uibel, Rory; Smith, Lee

    2010-05-20

    Sulfur and CO2 removal from hydrocarbon streams and power plant effluents are a major problem. The sulfur is normally in the form of H2S. These two acid gases are scrubbed using aqueous amine solutions that are difficult to control with conventional technology. Process Instruments Inc. developed Raman scattering technology for on-line, real-time monitoring of amine streams to improve their efficiency in scrubbing H2S and CO2 from hydrocarbon streams and power plant effluents. Improved control of amine and acid gas concentrations will allow refineries, natural gas processes and power plants to more efficiently scrub Sulfur and CO2, saving energy, time and financial resources.

  1. Naval Petroleum Reserve No. 3 Site Environmental Report

    SciTech Connect (OSTI)

    2000-06-14

    The CY1999 Site Environmental Report and Compliance Summary discusses environmental compliance activities for NPR-3 (Teapot Dome). All hazardous wastes that were stored in the hazardous waste accumulation at NPR-3 were removed in CY1999. NPR-3 maintains its status as a conditionally exempt small quantity generator. Hydrogen sulfide (H2S) flares have not operated at NPR-3 since 1996; monitoring of H2S indicates readings well below limits. All underground storage tanks were removed in 1998. Wastewater samples were in compliance with applicable standards.

  2. Abrasion and erosion testing of materials used in power production from coal

    SciTech Connect (OSTI)

    Tylczak, Joseph H.; Adler, Thomas A.; Rawers, James C.

    2003-09-01

    The Albany Research Center (ARC) has a long history of studying abrasive wear, related to mineral testing, handling, and processing. The center has also been instrumental in the design and development of wear test procedures and equipment. Research capabilities at ARC include Pin-on-Drum, Pin-on-Disk, and Dry Sand/Rubber Wheel abrasion tests, Jaw Crusher gouging test, Ball-on-Ball Impact test, and Jet erosion tests. Abrasive and erosive wear studies have been used to develop both new alloys and improved heat treatments of commercial alloys. As part of ARC’s newest iteration on wear testing to evaluate materials for use in new and existing pulverized coal combustion and gasifier power systems, the ARC has designed and constructed a new High Temperature Hostile Atmosphere Erosion Wear Test (HAET). This new piece of test apparatus is designed for erosive particle velocities of 10-40 m/sec and temperatures from room temperature (23°C) to 800+°C, with special control over the gas atmosphere. A variable speed whirling arm design is used to vary the impact energy of the gravity fed erosive particles. The specimens are mounted at the edge of a disk and allow a full range of impingement angles to be selected. An electric furnace heats the specimens in an enclosed retort to the selected temperature. Tests include both oxidizing conditions and reducing conditions. A range of gases, including CO, CO2, CH4, H2, H2S, HCl, N2, O2, and SO2 can be mixed and delivered to the retort. During the erosion testing a stream of abrasive powder is delivered in front of the specimens. This apparatus is designed to use low abrasive fluxes, which simulate real operating conditions in commercial power plants. Currently ~270 μm SiO2 particles are being used to simulate the abrasive impurities typically found in coal. Since operators are always striving for longer lifetimes and higher operating temperatures, this apparatus can help elucidate mechanisms of wastage and identify superior

  3. Defining the Molecular-Cellular-Field Continuum of Mercury Detoxification

    SciTech Connect (OSTI)

    Miller, Susan M.

    2014-09-04

    Hg is of special interest to DOE due to past use at the Oak Ridge Reservation (ORR). Its facile redox [Hg2+/0] chemistry, bonding to carbon [e.g. MeHg+] and unique physical properties [e.g., Hg0 volatility] underlie a complex global Hg cycle involving biotic and abiotic chemical and physical transport and transformations in soils, sediments, waterways and the atmosphere. Facultative and anaerobic bacteria make MeHg+, which is neurotoxic to wildlife and humans. Sustainable stewardship requires eliminating both MeHg+ and even more toxic Hg2+, which is also the substrate for methylation. The proteins encoded by the mer locus in aerobic and facultative mercury resistant (HgR) bacteria convert soil or waterborne Hg2+ or MeHg+ to less toxic, gaseous Hg0. HgR microbes live in highly Hg-contaminated sites and depress MeHg+ formation >500-fold in such zones. So, enhancing the capacity of natural HgR microbes to remove Hg2+/MeHg+ from wetlands and waterways is a logical component of contaminated site stewardship. To apply enhancement in the field requires knowing how the HgR pathway works including the metabolic demands it makes on the cell, i.e., the entire cell is the relevant catalytic unit. HgR loci occur in metabolically diverse bacteria and unique mer-host co-evolution has been found. In this project we extended our previous studies of mer enzymes in ?-proteobacteria, which are abundant in high Hg areas of the ORR to include studies of mer enzymes from HgR ?-proteobacteria and HgR actinobacteria, which also increase in the high Hg regions of the ORR. Specifically, we (1) examined interactions between structural compoenents of MerA and MerB enzymes from ?-proteobacteria, (2) investigated effects of mutations on kinetic efficiency of Hg2+ reduction by ?-proteobacterial MerA, (3) cloned and performed initital characterization of MerA and MerB enzymes from Streptomyces lividans, an actinobacterium, (4) cloned and performed initial characterization of a fused Mer

  4. X-ray fluorescence mapping of mercury on suspended mineral particles and diatoms in a contaminated freshwater system

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gu, B.; Mishra, B.; Miller, C.; Wang, W.; Lai, B.; Brooks, S. C.; Kemner, K. M.; Liang, L.

    2014-05-23

    Mercury (Hg) bioavailability and geochemical cycling is affected by its partitioning between the aqueous and particulate phases. We applied X-ray fluorescence (XRF) microprobes to directly visualize and quantify the spatial localization of Hg and its correlations with other elements of interest on suspended particles from a Hg contaminated freshwater system. Up to 175 μg g–1 Hg is found on suspended particles. Mercury is heterogeneously distributed among phytoplankton (e.g., diatoms) and mineral particles that are rich in iron oxides and natural organic matter (NOM), possibly as Hg-NOM-iron oxide ternary complexes. The diatom-bound Hg is mostly found on outer surfaces of themore » cells, suggesting passive sorption of inorganic Hg on diatoms. Our results indicate that localized sorption of Hg onto suspended particles, including diatoms and NOM-coated oxide minerals, is an important sink for Hg in natural aquatic environments.« less

  5. Durable Zinc Oxide-Based Regenerable Sorbents for Desulfurization

    Office of Scientific and Technical Information (OSTI)

    0 F) and pressures of 203-2026 kPa(2 to 20 atm) with a feed containing 1.2 vol% H 2 S. The ... O 2) at temperatures as low as 370 0 C (700 0 F) and pressures of 304-709 kPa(3 to 7 atm). ...

  6. CX-002903: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    High-Temperature Nano-Derived Micro-H2 (Hydrogen) and -H2S (Hydrogen Sulfide) SensorsCX(s) Applied: B3.6Date: 07/08/2010Location(s): Morgantown, West VirginiaOffice(s): Fossil Energy, National Energy Technology Laboratory

  7. Estimates of mercury flux into the United States from non-local and global sources : results from a 3-D CTM simulation.

    SciTech Connect (OSTI)

    Drewniak, B. A.; Kotamarthi, V. R.; Streets, D.; Kim, M.; Crist, K.; Ohio Univ.

    2008-11-01

    The sensitivity of Hg concentration and deposition in the United States to emissions in China was investigated by using a global chemical transport model: Model for Ozone and Related Chemical Tracers (MOZART). Two forms of gaseous Hg were included in the model: elemental Hg (HG(0)) and oxidized or reactive Hg (HGO). We simulated three different emission scenarios to evaluate the model's sensitivity. One scenario included no emissions from China, while the others were based on different estimates of Hg emissions in China. The results indicated, in general, that when Hg emissions were included, HG(0) concentrations increased both locally and globally. Increases in Hg concentrations in the United States were greatest during spring and summer, by as much as 7%. Ratios of calculated concentrations of Hg and CO near the source region in eastern Asia agreed well with ratios based on measurements. Increases similar to those observed for HG(0) were also calculated for deposition of HGO. Calculated increases in wet and dry deposition in the United States were 5-7% and 5-9%, respectively. The results indicate that long-range transcontinental transport of Hg has a non-negligible impact on Hg deposition levels in the United States.

  8. Trace Element Analysis At Long Valley Caldera Geothermal Area...

    Open Energy Info (EERE)

    importance of aspect. The samples were analyzed for their Hg contents, as well as for pH, hydrous Fe and Mn, and organic carbon, all of which are known to have influence on Hg...

  9. Mercury Vapor At Long Valley Caldera Geothermal Area (Klusman...

    Open Energy Info (EERE)

    importance of aspect. The samples were analyzed for their Hg contents, as well as for pH, hydrous Fe and Mn, and organic carbon, all of which are known to have influence on Hg...

  10. Soil Sampling At Long Valley Caldera Geothermal Area (Klusman...

    Open Energy Info (EERE)

    importance of aspect. The samples were analyzed for their Hg contents, as well as for pH, hydrous Fe and Mn, and organic carbon, all of which are known to have influence on Hg...

  11. Electrolytic recovery of mercury enriched in isotopic abundance

    DOE Patents [OSTI]

    Grossman, Mark W.

    1991-01-01

    The present invention is directed to a method of electrolytically extracting liquid mercury from HgO or Hg.sub.2 Cl.sub.2. Additionally there are disclosed two related techniques associated with the present invention, namely (1) a technique for selectively removing product from different regions of a long photochemical reactor (photoreactor) and (2) a method of accurately measuring the total quantity of mercury formed as either HgO or Hg.sub.2 Cl.sub.2.

  12. Elimination of mercury and organomercurials by nitrogen-fixing bacteria

    SciTech Connect (OSTI)

    Ghosh, S.; Sadhukhan, P.C.; Ghosh, D.K.

    1997-06-01

    Bacteria isolated from mercury-polluted environments are often resistant to mercuric ions (Hg{sup 2+}) and organomercurials. Plasmids determining mercury resistance have been well characterized in gram-negative system. However, in Staphylococcus aureus mercury resistance has been found to be chromosomally determined. The known mechanism of bacterial Hg{sup 2+}-resistance is detoxification of the toxic Hg{sup 2+} by its enzymatic transformation by mercuric reductase to Hg (o). Organomercurial lyase mediates the degradation of organomercurial compounds to Hg{sup 2+}. Mercury and organomercurial resistances have been studied in different bacterial genera. There is little information on Hg-resistance in N{sub 2}-fixing soil bacteria, however, in many developing countries, including India, mercury pollution is still a problem because Hg-based pesticides and fungicides are still used routinely as seed-dressers in agriculture to control soil-borne and seed-borne fungal diseases. Volatilization of Hg from laboratory media by mercury-resistant bacteria containing low levels of mercury has been reported by several workers. It is interesting to note that N{sub 2}-fixing, Hg-resistant soil isolates could volatilize Hg from medium containing very high amounts of HgCl{sub 2}. In the present paper we report the volatilization patterns of five N{sub 2}-fixing bacterial strains, the effect of different inducers on mercuric reductase, and the pattern of substrate utilization by organomercurial lyase. In the presence of a low concentration of HgCl{sub 2}. enzymatic detoxification is sufficient to combat the adverse situation created by the presence of Hg{sup 2+} ions. In the presence of a high concentration of HgCl{sub 2}, intracellular sequestration by Hg{sup 2+} binding components may play an additional role in counteracting Hg-toxicity.

  13. Thiol-facilitated cell export and desorption of methylmercury by anaerobic bacteria

    SciTech Connect (OSTI)

    Lin, Hui; Lu, Xia; Liang, Liyuan; Gu, Baohua

    2015-09-04

    Neurotoxic methylmercury (MeHg), formed by anaerobic bacteria, is shown to be rapidly excreted from the cell, but the mechanism of this process is unclear. Using both Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132 strains, we investigated the factors affecting export and distribution of MeHg in mercury methylation and MeHg sorption-desorption assays. Thiols, such as cysteine, were found to greatly facilitate desorption and export of MeHg, particularly by PCA cells. However, in cysteine-free assays (4 h) >90% of the synthesized MeHg was associated with PCA, among which ~73% was sorbed on the cell surface and 19% remained inside the cells. In comparison, a majority of the MeHg (70%) was exported by ND132, leaving ~20% of the MeHg sorbed on the surface and 10% inside the cells. When MeHg was added directly to the cell suspensions, ND132 adsorbed much lower MeHg but took up more MeHg inside cells than PCA did. These results demonstrate that MeHg export is bacteria strain-specific, time dependent, and is influenced by thiols, implicating important roles of ligand complexation in facilitating MeHg production and mobilization in the environment.

  14. The effects of a stannous chloride-based remediation system in a mercury contaminated stream

    SciTech Connect (OSTI)

    Mathews, Teresa J; Looney, Brian; BryanJr., Larry; Smith, John G; Miller, Carrie L; Peterson, Mark J

    2015-01-01

    Remediation of mercury (Hg)-contaminated watersheds is often challenging because of the complex nature of Hg biogeochemistry. Stream ecosystems have been shown to be particularly susceptible to Hg contamination and bioaccumulation in fish. Decreasing total Hg loading to stream systems, however, has shown variable performance in decreasing Hg concentrations in fish tissues. In this study, we assess the impacts of an innovative treatment system in reducing releases of Hg to a small stream system in the southeastern United States. The treatment system, installed in 2007, removes Hg from water using tin (Sn) (II) chloride followed by air stripping. Mercury concentrations in the receiving stream, Tims Branch, decreased from > 100 to ~10 ng/L in the four years following treatment, and Hg body burdens in redfin pickerel (Esox americanus) decreased by 70 % at the most contaminated site. Tin concentrations in water and fish increased significantly in the tributary leading to Tims Branch, but concentrations remain below levels of concern for human health or ecological risks. While other studies have shown that Sn may be environmentally methylated and methyltin can transfer its methyl group to Hg, results from our field studies and sediment incubation experiments suggest that the added Sn to the Tims Branch watershed is not contributing to MeHg production and bioaccumulation. The stannous chloride treatment system installed at Tims Branch was effective at removing Hg inputs and reducing Hg bioaccumulation in the stream with minimal impacts on the environment due to the increased Sn in the system.

  15. Thiol-facilitated cell export and desorption of methylmercury by anaerobic bacteria

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lin, Hui; Lu, Xia; Liang, Liyuan; Gu, Baohua

    2015-09-04

    Neurotoxic methylmercury (MeHg), formed by anaerobic bacteria, is shown to be rapidly excreted from the cell, but the mechanism of this process is unclear. Using both Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132 strains, we investigated the factors affecting export and distribution of MeHg in mercury methylation and MeHg sorption-desorption assays. Thiols, such as cysteine, were found to greatly facilitate desorption and export of MeHg, particularly by PCA cells. However, in cysteine-free assays (4 h) >90% of the synthesized MeHg was associated with PCA, among which ~73% was sorbed on the cell surface and 19% remained inside the cells. Inmore » comparison, a majority of the MeHg (70%) was exported by ND132, leaving ~20% of the MeHg sorbed on the surface and 10% inside the cells. When MeHg was added directly to the cell suspensions, ND132 adsorbed much lower MeHg but took up more MeHg inside cells than PCA did. These results demonstrate that MeHg export is bacteria strain-specific, time dependent, and is influenced by thiols, implicating important roles of ligand complexation in facilitating MeHg production and mobilization in the environment.« less

  16. Final report - Reduction of mercury in saturated subsurface sediments and its potential to mobilize mercury in its elemental form

    SciTech Connect (OSTI)

    Bakray, Tamar

    2013-06-13

    The goal of our project was to investigate Hg(II) reduction in the deep subsurface. We focused on microbial and abiotic pathways of reduction and explored how it affected the toxicity and mobility of Hg in this unique environment. The project’s tasks included: 1. Examining the role of mer activities in the reduction of Hg(II) in denitrifying enrichment cultures; 2. Investigating the biotic/abiotic reduction of Hg(II) under iron reducing conditions; 3. Examining Hg(II) redox transformations under anaerobic conditions in subsurface sediments from DOE sites.

  17. Decreasing aqueous mercury concentrations to achieve safe levels in fish: examining the water-fish relationship in two point-source contaminated streams

    SciTech Connect (OSTI)

    Mathews, Teresa J; Southworth, George R; Peterson, Mark J; Roy, W Kelly; Ketelle, Richard H; Valentine, Charles S; Gregory, Scott M

    2013-01-01

    East Fork Poplar Creek (EFPC) and White Oak Creek (WOC) are two mercury-contaminated streams located on the Department of Energy s Oak Ridge Reservation in east Tennessee. East Fork Poplar Creek is the larger and more contaminated of the two, with average aqueous mercury (Hg) concentrations exceeding those in reference streams by several hundred-fold. Remedial actions over the past 20 years have decreased aqueous Hg concentrations in EFPC by 85 %. Fish fillet concentrations, however, have not responded to this decrease in aqueous Hg and remain above the U.S. Environmental Protection Agency s ambient water quality criterion (AWQC) of 0.3 mg/kg. The lack of correlation between aqueous and fish tissue Hg concentrations in this creek has led to questions regarding the usefulness of target aqueous Hg concentrations and strategies for future remediation efforts. White Oak Creek has a similar contamination history but aqueous Hg concentrations in WOC are an order of magnitude lower than in EFPC. Despite the lower aqueous Hg concentrations, fish fillet concentrations in WOC have also been above the AWQC, making the most recent aqueous Hg target of 200 ng/L in EFPC seem unlikely to result in an effective decrease in fillet Hg concentrations. Recent monitoring efforts in WOC, however, suggest an aqueous total Hg threshold above which Hg bioaccumulation in fish may not respond. This new information could be useful in guiding remedial actions in EFPC and in other point-source contaminated streams.

  18. Natural mercury isotope variation in coal deposits and organic soils

    SciTech Connect (OSTI)

    Abir, Biswas; Joel D. Blum; Bridget A. Bergquist; Gerald J. Keeler; Zhouqing Xie

    2008-11-15

    There is a need to distinguish among sources of Hg to the atmosphere in order to more fully understand global Hg pollution. In this study we investigate whether coal deposits within the United States, China, and Russia-Kazakhstan, which are three of the five greatest coal-producing regions, have diagnostic Hg isotopic fingerprints that can be used to discriminate among Hg sources. We also investigate the Hg isotopic composition of modern organic soil horizons developed in areas distant from point sources of Hg in North America. Mercury stored in coal deposits displays a wide range of both mass dependent fractionation and mass independent fractionation. {delta}{sup 202}Hg varies in coals by 3{per_thousand} and {Delta}{sup 201}Hg varies by 0.9{per_thousand}. Combining these two Hg isotope signals results in what may be a unique isotopic 'fingerprint' for many coal deposits. Mass independent fractionation of mercury has been demonstrated to occur during photochemical reactions of mercury. This suggests that Hg found in most coal deposits was subjected to photochemical reduction near the Earth's surface prior to deposition. The similarity in MDF and MIF of modern organic soils and coals from North America suggests that Hg deposition from coal may have imprinted an isotopic signature on soils. This research offers a new tool for characterizing mercury inputs from natural and anthropogenic sources to the atmosphere and provides new insights into the geochemistry of mercury in coal and soils. 35 refs., 2 figs., 1 tab.

  19. Formation of soluble mercury oxide coatings: Transformation of elemental mercury in soils

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Miller, Carrie L.; Watson, David B.; Lester, Brian P.; Howe, Jane Y.; Phillips, Debra H.; He, Feng; Liang, Liyuan; Pierce, Eric M.

    2015-09-21

    In this study, the impact of mercury (Hg) on human and ecological health has been known for decades. Although a treaty signed in 2013 by 147 nations regulates future large-scale mercury emissions, legacy Hg contamination exists worldwide and small-scale releases will continue. The fate of elemental mercury, Hg(0), lost to the subsurface and its potential chemical transformation that can lead to changes in speciation and mobility are poorly understood. Here, we show that Hg(0) beads interact with soil or manganese oxide solids and X-ray spectroscopic analysis indicates that the soluble mercury coatings are HgO. Dissolution studies show that, after reactingmore » with a composite soil, >20 times more Hg is released into water from the coated beads than from a pure liquid mercury bead. An even larger, >700 times, release occurs from coated Hg(0) beads that have been reacted with manganese oxide, suggesting that manganese oxides are involved in the transformation of the Hg(0) beads and creation of the soluble mercury coatings. Although the coatings may inhibit Hg(0) evaporation, the high solubility of the coatings can enhance Hg(II) migration away from the Hg(0)-spill site and result in potential changes in mercury speciation in the soil and increased mercury mobility.« less

  20. Warming increases methylmercury production in an Arctic soil

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yang, Ziming; Fang, Wei; Lu, Xia; Sheng, Guo-Ping; Graham, David E.; Liang, Liyuan; Wullschleger, Stan D.; Gu, Baohua

    2016-04-29

    The rapid temperature rise in Arctic permafrost concerns not only the degradation of stored soil organic carbon (SOC) and climate feedback, but also the production and bioaccumulation of methylmercury (MeHg) that may endanger humans, as well as wildlife in terrestrial, aquatic, and marine ecosystems. Decomposition of SOC provides an energy source for microbial methylation, although little is known how rapid permafrost thaw affects Hg methylation and how SOC degradation is coupled to MeHg biosynthesis. We describe rates of MeHg production in Arctic soils from an 8-month warming microcosm experiment under anoxic conditions. MeHg production increased >10 fold in both organic-more » and the mineral-rich soil layers at a warmer temperature (8 C) compared to a sub-zero temperature ( 2 C). MeHg production was positively correlated to methane and ferrous ion concentrations, suggesting that Hg methylation is coupled with methanogenesis and iron reduction. Labile SOC, such as reducing sugars and alcohol, were particularly effective in fueling the initial rapid biosynthesis of MeHg. In freshly amended Hg we found that there was more bioavailable than existing Hg in the mineral soil. Finally, the data indicate that climate warming and permafrost thaw could greatly enhance MeHg production, thereby impacting Arctic aquatic and marine ecosystems through biomagnification in the food web.« less

  1. PILOT-AND FULL-SCALE DEMONSTRATION OF ADVANCED MERCURY CONTROL TECHNOLOGIES FOR LIGNITE-FIRED POWER PLANTS

    SciTech Connect (OSTI)

    Steven A. Benson; Charlene R. Crocker; Kevin C. Galbreath; Jay R. Gunderson; Mike J. Holmes; Jason D. Laumb; Michelle R. Olderbak; John H. Pavlish; Li Yan; Ye Zhuang; Jill M. Zola

    2004-02-01

    North Dakota lignite-fired power plants have shown a limited ability to control mercury emissions in currently installed electrostatic precipitators (ESPs), dry scrubbers, and wet scrubbers (1). This low level of control can be attributed to the high proportions of Hg{sup 0} present in the flue gas. Speciation of Hg in flue gases analyzed as part of the U.S. Environmental Protection Agency (EPA) information collection request (ICR) for Hg data showed that Hg{sup 0} ranged from 56% to 96% and oxidized mercury ranged from 4% to 44%. The Hg emitted from power plants firing North Dakota lignites ranged from 45% to 91% of the total Hg, with the emitted Hg being greater than 85% elemental. The higher levels of oxidized mercury were only found in a fluidized-bed combustion system. Typically, the form of Hg in the pulverized and cyclone-fired units was dominated by Hg{sup 0} at greater than 85%, and the average amount of Hg{sup 0} emitted from North Dakota power plants was 6.7 lb/TBtu (1, 2). The overall objective of this Energy & Environmental Research Center (EERC) project is to develop and evaluate advanced and innovative concepts for controlling Hg emissions from North Dakota lignite-fired power plants by 50%-90% at costs of one-half to three-fourths of current estimated costs. The specific objectives are focused on determining the feasibility of the following technologies: Hg oxidation for increased Hg capture in wet and dry scrubbers, incorporation of additives and technologies that enhance Hg sorbent effectiveness in ESPs and baghouses, the use of amended silicates in lignite-derived flue gases for Hg capture, and the use of Hg adsorbents within a baghouse. The scientific approach to solving the problems associated with controlling Hg emissions from lignite-fired power plants involves conducting testing of the following processes and technologies that have shown promise on a bench, pilot, or field scale: (1) activated carbon injection (ACI) upstream of an ESP

  2. Selective Catalytic Oxidation of Hydrogen Sulfide on Activated Carbons Impregnated with Sodium Hydroxide

    SciTech Connect (OSTI)

    Schwartz, Viviane [ORNL; Baskova, Svetlana [ORNL; Armstrong, Timothy R. [ORNL

    2009-01-01

    Two activated carbons of different origin were impregnated with the solution of sodium hydroxide (NaOH) of various concentrations up to 10 wt %, and the effect of impregnation on the catalytic performance of the carbons was evaluated. The catalytic activity was analyzed in terms of the capacity of carbons for hydrogen sulfide (H2S) conversion and removal from hydrogen-rich fuel streams and the emission times of H2S and the products of its oxidation [e.g., sulfur dioxide (SO2) and carbonyl sulfide (COS)]. The results of impregnation showed a significant improvement in the catalytic activity of both carbons proportional to the amount of NaOH introduced. NaOH introduces hydroxyl groups (OH-) on the surface of the activated carbon that increase its surface reactivity and its interaction with sulfur-containing compounds.

  3. Remote Chemical Sensing Using Quantum Cascade Lasers

    SciTech Connect (OSTI)

    Harper, Warren W.; Strasburg, Jana D.; Aker, Pam M.; Schultz, John F.

    2004-01-20

    instrument detection limit. The range of chemicals detectable by FM DIAL has also been extended. Prior to FY03 only water and nitrous oxide (N2O) had been seen. Experiments on extending the tuning range of the quantum cascade laser (QCL) currently used in the experiments demonstrate that many more species are now accessible including H2S, C2F4H2, and CH4. We additionally demonstrated that FM DIAL measurements can be made using short wave infrared (SWIR) telecommunications lasers. While measurements made using these components are noisier because turbulence and particulate matter cause more interference in this spectral region, monitoring in this region enables larger species to be detected simply because these lasers have a greater tuning range. In addition, SWIR monitoring also allows for the detection of second-row hydride species such as HF and HCl, which are important nuclear and CWA proliferation signatures.

  4. Microsoft PowerPoint - DFT Syngas Cleanup_3

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Density Functional Theory Study of Syngas Cleanup with Ceria-Based Rare Earth Oxides Matthew D. Krcha 1 , Adam D. Mayernick 1 , Michael J. Janik 1 , Kerry M. Dooley 2 1 Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 2 Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA Goal & Motivation H 2 S Adsorption Methane Conversion References Acknowledgements 1. Nolan et al. Surface Science 595 (2005) 223 2. K.M. Dooley, S.

  5. Preliminary Field Evaluation of Mercury Control Using Combustion Modifications

    SciTech Connect (OSTI)

    V. Lissianski; P. Maly; T. Marquez

    2005-01-22

    In this project EER conducted a preliminary field evaluation of the integrated approach for mercury (Hg) and NO{sub x} control. The approach enhanced the 'naturally occurring' Hg capture by fly ash through combustion optimization, increasing carbon in ash content, and lowering ESP temperature. The evaluation took place in Green Station Units 1 and 2 located near Henderson, Kentucky and operated by Western Kentucky Energy. Units 1 and 2 are equipped with cold-side ESPs and wet scrubbers. Green Station Units 1 and 2 typically fire two types of fuel: a bituminous coal and a blend of bituminous coals based on availability. Testing of Hg emissions in Unit 2 without reburning system in operation and at minimum OFA demonstrated that efficiencies of Hg reduction downstream of the ESP were 30-40%. Testing also demonstrated that OFA system operation at 22% air resulted in 10% incremental increase in Hg removal efficiency at the ESP outlet. About 80% of Hg in flue gas at ESP outlet was present in the oxidized form. Testing of Hg emissions under reburning conditions showed that Hg emissions decreased with LOI increase and ESP temperature decrease. Testing demonstrated that maximum Hg reduction downstream of ESP was 40-45% at ESP temperatures higher than 300 F and 60-80% at ESP temperatures lower than 300 F. The program objective to demonstrate 80% Hg removal at the ESP outlet has been met.

  6. Biomass Gas Cleanup Using a Therminator

    SciTech Connect (OSTI)

    Dayton, David C; Kataria, Atish; Gupta, Rabhubir

    2012-03-06

    The objective of the project is to develop and demonstrate a novel fluidized-bed process module called a Therminator to simultaneously destroy and/or remove tar, NH3 and H2S from raw syngas produced by a fluidized-bed biomass gasifier. The raw syngas contains as much as 10 g/m3 of tar, 4,000 ppmv of NH3 and 100 ppmv of H2S. The goal of the Therminator module would be to use promising regenerable catalysts developed for removing tar, ammonia, and H2S down to low levels (around 10 ppm). Tars are cracked to a non-condensable gas and coke that would deposit on the acid catalyst. We will deposit coke, much like a fluid catalytic cracker (FCC) in a petroleum refinery. The deposited coke fouls the catalyst, much like FCC, but the coke would be burned off in the regenerator and the regenerated catalyst would be returned to the cracker. The rapid circulation between the cracker and regenerator would ensure the availability of the required amount of regenerated catalyst to accomplish our goal. Also, by removing sulfur down to less than 10 ppmv, NH3 decomposition would also be possible in the cracker at 600-700°C. In the cracker, tar decomposes and lays down coke on the acid sites of the catalyst, NH3 is decomposed using a small amount of metal (e.g., nickel or iron) catalyst incorporated into the catalyst matrix, and H2S is removed by a small amount of a metal oxide (e.g. zinc oxide or zinc titanate) by the H2S-metal oxide reaction to form metal sulfide. After a tolerable decline in activity for these reactions, the catalyst particles (and additives) are transported to the regenerator where they are exposed to air to remove the coke and to regenerate the metal sulfide back to metal oxide. Sulfate formation is avoided by running the regeneration with slightly sub-stoichiometric quantity of oxygen. Following regeneration, the catalyst is transported back to the cracker and the cycling continues. Analogous to an FCC reactor system, rapid cycling will allow the use of very

  7. Transjugular Endovascular Recanalization of Splenic Vein in Patients with Regional Portal Hypertension Complicated by Gastrointestinal Bleeding

    SciTech Connect (OSTI)

    Luo, Xuefeng; Nie, Ling; Wang, Zhu; Tsauo, Jiaywei; Tang, Chengwei; Li, Xiao

    2013-05-02

    PurposeRegional portal hypertension (RPH) is an uncommon clinical syndrome resulting from splenic vein stenosis/occlusion, which may cause gastrointestinal (GI) bleeding from the esophagogastric varices. The present study evaluated the safety and efficacy of transjugular endovascular recanalization of splenic vein in patients with GI bleeding secondary to RPH.MethodsFrom December 2008 to May 2011, 11 patients who were diagnosed with RPH complicated by GI bleeding and had undergone transjugular endovascular recanalization of splenic vein were reviewed retrospectively. Contrast-enhanced computed tomography revealed splenic vein stenosis in six cases and splenic vein occlusion in five. Etiology of RPH was chronic pancreatitis (n=7), acute pancreatitis with pancreatic pseudocyst (n=2), pancreatic injury (n=1), and isolated pancreatic tuberculosis (n=1).ResultsTechnical success was achieved in 8 of 11 patients via the transjugular approach, including six patients with splenic vein stenosis and two patients with splenic vein occlusion. Two patients underwent splenic vein venoplasty only, whereas four patients underwent bare stents deployment and two covered stents. Splenic vein pressure gradient (SPG) was reduced from 21.57.3 to 2.91.4mmHg after the procedure (P<0.01). For the remaining three patients who had technical failures, splenic artery embolization and subsequent splenectomy was performed. During a median follow-up time of 17.5 (range, 334)months, no recurrence of GI bleeding was observed.ConclusionsTransjugular endovascular recanalization of splenic vein is a safe and effective therapeutic option in patients with RPH complicated by GI bleeding and is not associated with an increased risk of procedure-related complications.

  8. Method of preparing mercury with an arbitrary isotopic distribution

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1986-01-01

    This invention provides for a process for preparing mercury with a predetermined, arbitrary, isotopic distribution. In one embodiment, different isotopic types of Hg.sub.2 Cl.sub.2, corresponding to the predetermined isotopic distribution of Hg desired, are placed in an electrolyte solution of HCl and H.sub.2 O. The resulting mercurous ions are then electrolytically plated onto a cathode wire producing mercury containing the predetermined isotopic distribution. In a similar fashion, Hg with a predetermined isotopic distribution is obtained from different isotopic types of HgO. In this embodiment, the HgO is dissolved in an electrolytic solution of glacial acetic acid and H.sub.2 O. The isotopic specific Hg is then electrolytically plated onto a cathode and then recovered.

  9. Method of preparing mercury with an arbitrary isotopic distribution

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1986-12-16

    This invention provides for a process for preparing mercury with a predetermined, arbitrary, isotopic distribution. In one embodiment, different isotopic types of Hg[sub 2]Cl[sub 2], corresponding to the predetermined isotopic distribution of Hg desired, are placed in an electrolyte solution of HCl and H[sub 2]O. The resulting mercurous ions are then electrolytically plated onto a cathode wire producing mercury containing the predetermined isotopic distribution. In a similar fashion, Hg with a predetermined isotopic distribution is obtained from different isotopic types of HgO. In this embodiment, the HgO is dissolved in an electrolytic solution of glacial acetic acid and H[sub 2]O. The isotopic specific Hg is then electrolytically plated onto a cathode and then recovered. 1 fig.

  10. Apparatus for mercury refinement

    DOE Patents [OSTI]

    Grossman, M.W.; Speer, R.; George, W.A.

    1991-07-16

    The effluent from mercury collected during the photochemical separation of the [sup 196]Hg isotope is often contaminated with particulate mercurous chloride, Hg[sub 2]Cl[sub 2]. The use of mechanical filtering via thin glass tubes, ultrasonic rinsing with acetone (dimethyl ketone) and a specially designed cold trap have been found effective in removing the particulate (i.e., solid) Hg[sub 2]Cl[sub 2] contaminant. The present invention is particularly directed to such filtering. 5 figures.

  11. Method for mercury refinement

    DOE Patents [OSTI]

    Grossman, Mark W.; Speer, Richard; George, William A.

    1991-01-01

    The effluent from mercury collected during the photochemical separation of the .sup.196 Hg isotope is often contaminated with particulate mercurous chloride, Hg.sub.2 Cl.sub.2. The use of mechanical filtering via thin glass tubes, ultrasonic rinsing with acetone (dimethyl ketone) and a specially designed cold trap have been found effective in removing the particulate (i.e., solid) Hg.sub.2 Cl.sub.2 contaminant. The present invention is particularly directed to such filtering.

  12. Apparatus for mercury refinement

    DOE Patents [OSTI]

    Grossman, Mark W.; Speer, Richard; George, William A.

    1991-01-01

    The effluent from mercury collected during the photochemical separation of the .sup.196 Hg isotope is often contaminated with particulate mercurous chloride, Hg.sub.2 Cl.sub.2. The use of mechanical filtering via thin glass tubes, ultrasonic rinsing with acetone (dimethyl ketone) and a specially designed cold trap have been found effective in removing the particulate (i.e., solid) Hg.sub.2 Cl.sub.2 contaminant. The present invention is particularly directed to such filtering.

  13. Method for mercury refinement

    DOE Patents [OSTI]

    Grossman, M.W.; Speer, R.; George, W.A.

    1991-04-09

    The effluent from mercury collected during the photochemical separation of the [sup 196]Hg isotope is often contaminated with particulate mercurous chloride, Hg[sub 2]Cl[sub 2]. The use of mechanical filtering via thin glass tubes, ultrasonic rinsing with acetone (dimethyl ketone) and a specially designed cold trap have been found effective in removing the particulate (i.e., solid) Hg[sub 2]Cl[sub 2] contaminant. The present invention is particularly directed to such filtering. 5 figures.

  14. The effects of a stannous chloride-based remediation system in a mercury contaminated stream

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mathews, Teresa J; Looney, Brian; BryanJr., Larry; Smith, John G; Miller, Carrie L; Peterson, Mark J

    2015-01-01

    Remediation of mercury (Hg)-contaminated watersheds is often challenging because of the complex nature of Hg biogeochemistry. Stream ecosystems have been shown to be particularly susceptible to Hg contamination and bioaccumulation in fish. Decreasing total Hg loading to stream systems, however, has shown variable performance in decreasing Hg concentrations in fish tissues. In this study, we assess the impacts of an innovative treatment system in reducing releases of Hg to a small stream system in the southeastern United States. The treatment system, installed in 2007, removes Hg from water using tin (Sn) (II) chloride followed by air stripping. Mercury concentrations inmore » the receiving stream, Tims Branch, decreased from > 100 to ~10 ng/L in the four years following treatment, and Hg body burdens in redfin pickerel (Esox americanus) decreased by 70 % at the most contaminated site. Tin concentrations in water and fish increased significantly in the tributary leading to Tims Branch, but concentrations remain below levels of concern for human health or ecological risks. While other studies have shown that Sn may be environmentally methylated and methyltin can transfer its methyl group to Hg, results from our field studies and sediment incubation experiments suggest that the added Sn to the Tims Branch watershed is not contributing to MeHg production and bioaccumulation. The stannous chloride treatment system installed at Tims Branch was effective at removing Hg inputs and reducing Hg bioaccumulation in the stream with minimal impacts on the environment due to the increased Sn in the system.« less

  15. Identifying Biomarkers and Mechanisms of Toxic Metal Stress with Global Proteomics

    SciTech Connect (OSTI)

    Miller, Susan M.

    2012-04-16

    Hg is a wide-spread contaminant in the environment and is toxic in all of its various forms. Data suggest that RHg+ and Hg2+ are toxic in two ways. At low levels, Hg species appear to disrupt membrane-bound respiration causing a burst of reactive oxygen species (ROS) that further damage the cell. At higher Hg concentrations, RHg+ and Hg2+ may form adducts with cysteine- and selenocysteine-containing proteins in all cellular compartments resulting in their inactivation. Although these mechansims for toxicity are generally accepted, the most sensitive targets associated with these mechanisms are not well understood. In this collaborative project involving three laboratories at three institutions, the overall goal was to develop of a mass spectrometry-based global proteomics methodology that could be used to identify Hg-adducted (and ideally, ROS-damaged) proteins in order to address these types of questions. The two objectives of this overall collaborative project were (1) to identify, quantify, and compare ROS- and Hg-damaged proteins in cells treated with various Hg species and concentrations to test this model for two mechanisms of Hg toxicity, and (2) to define the cellular roles of the ubiquitous bacterial mercury resistance (mer) locus with regards to how the proteins of this pathway interact to protect other cell proteins from Hg damage. The specific objectives and accomplishments of the Miller lab in this project included: (1) Development of algorithms for analysis of the Hg-proteomic mass spectrometry data to identify mercury adducted peptides and other trends in the data. (2) Investigation of the role of mer operon proteins in scavenging Hg(II) from other mer pathway proteins as a means of protecting cellular proteins from damage.

  16. Identification of multiple mercury sources to stream sediments near Oak Ridge, TN, USA

    SciTech Connect (OSTI)

    Donovan, Patrick M.; Blum, Joel D.; Demers, Jason D.; Gu, Baohua; Brooks, Scott C.; Peryam, John

    2014-03-03

    In this paper, sediments were analyzed for total Hg concentration (THg) and isotopic composition from streams and rivers in the vicinity of the Y-12 National Security Complex (Y12) in Oak Ridge, TN (USA). In the stream directly draining Y12, where industrial releases of mercury (Hg) have been documented, high THg (3.26 to 60.1 μg/g) sediments had a distinct Hg isotopic composition (δ202Hg of 0.02 ± 0.15‰ and Δ199Hg of -0.07 ± 0.03‰; mean ± 1SD, n=12) compared to sediments from relatively uncontaminated streams in the region (δ202Hg = -1.40 ± 0.06‰ and Δ199Hg of –0.26 ± 0.03‰; mean ± 1SD, n=6). Additionally, several streams that are nearby but do not drain Y12 had sediments with intermediate THg (0.06 to 0.21 μg/g) and anomalous δ202Hg (as low as -5.07‰). We suggest that the low δ202Hg values in these sediments provide evidence for the contribution of an additional Hg source to sediments, possibly derived from atmospheric deposition. In sediments directly downstream of Y12 this third Hg source is not discernible and the Hg isotopic composition can be largely explained by the mixing of low THg sediments with high THg sediments contaminated by Y12 discharges.

  17. Trends in anthropogenic mercury emissions in China from 1995 to 2003

    SciTech Connect (OSTI)

    Ye Wu; Shuxiao Wang; David G. Streets; Jiming Hao; Melissa Chan; Jingkun Jiang

    2006-09-01

    We have developed multiple-year inventories of anthropogenic mercury emissions in China for 1995 through 2003. It is estimated that total Hg emissions from all anthropogenic sources increased at an average annual rate of 2.9% during the period 1995-2003, reaching 696 ({+-}307) t in 2003, with a speciation split of 395 t of Hg{sup 0}, 230 t of Hg{sup 2+}, and 70 t of particulate mercury, Hg{sup p}. Nonferrous metals smelting and coal combustion continue to be the two leading mercury sources in China, as nonferrous metals production and coal consumption keep increasing. Nonferrous metals smelting and coal combustion together contributed {approximately}80% of total Hg emissions during the past decade. Hg emissions from coal combustion increased from 202 t in 1995 to 257 t in 2003 at an average annual rate of 3.0%. Among all of the coal consumption sectors, the power sector is the leading one in Hg emissions growth, up by 5.9% annually. Hg emissions from nonferrous metals smelting increased from 230 t in 1995 to 321 t in 2003 at an average annual rate of 4.2%. Although Hg emissions related to gold smelting decreased since 1996, other nonferrous metals such as zinc, lead, and copper contributed significant Hg growth at annual rates of 8.5%, 13.0%, and 6.9%, respectively. At provincial level, the trends of Hg emissions show significant variation. The uncertainty level decreased from {+-}78% (95% confidence interval) in the estimate of total emissions in 1995, to {+-}44% in 2003. This is primarily attributed to the decreased emissions from those Hg sources with the largest uncertainty in both activity levels and emission factors, such as artisanal gold smelting, mercury mining, and battery/fluorescent lamp production. 36 refs., 2 figs., 4 tabs.

  18. The effects of a stannous chloride-based water treatment system in a mercury contaminated stream

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mathews, Teresa J.; Looney, Brian B.; Smith, John G.; Miller, Carrie L.; Peterson, Mark J.; Bryan, A. Lawrence; Southworth, George R.

    2015-06-09

    Remediation of mercury (Hg)-contaminated watersheds is often challenging because of the complex nature of Hg biogeochemistry. Stream ecosystems have been shown to be particularly susceptible to Hg contamination and bioaccumulation in fish. Decreasing total Hg loading to stream systems, however, has shown variable performance in decreasing Hg concentrations in fish tissues. In this study, we assess the impacts of an innovative treatment system in reducing releases of Hg to a small stream system in the southeastern United States. The treatment system, installed in 2007, removes Hg from water using tin (Sn) (II) chloride followed by air stripping. Mercury concentrations inmore » the receiving stream, Tims Branch, decreased from > 100 to ~10 ng/L in the four years following treatment, and Hg body burdens in redfin pickerel (Esox americanus) decreased by 70 % at the most contaminated site. Tin concentrations in water and fish increased significantly in the tributary leading to Tims Branch, but concentrations remain below levels of concern for human health or ecological risks. While other studies have shown that Sn may be environmentally methylated and methyltin can transfer its methyl group to Hg, results from our field studies and sediment incubation experiments suggest that the added Sn to the Tims Branch watershed is not contributing to MeHg production and bioaccumulation. The stannous chloride treatment system installed at Tims Branch was effective at removing Hg inputs and reducing Hg bioaccumulation in the stream with minimal impacts on the environment due to the increased Sn in the system.« less

  19. Identification of multiple mercury sources to stream sediments near Oak Ridge, TN, USA

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Donovan, Patrick M.; Blum, Joel D.; Demers, Jason D.; Gu, Baohua; Brooks, Scott C.; Peryam, John

    2014-03-03

    In this paper, sediments were analyzed for total Hg concentration (THg) and isotopic composition from streams and rivers in the vicinity of the Y-12 National Security Complex (Y12) in Oak Ridge, TN (USA). In the stream directly draining Y12, where industrial releases of mercury (Hg) have been documented, high THg (3.26 to 60.1 μg/g) sediments had a distinct Hg isotopic composition (δ202Hg of 0.02 ± 0.15‰ and Δ199Hg of -0.07 ± 0.03‰; mean ± 1SD, n=12) compared to sediments from relatively uncontaminated streams in the region (δ202Hg = -1.40 ± 0.06‰ and Δ199Hg of –0.26 ± 0.03‰; mean ± 1SD,more » n=6). Additionally, several streams that are nearby but do not drain Y12 had sediments with intermediate THg (0.06 to 0.21 μg/g) and anomalous δ202Hg (as low as -5.07‰). We suggest that the low δ202Hg values in these sediments provide evidence for the contribution of an additional Hg source to sediments, possibly derived from atmospheric deposition. In sediments directly downstream of Y12 this third Hg source is not discernible and the Hg isotopic composition can be largely explained by the mixing of low THg sediments with high THg sediments contaminated by Y12 discharges.« less

  20. Recovery of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1988-01-01

    A process for electrolytically recovering mercury from mercury compounds is provided. In one embodiment, Hg is recovered from Hg.sub.2 Cl.sub.2 employing as the electrolyte solution a mixture of HCl and H.sub.2 O. In another embodiment, Hg is electrolytically recovered from HgO wherein the electrolyte solution is comprised of glacial acetic acid and H.sub.2 O. Also provided is an apparatus for producing isotopically enriched mercury compounds in a reactor and then transporting the dissolved compounds into an electrolytic cell where mercury ions are electrolytically reduced and elemental mercury recovered from the mercury compounds.

  1. Recovery of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1991-01-01

    A process for electrolytically recovering mercury from mercury compounds is provided. In one embodiment, Hg is recovered from Hg.sub.2 Cl.sub.2 employing as the electrolyte solution a mixture of HCl and H.sub.2 O. In another embodiment, Hg is electrolytically recovered from HgO wherein the electrolyte solution is comprised of glacial acetic acid and H.sub.2 O. Also provided is an apparatus for producing isotopically enriched mercury compounds in a reactor and then transporting the dissolved compounds into an electrolytic cell where mercury ions are electrolytically reduced and elemental mercury recovered from the mercury compounds.

  2. Obtaining accurate amounts of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1987-01-01

    A process for obtaining pre-determined, accurate rate amounts of mercury. In one embodiment, predetermined, precise amounts of Hg are separated from HgO and plated onto a cathode wire. The method for doing this involves dissolving a precise amount of HgO which corresponds to a pre-determined amount of Hg desired in an electrolyte solution comprised of glacial acetic acid and H.sub.2 O. The mercuric ions are then electrolytically reduced and plated onto a cathode producing the required pre-determined quantity of Hg. In another embodiment, pre-determined, precise amounts of Hg are obtained from Hg.sub.2 Cl.sub.2. The method for doing this involves dissolving a precise amount of Hg.sub.2 Cl.sub.2 in an electrolyte solution comprised of concentrated HCl and H.sub.2 O. The mercurous ions in solution are then electrolytically reduced and plated onto a cathode wire producing the required, pre-determined quantity of Hg.

  3. Recovery of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1989-01-01

    A process for electrolytically recovering mercury from mercury compounds is provided. In one embodiment, Hg is recovered from Hg.sub.2 Cl.sub.2 employing as the electrolyte solution a mixture of HCl and H.sub.2 O. In another embodiment, Hg is electrolytically recovered from HgO wherein the electrolyte solution is comprised of glacial acetic acid and H.sub.2 O. Also provided is an apparatus for producing isotopically enriched mercury compounds in a reactor and then transporting the dissolved compounds into an electrolytic cell where mercury ions are electrolytically reduced and elemental mercury recovered from the mercury compounds.

  4. Superdeformation in the mercury nuclei

    SciTech Connect (OSTI)

    Janssens, R.V.F.; Carpenter, M.P.; Fernandez, P.B.; Moore, E.F.; Ahmad, I.; Khoo, T.L.; Wolfs, F.L.H. ); Drigert, M.W. ); Ye, D.; Beard, K.B.; Garg, U.; Reviol, W. ); Bearden, I.G.; Benet, P.; Daly, P.J.; Grabowski, Z.W. )

    1990-01-01

    We shall first summarize the present experimental situation concerning {sup 192}Hg, the nucleus regarded as the analog of {sup 152}Dy for this superdeformation (SD) region in that gaps are calculated to occur at large deformation for Z = 80 and N = 112. Proton and neutron excitations out of the {sup 192}Hg core will then be reviewed with particular emphasis on {sup 191}Hg and {sup 193}Tl. The presentation will conclude with a brief discussion on limits of the SD region for neutron deficient Hg nuclei. 26 refs., 10 figs.

  5. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... of the SOL plasma density was obtained. (C) 2009 Elsevier B.V. All rights reserved. ...

  6. Search for: All records | SciTech Connect

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    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... of the phase transformation behavior responsible for the rich new physical ...

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    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... Kondo effect and non-Fermi-liquid behavior in Dirac and Weyl semimetals Principi, ...

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    ... Sandia Site Office Savannah River Ecology Laboratory (SREL), Aiken, SC (United ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ...

  9. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    USDOE Office of Fossil Energy (FE) (United States) USDOE Office of Hearings and Appeals (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United...

  10. DOE/SC0007014-Final

    SciTech Connect (OSTI)

    Miller, Susan M.

    2014-09-14

    Hg is a wide-spread contaminant in the environment and is toxic in all of its various forms. Organomercurials (RHg+) and mercuric ion (Hg2+) directly inactivate proteins by binding to their cysteine or selenocysteine residues. In our previous collaborative project involving the Summers, Miller and Lipton laboratories, we developed a high-throughput, mass spectrometry-based global proteomics approach using the 7 stable isotopes of Hg to identify proteins from phenylmercury-exposed E. coli cells that form stable PhHg-adducts. The two overall objectives of this subsequent collaborative project were (1) to expand our novel organomercury-proteomics capability for use with inorganic ionic (HgX2) exposure and (2) to use this new capability to identify Hg-protein adducts in methylating and non-methylating Desulfovibrio exposed to inorganic ionic HgX2 and test whether those identified uniquely in methylating bacteria are involved in the methylation pathway. The specific objectives and accomplishments of the Miller lab in this project included: Development of algorithms for analysis of the Hg-proteomic mass spectrometry data to identify and quantify Hg-adducted peptides and other trends in the data.

  11. Dialight Lumidrives formerly Lumidrives Ltd | Open Energy Information

    Open Energy Info (EERE)

    Lumidrives Ltd) Place: England, United Kingdom Zip: HG5 8LF Product: Manufacturers of LED technology for architectural and exterior lighting application. References:...

  12. ILC Treatment of JLab Cavity Garners Exciting Result | Jefferson...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    https:www.jlab.orgnewsarticlesilc-treatment-jlab-cavity-garners-exciting-result ILC Treatment of JLab Cavity Garners Exciting Result Accelerator cavity HG-6 was...

  13. Search for: All records | SciTech Connect

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    USDOE Office of Fissile Materials Disposition (MD) (United States) USDOE Office of Fossil Energy (FE) (United States) USDOE Office of Hearings and Appeals (HG) (United...

  14. Recovery of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1989-11-07

    A process for electrolytically recovering mercury from mercury compounds is provided. In one embodiment, Hg is recovered from Hg[sub 2]Cl[sub 2] employing as the electrolyte solution a mixture of HCl and H[sub 2]O. In another embodiment, Hg is electrolytically recovered from HgO wherein the electrolyte solution is comprised of glacial acetic acid and H[sub 2]O. Also provided is an apparatus for producing isotopically enriched mercury compounds in a reactor and then transporting the dissolved compounds into an electrolytic cell where mercury ions are electrolytically reduced and elemental mercury recovered from the mercury compounds. 3 figs.

  15. Obtaining accurate amounts of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1987-07-07

    A process is described for obtaining pre-determined, accurate rate amounts of mercury. In one embodiment, predetermined, precise amounts of Hg are separated from HgO and plated onto a cathode wire. The method for doing this involves dissolving a precise amount of HgO which corresponds to a pre-determined amount of Hg desired in an electrolyte solution comprised of glacial acetic acid and H[sub 2]O. The mercuric ions are then electrolytically reduced and plated onto a cathode producing the required pre-determined quantity of Hg. In another embodiment, pre-determined, precise amounts of Hg are obtained from Hg[sub 2]Cl[sub 2]. The method for doing this involves dissolving a precise amount of Hg[sub 2]Cl[sub 2] in an electrolyte solution comprised of concentrated HCl and H[sub 2]O. The mercurous ions in solution are then electrolytically reduced and plated onto a cathode wire producing the required, pre-determined quantity of Hg. 1 fig.

  16. Recovery of mercury from mercury compounds via electrolytic methods

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1991-06-18

    A process for electrolytically recovering mercury from mercury compounds is provided. In one embodiment, Hg is recovered from Hg[sub 2]Cl[sub 2] employing as the electrolyte solution a mixture of HCl and H[sub 2]O. In another embodiment, Hg is electrolytically recovered from HgO wherein the electrolyte solution is comprised of glacial acetic acid and H[sub 2]O. Also provided is an apparatus for producing isotopically enriched mercury compounds in a reactor and then transporting the dissolved compounds into an electrolytic cell where mercury ions are electrolytically reduced and elemental mercury recovered from the mercury compounds. 3 figures.

  17. Tax Credits, Rebates & Savings | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    Gas & Electric- Residential Energy Efficiency Loan Program The Holyoke Gas & Electric (HG&E) Residential Energy Efficiency Program provides residential customers with loans to...

  18. Mercury Vapor At Lassen Volcanic National Park Area (Varekamp...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown References J. C. Varekamp, P. R. Buseck (1983) Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal Areas Additional...

  19. Mercury Vapor At Vale Hot Springs Area (Varekamp & Buseck, 1983...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown References J. C. Varekamp, P. R. Buseck (1983) Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal Areas Additional...

  20. Mercury Vapor At Breitenbush Hot Springs Area (Varekamp & Buseck...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown References J. C. Varekamp, P. R. Buseck (1983) Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal Areas Additional...

  1. Mercury Vapor At Valley Of Ten Thousand Smokes Region Area (Kodosky...

    Open Energy Info (EERE)

    on air-dried ( < 80 mesh fraction) samples using the Jerome Instrument 301 Au-film Hg degrees detector. References Lawrence G. Kodosky (1989) Surface Mercury Geochemistry As...

  2. Soil Sampling At Valley Of Ten Thousand Smokes Region Area (Kodosky...

    Open Energy Info (EERE)

    on air-dried ( < 80 mesh fraction) samples using the Jerome Instrument 301 Au-film Hg degrees detector. References Lawrence G. Kodosky (1989) Surface Mercury Geochemistry As...

  3. Mercury Vapor At Mickey Hot Springs Area (Varekamp & Buseck,...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown References J. C. Varekamp, P. R. Buseck (1983) Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal Areas Additional...

  4. Mercury Vapor At Desert Peak Area (Varekamp & Buseck, 1983) ...

    Open Energy Info (EERE)

    Usefulness useful DOE-funding Unknown References J. C. Varekamp, P. R. Buseck (1983) Hg Anomalies In Soils- A Geochemical Exploration Method For Geothermal Areas Additional...

  5. Tax Credits, Rebates & Savings | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Gas & Electric- Residential Energy Conservation Loan Program The Holyoke Gas & Electric (HG&E) Residential Energy Conservation Program provides residential customers with loans to...

  6. Assumption to the Annual Energy Outlook 2014 - Industrial Demand...

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    AEO2014. Pollutants covered by Boiler MACT include the hazardous air pollutants (HAP), hydrogen chloride (HCI), mercury (HG), dioxinfuran, carbon monoxide (CO),and particulate...

  7. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    (United States) USDOE Office of Hearings and Appeals (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United States) USDOE Office of Indian Energy...

  8. Method for isotope enrichment of mercury-196 by selective photoionization

    DOE Patents [OSTI]

    Paisner, Jeffrey A.; Crane, John K.

    1988-01-01

    A method is provided for selectively photoionizing .sup.196 Hg atoms in a vapor utilizing a three or four-step photoionization process.

  9. DOE/NETL-2010/???? DOE/NETL-341/013113

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    gpm Gallons per minute Hg Mercury HGCU Hot-gas-cleanup unit HP High pressure HRSG Heat recovery steam generator IGCC Integrated gasification combined cycle ISO International...

  10. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... dispersion relations and a unitary isobar model, which give consistent results. ...

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... Phase relations in the Fe-FeSi system at high pressures and temperatures Fischer, Rebecca ...

  12. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United ... such as distance-redshift relations will pin down the mechanism driving the ...

  13. BOA-2012-00185-CResponse

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    a written appeal to the Director, Office of Hearings and Appeals, at HG-1IL'Enfant Plaza Building, Department of Energy, 1000 Independence Avenue, SW, Washington, DC...

  14. Probing Mercury's Partnering Preferences

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of different atoms for the mercuric ion, Hg2+, is critical to understanding its toxicity, bioavailability, transport, and environmental fate. Key Challenges: The relative...

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... States) USDOE Office of Hearings and Appeals (HG) (United States) USDOE Office of Human Resources and Administration (HR) (United States) USDOE Office of Indian Energy Policy and ...

  16. Holyoke Gas & Electric- Residential Energy Conservation Loan Program

    Broader source: Energy.gov [DOE]

    The Holyoke Gas & Electric (HG&E) Residential Energy Conservation Program provides residential customers with loans to help make energy saving improvements to eligible homes. The loan...

  17. PILOT-AND FULL-SCALE DEMONSTRATION OF ADVANCED MERCURY CONTROL TECHNOLOGIES FOR LIGNITE-FIRED POWER PLANTS

    SciTech Connect (OSTI)

    Steven A. Benson; Charlene R. Crocker; Kevin C. Galbreath; Jay R. Gunderson; Michael J. Holmes; Jason D. Laumb; Jill M. Mackenzie; Michelle R. Olderbak; John H. Pavlish; Li Yan; Ye Zhuang

    2005-02-01

    The overall objective of the project was to develop advanced innovative mercury control technologies to reduce mercury emissions by 50%-90% in flue gases typically found in North Dakota lignite-fired power plants at costs from one-half to three-quarters of current estimated costs. Power plants firing North Dakota lignite produce flue gases that contain >85% elemental mercury, which is difficult to collect. The specific objectives were focused on determining the feasibility of the following technologies: Hg oxidation for increased Hg capture in dry scrubbers, incorporation of additives and technologies that enhance Hg sorbent effectiveness in electrostatic precipitators (ESPs) and baghouses, the use of amended silicates in lignite-derived flue gases for Hg capture, and the use of Hg adsorbents within a baghouse. The approach to developing Hg control technologies for North Dakota lignites involved examining the feasibility of the following technologies: Hg capture upstream of an ESP using sorbent enhancement, Hg oxidation and control using dry scrubbers, enhanced oxidation at a full-scale power plant using tire-derived fuel and oxidizing catalysts, and testing of Hg control technologies in the Advanced Hybrid{trademark} filter.

  18. Modeling CO{sub 2}-Brine-Rock Interaction Including Mercury and H{sub 2}S Impurities in the Context of CO{sub 2} Geologic Storage

    SciTech Connect (OSTI)

    Spycher, N.; Oldenburg, C.M.

    2014-01-01

    This study uses modeling and simulation approaches to investigate the impacts on injectivity of trace amounts of mercury (Hg) in a carbon dioxide (CO{sub 2}) stream injected for geologic carbon sequestration in a sandstone reservoir at ~2.5 km depth. At the range of Hg concentrations expected (7-190 ppbV, or ~ 0.06-1.6 mg/std.m{sup 3}CO{sub 2}), the total volumetric plugging that could occur due to complete condensation of Hg, or due to complete precipitation of Hg as cinnabar, results in a very small porosity change. In addition, Hg concentration much higher than the concentrations considered here would be required for Hg condensation to even occur. Concentration of aqueous Hg by water evaporation into CO{sub 2} is also unlikely because the higher volatility of Hg relative to H{sub 2}O at reservoir conditions prevents the Hg concentration from increasing in groundwater as dry CO{sub 2} sweeps through, volatilizing both H{sub 2}O and Hg. Using a model-derived aqueous solution to represent the formation water, batch reactive geochemical modeling show that the reaction of the formation water with the CO{sub 2}-Hg mixture causes the pH to drop to about 4.7 and then become buffered near 5.2 upon reaction with the sediments, with a negligible net volume change from mineral dissolution and precipitation. Cinnabar (HgS(s)) is found to be thermodynamically stable as soon as the Hg-bearing CO{sub 2} reacts with the formation water which contains small amounts of dissolved sulfide. Liquid mercury (Hg(l)) is not found to be thermodynamically stable at any point during the simulation. Two-dimensional radial reactive transport simulations of CO{sub 2} injection at a rate of 14.8 kg/s into a 400 m-thick formation at isothermal conditions of 106°C and average pressure near 215 bar, with varying amounts of Hg and H{sub 2}S trace gases, show generally that porosity changes only by about ±0.05% (absolute, i.e., new porosity = initial porosity ±0.0005) with Hg predicted to readily

  19. Methods for dispensing mercury into devices

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1987-04-28

    A process for dispensing mercury into devices which requires mercury. Mercury is first electrolytically separated from either HgO or Hg.sub.2 Cl.sub.2 and plated onto a cathode wire. The cathode wire is then placed into a device requiring mercury.

  20. Methods for dispensing mercury into devices

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1987-04-28

    A process is described for dispensing mercury into devices which requires mercury. Mercury is first electrolytically separated from either HgO or Hg[sub 2]Cl[sub 2] and plated onto a cathode wire. The cathode wire is then placed into a device requiring mercury. 2 figs.

  1. Photochemical Oxidation of Dissolved Elemental Mercury by Carbonate Radicals in Water

    SciTech Connect (OSTI)

    He, Feng; Zhao, Wenrong; Liang, Liyuan; Gu, Baohua

    2014-01-01

    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 in natural freshwaters containing dissolved organic matter (DOM) and carbonate. Here, we evaluate Hg(0) photooxidation rates affected by various reactive ionic species [e.g., DOM, HCO3-, NO3-] and free radicals in a creek water and a phosphate buffer solution (pH=8) under simulated solar irradiation. We report a high Hg(0) photooxidation rate (k = 1.44 h-1) in the presence of both HCO3- and NO3-, whereas HCO3-, NO3-, or DOM alone increased the oxidation rate slightly (k = 0.1 0.17 h-1). Using scavengers and enhancers for singlet oxygen (1O2) and hydroxyl (HO ) radicals, as well as electron paramagnetic resonance spectroscopy, we identify that carbonate radicals (CO3 -) primarily drive the Hg(0) photooxidation, whereas addition of DOM resulted in a 2-fold decrease in Hg(0) oxidation. This study identifies an unrecognized pathway of Hg(0) photooxidation by CO3 - radicals and the inhibitory effect of DOM, which could be important in assessing Hg transformation and fate in water containing carbonate such as hard water and seawater.

  2. Photochemical Oxidation of Dissolved Elemental Mercury by Carbonate Radicals in Water

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    He, Feng; Zhao, Weirong; Liang, Liyuan; Gu, Baohua

    2014-11-11

    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 in natural freshwaters containing dissolved organic matter (DOM) and carbonate. Here, we evaluate Hg(0) photooxidation rates affected by various reactive ionic species [e.g., DOM, CO32-, NO3-] and free radicals in a creek water and a phosphate buffer solution (pH=8) under simulated solar irradiation. We report a high Hg(0) photooxidation rate (k = 1.44 h-1) in the presence of both HCO32- and NO3-, whereas HCO32-,more » NO3-, or DOM alone increased the oxidation rate slightly (k = 0.1 0.17 h-1). Using scavengers and enhancers for singlet oxygen (1O2) and hydroxyl (HO∙ ) radicals, as well as electron paramagnetic resonance spectroscopy, we identify that carbonate radicals (CO3 ∙-) primarily drive the Hg(0) photooxidation, whereas addition of DOM resulted in a 2-fold decrease in Hg(0) oxidation. This study identifies an unrecognized pathway of Hg(0) photooxidation by CO3 ∙- radicals and the inhibitory effect of DOM, which could be important in assessing Hg transformation and fate in water containing carbonate such as hard water and seawater.« less

  3. X-ray fluorescence mapping of mercury on suspended mineral particles and diatoms in a contaminated freshwater system

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gu, B.; Mishra, B.; Miller, C.; Wang, W.; Lai, B.; Brooks, S. C.; Kemner, K. M.; Liang, L.

    2014-09-30

    Mercury (Hg) bioavailability and geochemical cycling is affected by its partitioning between the aqueous and particulate phases. We applied a synchrotron-based X-ray fluorescence (XRF) microprobe to visualize and quantify directly the spatial localization of Hg and its correlations with other elements of interest on suspended particles from a Hg-contaminated freshwater system. Up to 175 μg g−1 Hg is found on suspended particles, but less than 0.01% is in the form of methylmercury. Mercury is heterogeneously distributed among phytoplankton (e.g., diatoms) and mineral particles that are rich in iron oxides and natural organic matter (NOM). The diatom-bound Hg is mostly foundmore » on outer surfaces of the cells, suggesting passive sorption of Hg on diatoms. Our results indicate that localized sorption of Hg onto suspended particles, including diatoms and NOM-coated oxide minerals, may play an important role in affecting the partitioning, reactivity, and biogeochemical cycling of Hg in natural aquatic environments.« less

  4. Photochemical oxidation of dissolved elemental mercury by carbonate radicals in water

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    He, Feng; Gu, Baohua; Zhao, Weirong; Liang, Liyuan

    2014-11-11

    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 (CO32-) in natural freshwaters. Here, we evaluate Hg(0) photooxidation rates affected by reactive ionic species (e.g., DOM, CO32-, and NO3–) 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 presencemore » of both CO32- and NO3- than in the presence of CO32-, NO3-, or DOM alone (k = 0.1–0.17 h-1). Using scavengers and enhancers for singlet oxygen (1O2) and hydroxyl (HO•) radicals, as well as electron paramagnetic resonance spectroscopy, we found that carbonate radicals (CO3•-) primarily drive Hg(0) photooxidation. The addition of DOM to the solution of CO32- and NO3- decreased the oxidation rate by half. This study identifies an unrecognized pathway of Hg(0) photooxidation by CO3•- 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.« less

  5. In situ remediation technologies for mercury-contaminated soil

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    He, Feng; Gao, Jie; Pierce, Eric; Strong, P. J.; Wang, Hailong; Liang, Liyuan

    2015-04-09

    A pollutant that poses significant risks to humans and the environment is mercury from anthropogenic activities. In soils, mercury remediation can be technically challenging and costly, depending on the subsurface mercury distribution, the types of mercury species, and the regulatory requirements. Our paper introduces the chemistry of mercury and its implications for in situ mercury remediation, which is followed by a detailed discussion of several in situ Hg remediation technologies in terms of applicability, cost, advantages, and disadvantages. The effect of Hg speciation on remediation performance, as well as Hg transformation during different remediation processes, was detailed. Thermal desorption, electrokinetic,more » and soil flushing/washing treatments are removal technologies that mobilize and capture insoluble Hg species, while containment, solidification/stabilization, and vitrification immobilize Hg by converting it to less soluble forms. We also discussed two emerging technologies, phytoremediation and nanotechnology, in this review.« less

  6. In situ remediation technologies for mercury-contaminated soil

    SciTech Connect (OSTI)

    He, Feng; Gao, Jie; Pierce, Eric; Strong, P. J.; Wang, Hailong; Liang, Liyuan

    2015-04-09

    A pollutant that poses significant risks to humans and the environment is mercury from anthropogenic activities. In soils, mercury remediation can be technically challenging and costly, depending on the subsurface mercury distribution, the types of mercury species, and the regulatory requirements. Our paper introduces the chemistry of mercury and its implications for in situ mercury remediation, which is followed by a detailed discussion of several in situ Hg remediation technologies in terms of applicability, cost, advantages, and disadvantages. The effect of Hg speciation on remediation performance, as well as Hg transformation during different remediation processes, was detailed. Thermal desorption, electrokinetic, and soil flushing/washing treatments are removal technologies that mobilize and capture insoluble Hg species, while containment, solidification/stabilization, and vitrification immobilize Hg by converting it to less soluble forms. We also discussed two emerging technologies, phytoremediation and nanotechnology, in this review.

  7. Evaluation of Cavitation-Erosion Resistance of 316LN Stainless Steel in Mercury Containing Metallic Solutes

    SciTech Connect (OSTI)

    Pawel, Steven J; Mansur, Louis K

    2006-08-01

    Room temperature cavitation tests of vacuum annealed type 316LN stainless steel were performed in pure Hg and in Hg with various amounts of metallic solute to evaluate potential mitigation of erosion/wastage. Tests were performed using an ultrasonic vibratory horn with specimens attached at the tip. All of the solutes examined, which included 5 wt% In, 10 wt% In, 4.4 wt% Cd, 2 wt% Ga, and a mixture that included 1 wt% each of Pb, Sn, and Zn, were found to increase cavitation-erosion as measured by increased weight loss and/or surface profile development compared to exposures for the same conditions in pure Hg. Qualitatively, each solute appeared to increase the post-test wetting tenacity of the Hg solutions and render the Hg mixture susceptible to manipulation of droplet shape.

  8. JV Task 5 - Evaluation of Residual Oil Fly Ash As A Mercury Sorbent For Coal Combustion Flue Gas

    SciTech Connect (OSTI)

    Robert Patton

    2006-12-31

    The mercury adsorption capacity of a residual oil fly ash (ROFA) sample collected form Florida Power and Light Company's Port Everglades Power Plant was evaluated using a bituminous coal combustion flue gas simulator and fixed-bed testing protocol. A size-segregated (>38 {micro}g) fraction of ROFA was ground to a fine powder and brominated to potentially enhance mercury capture. The ROFA and brominated-ROFA were ineffective in capturing or oxidizing the Hg{sup 0} present in a simulated bituminous coal combustion flue gas. In contrast, a commercially available DARCO{reg_sign} FGD initially adsorbed Hg{sup 0} for about an hour and then catalyzed Hg{sup 0} oxidation to produce Hg{sup 2+}. Apparently, the unburned carbon in ROFA needs to be more rigorously activated in order for it to effectively capture and/or oxidize Hg{sup 0}.

  9. Carbon Molecular Sieve Membranes for High Performance Gas Separations

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lee, Pyung-Soo; Bhave, Ramesh R

    2016-01-01

    Thin carbon molecular sieve membranes (more »performance characteristics were obtained using 20 cP phenolic resin solutions. The fabricated CMSM showed good separation factor for He/N2 (462), CO2/N2 (97), and O2/N2 (15.4). As the viscosity of polymer precursor solution was reduced from 20 cP to 15 cP, gas permeance values almost doubled with somewhat lower separation factor He/N2 (156), CO2/N2 (88), and O2/N2 (7.7).« less

  10. Determination of the potential for release of mercury from combustion product amended soils: Part 1 - Simulations of beneficial use

    SciTech Connect (OSTI)

    Mae Sexauer Gustin; Jody Ericksen; George C. Fernandez

    2008-05-15

    This paper describes a project that assessed the potential for mercury (Hg) release to air and water from soil amended with combustion products to simulate beneficial use. Combustion products (ash) derived from wood, sewage sludge, subbituminous coal, and a subbituminous coal-petroleum coke mixture were added to soil as agricultural supplements, soil stabilizers, and to develop low permeability surfaces. Hg release was measured from the latter when intact and after it was broken up and mixed into the soil. Air-substrate Hg exchange was measured for all materials six times over 24 hr, providing data that reflected winter, spring, summer, and fall meteorological conditions. Dry deposition of atmospheric Hg and emission of Hg to the atmosphere were both found to be important fluxes. Measured differences in seasonal and diel (24 hr) fluxes demonstrated that to establish an annual estimate of air-substrate flux from these materials data on both of these time steps should be collected. Air-substrate exchange was highly correlated with soil and air temperature, as well as incident light. Hg releases to the atmosphere from coal and wood combustion product-amended soils to simulate an agricultural application were similar to that measured for the unamended soil, whereas releases to the air for the sludge-amended materials were higher. Hg released to soil solutions during the Synthetic Precipitation Leaching Procedure for ashamended materials was higher than that released from soil alone. On the basis of estimates of annual releases of Hg to the air from the materials used, emissions from coal and wood ash-amended soil to simulate an agricultural application could simply be re-emission of Hg deposited by wet processes from the atmosphere; however, releases from sludge-amended materials and those generated to simulate soil stabilization and disturbed low-permeability pads include Hg indigenous to the material. 37 refs., 5 figs., 4 tabs.

  11. Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of pi-pi, CH/pi, and SH/pi Interactions

    SciTech Connect (OSTI)

    Sumpter, Bobby G; Sherrill, David; Sinnokrot, Mutasem O; Marshall, Michael S.; Hohenstein, Edward G.; Walker, Ross; Gould, Ian R

    2009-01-01

    Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechani- cal potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH4 complex, and the benzene-H2S complex. All of the force fields are semi-quantitatively correct, but none of them is consistently reliable quantitatively. Re-optimization of Lennard-Jones parameters and symmetry-adapted perturbation theory analysis for the benzene dimer suggests that better agreement cannot be expected unless more flexible functional forms (particularly for the electrostatic contributions)are employed for the empirical force fields.

  12. Source Selection Guide

    Office of Environmental Management (EM)

    Department of Energy Sour Gas Streams Safe for Carbon Sequestration, DOE-Sponsored Study Shows Sour Gas Streams Safe for Carbon Sequestration, DOE-Sponsored Study Shows September 23, 2010 - 1:00pm Addthis Washington, D.C. -- Gas streams containing high levels of both carbon dioxide (CO2) and hydrogen sulfide (H2S) can be safely used for carbon capture and storage (CCS), according to results from a field test completed by the Plains CO2 Reduction (PCOR) Partnership. The test by PCOR--one of

  13. Sensitivity to methylmercury toxicity is enhanced in oxoguanine glycosylase 1 knockout murine embryonic fibroblasts and is dependent on cellular proliferation capacity

    SciTech Connect (OSTI)

    Ondovcik, Stephanie L.; Tamblyn, Laura; McPherson, John Peter; Wells, Peter G.

    2013-07-01

    Methylmercury (MeHg) is a persistent environmental contaminant with potent neurotoxic action for which the underlying molecular mechanisms remain to be conclusively delineated. Our objectives herein were twofold: first, to corroborate our previous findings of an increased sensitivity of spontaneously-immortalized oxoguanine glycosylase 1-null (Ogg1{sup ?/?}) murine embryonic fibroblasts (MEFs) to MeHg through generation of Simian virus 40 (SV40) large T antigen-immortalized wild-type and Ogg1{sup ?/?} MEFs; and second, to determine whether MeHg toxicity is proliferation-dependent. As with the spontaneously-immortalized cells used previously, the SV40 large T antigen-immortalized cells exhibited similar tendencies to undergo MeHg-initiated cell cycle arrest, with increased sensitivity in the Ogg1{sup ?/?} MEFs as measured by clonogenic survival and DNA damage. Compared to exponentially growing cells, those seeded at a higher density exhibited compromised proliferation, which proved protective against MeHg-mediated cell cycle arrest and induction of DNA double strand breaks (DSBs), measured by phosphorylation of the core histone H2A variant (H2AX) on serine 139 (?H2AX), and by its functional confirmation by micronucleus assessment. This enhanced sensitivity of Ogg1{sup ?/?} MEFs to MeHg toxicity using discrete SV40 immortalization corroborates our previous studies, and suggests a novel role for OGG1 in minimizing MeHg-initiated DNA lesions that trigger replication-associated DSBs. Furthermore, proliferative capacity may determine MeHg toxicity in vivo and in utero. Accordingly, variations in cellular proliferative capacity and interindividual variability in repair activity may modulate the risk of toxicological consequences following MeHg exposure. - Highlights: SV40 large T antigen-immortalized Ogg1{sup ?/?} cells are more sensitive to MeHg. Sensitivity to MeHg is dependent on cellular proliferation capacity. OGG1 maintains genomic integrity following MeHg

  14. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Balakirev, Fedor F. (2) Betts, J (2) Hofler, Thomas J. (2) Liang, Ruixing (2) McDonald, Ross David (2) Mielke, C H (2) Mitchell, J N (2) Mitchell, Jeremy N. (2) Ramos, M (2) ...

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... the impurity site exists for all N > 2. The approach removes the pathology in the standard EOM for N 2, and has the same level of applicability as non-crossing approximation. ...

  16. Testing of a Continuous Sampling Mercury CEM at the EPA-Rotary Kiln Incinerator Simulator Facility

    SciTech Connect (OSTI)

    D.P. Baldwin; S.J. Bajic; D.E. Eckels; D.S. Zamzow

    2002-04-12

    This report has been prepared to document the performance of the continuous sampling mercury monitoring system developed by Ames Laboratory for use as a continuous emission monitor (CEM). This work was funded by the U.S. Department of Energy, Office of Environmental Management, Office of Science and Technology, through the Mixed Waste Focus Area. The purpose of the project is to develop instrumentation and methods for spectroscopic field-monitoring applications. During FY01 this included continued development and testing of an echelle spectrometer system for the detection of mercury (Hg) by atomic absorption. Due to the relatively poor limits of detection for Hg by optical emission techniques, the CEM has been designed for the detection of elemental Hg by optical absorption. The sampling system allows continuous introduction of stack gas into the CEM for analysis of elemental and total Hg in the gas stream. A heated pyrolysis tube is used in this system to convert oxidized Hg compounds to elemental Hg prior to analysis for total Hg. The pyrolysis tube is bypassed to measure elemental Hg. The CEM is designed to measure the elemental Hg concentration of the gas sample, measure the total Hg concentration, perform a zero check (analysis of room air), and then re-zero the system (to correct for any instrumental drift that occurs over time). This is done in an automated, sequential measurement cycle to provide continuous monitoring of Hg concentrations in the stack gas. The continuous sampling Hg CEM was tested at the EPA-Rotary Kiln in Durham, NC at the beginning of FY02. This report describes the characteristics and performance of the system and the results of the field tests performed at EPA. The Hg CEM system was developed in response to the need of DOE and other organizations to monitor Hg that may be released during the processing or combustion of hazardous or mixed-waste materials. The promulgation of regulations limiting the release of Hg and requiring continuous

  17. Global prevalence and distribution of genes and microorganisms involved in mercury methylation

    SciTech Connect (OSTI)

    Podar, Mircea; Gilmour, C C; Brandt, Craig C; Bullock, Allyson L; Brown, Steven D; Crable, Bryan R; Palumbo, Anthony Vito; Somenahally, Anil C; Elias, Dwayne A

    2015-01-01

    Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in nature without making explicit rate measurements. We queried hgcAB diversity and distribution in all available microbial metagenomes, encompassing most environments. The genes were found in nearly all anaerobic, but not in aerobic, environments including oxygenated layers of the open ocean. Critically, hgcAB was effectively absent in ~1500 human microbiomes, suggesting a low risk of endogenous MeHg production. New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones , soils, sediments, and extreme environments, suggesting multiple routes for MeHg entry into food webs. Several new taxonomic groups potentially capable of Hg-methylation emerged, including lineages having no cultured representatives. We begin to address long-standing evolutionary questions about Hg-methylation and ancient carbon fixation mechanisms while generating a new global view of Hg-methylation potential.

  18. Global prevalence and distribution of genes and microorganisms involved in mercury methylation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Podar, Mircea; Gilmour, C. C.; Brandt, Craig C.; Soren, Allyson; Brown, Steven D.; Crable, Bryan R.; Palumbo, Anthony Vito; Somenahally, Anil C.; Elias, Dwayne A.

    2015-01-01

    Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in nature without making explicit rate measurements. We first queried hgcAB diversity and distribution in all available microbial metagenomes, encompassing most environments. The genes were found in nearly all anaerobic, but not in aerobic, environments including oxygenated layers of the open ocean. Critically, hgcAB was effectively absent in ~1500 human microbiomes, suggesting a low risk of endogenous MeHg production. New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones, soils, sediments,more » and extreme environments, suggesting multiple routes for MeHg entry into food webs. Several new taxonomic groups potentially capable of Hg-methylation emerged, including lineages having no cultured representatives. We then begin to address long-standing evolutionary questions about Hg-methylation and ancient carbon fixation mechanisms while generating a new global view of Hg-methylation potential.« less

  19. Global prevalence and distribution of genes and microorganisms involved in mercury methylation

    SciTech Connect (OSTI)

    Podar, Mircea; Gilmour, C. C.; Brandt, Craig C.; Soren, Allyson; Brown, Steven D.; Crable, Bryan R.; Palumbo, Anthony Vito; Somenahally, Anil C.; Elias, Dwayne A.

    2015-01-01

    Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in nature without making explicit rate measurements. We first queried hgcAB diversity and distribution in all available microbial metagenomes, encompassing most environments. The genes were found in nearly all anaerobic, but not in aerobic, environments including oxygenated layers of the open ocean. Critically, hgcAB was effectively absent in ~1500 human microbiomes, suggesting a low risk of endogenous MeHg production. New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones, soils, sediments, and extreme environments, suggesting multiple routes for MeHg entry into food webs. Several new taxonomic groups potentially capable of Hg-methylation emerged, including lineages having no cultured representatives. We then begin to address long-standing evolutionary questions about Hg-methylation and ancient carbon fixation mechanisms while generating a new global view of Hg-methylation potential.

  20. JV Task 126 - Mercury Control Technologies for Electric Utilities Burning Bituminous Coal

    SciTech Connect (OSTI)

    Jason Laumb; John Kay; Michael Jones; Brandon Pavlish; Nicholas Lentz; Donald McCollor; Kevin Galbreath

    2009-03-29

    The EERC developed an applied research consortium project to test cost-effective mercury (Hg) control technologies for utilities burning bituminous coals. The project goal was to test innovative Hg control technologies that have the potential to reduce Hg emissions from bituminous coal-fired power plants by {ge}90% at costs of one-half to three-quarters of current estimates for activated carbon injection (ACI). Hg control technology evaluations were performed using the EERC's combustion test facility (CTF). The CTF was fired on pulverized bituminous coals at 550,000 Btu/hr (580 MJ/hr). The CTF was configured with the following air pollution control devices (APCDs): selective catalytic reduction (SCR) unit, electrostatic precipitator (ESP), and wet flue gas desulfurization system (WFDS). The Hg control technologies investigated as part of this project included ACI (three Norit Americas, Inc., and eleven Envergex sorbents), elemental mercury (Hg{sup 0}) oxidation catalysts (i.e., the noble metals in Hitachi Zosen, Cormetech, and Hitachi SCR catalysts), sorbent enhancement additives (SEAs) (a proprietary EERC additive, trona, and limestone), and blending with a Powder River Basin (PRB) subbituminous coal. These Hg control technologies were evaluated separately, and many were also tested in combination.

  1. Quantification of total mercury in liver and heart tissue of Harbor Seals (Phoca vitulina) from Alaska USA

    SciTech Connect (OSTI)

    Marino, Kady B. [Department of Chemistry, Roger Williams University, Bristol, RI 02809 (United States)] [Department of Chemistry, Roger Williams University, Bristol, RI 02809 (United States); Hoover-Miller, Anne; Conlon, Suzanne; Prewitt, Jill [Alaska SeaLife Center, City of Seward, AK (United States)] [Alaska SeaLife Center, City of Seward, AK (United States); O'Shea, Stephen K., E-mail: soshea@rwu.edu [Department of Chemistry, Roger Williams University, Bristol, RI 02809 (United States)

    2011-11-15

    This study quantified the Hg levels in the liver (n=98) and heart (n=43) tissues of Harbor Seals (Phoca vitulina) (n=102) harvested from Prince William Sound and Kodiak Island Alaska. Mercury tissue dry weight (dw) concentrations in the liver ranged from 1.7 to 393 ppm dw, and in the heart from 0.19 to 4.99 ppm dw. Results of this study indicate liver and heart tissues' Hg ppm dw concentrations significantly increase with age. Male Harbor Seals bioaccumulated Hg in both their liver and heart tissues at a significantly faster rate than females. The liver Hg bioaccumulation rates between the harvest locations Kodiak Island and Prince William Sound were not found to be significantly different. On adsorption Hg is transported throughout the Harbor Seal's body with the partition coefficient higher for the liver than the heart. No significant differences in the bio-distribution (liver:heart Hg ppm dw ratios (n=38)) values were found with respect to either age, sex or geographic harvest location. In this study the age at which Hg liver and heart bioaccumulation levels become significantly distinct in male and female Harbor Seals were identified through a Tukey's analysis. Of notably concern to human health was a male Harbor Seal's liver tissue harvested from Kodiak Island region. Mercury accumulation in this sample tissue was determined through a Q-test to be an outlier, having far higher Hg concentrarion (liver 392 Hg ppm dw) than the general population sampled. - Highlights: Black-Right-Pointing-Pointer Mercury accumulation in the liver and heart of seals exceed food safety guidelines. Black-Right-Pointing-Pointer Accumulation rate is greater in males than females with age. Black-Right-Pointing-Pointer Liver mercury accumulation is greater than in the heart tissues. Black-Right-Pointing-Pointer Mercury determination by USA EPA Method 7473 using thermal decomposition.

  2. Case report: Profound neurobehavioral deficits in an oil field worker overcome by hydrogen sulfide

    SciTech Connect (OSTI)

    Kilburn, K.H. )

    1993-11-01

    A 24-year-old oil well tester was rendered semiconscious by hydrogen sulfide (H2S). He received oxygen and was hospitalized but released in 30 minutes. The next day, nausea, vomiting, diarrhea, and incontinence of urine and stool led to rehospitalization. These problems and leg shaking, dizziness, sweating, trouble sleeping, and nightmares prevented his return to work. A physical examination, chest x-ray, and pulmonary function tests were normal 39 months after the episode but vibration sense was diminished. Two choice visual reaction times were delayed. Balance was highly abnormal (5 to 6 cm/sec) with eyes closed. Blink reflex latency was slow (R-1 17.5 msec versus normal 14.3 msec). Numbers written on finger tips were not recognized. Verbal and visual recall were impaired but overlearned memory was intact. Cognitive functions measured by Culture Fair, block design, and digit symbol were impaired. Perceptual motor was slow. Scores for confusion, tension-anxiety, depression, and fatigue were elevated and vigor was reduced. Forty-nine months after exposure his reaction time, sway speed, and color vision had not improved. His recall and his cognitive, constructional, and psychomotor speeds had improved but remained abnormal. These deficits are most likely due to H2S. Similar testing of other survivors is recommended.

  3. Facile synthesis of lithium sulfide nanocrystals for use in advanced rechargeable batteries

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Xuemin; Wolden, Colin A.; Ban, Chunmei; Yang, Yongan

    2015-12-03

    This work reports a new method of synthesizing anhydrous lithium sulfide (Li2S) nanocrystals and demonstrates their potential as cathode materials for advanced rechargeable batteries. Li2S is synthesized by reacting hydrogen sulfide (H2S) with lithium naphthalenide (Li-NAP), a thermodynamically spontaneous reaction that proceeds to completion rapidly at ambient temperature and pressure. The process completely removes H2S, a major industrial waste, while cogenerating 1,4-dihydronaphthalene, itself a value-added chemical that can be used as liquid fuel. The phase purity, morphology, and homogeneity of the resulting nanopowders were confirmed by X-ray diffraction and scanning electron microscopy. The synthesized Li2S nanoparticles (100 nm) were assembledmore » into cathodes, and their performance was compared to that of cathodes fabricated using commercial Li2S micropowders (1–5 μm). As a result, electrochemical analyses demonstrated that the synthesized Li2S were superior in terms of (dis)charge capacity, cycling stability, output voltage, and voltage efficiency.« less

  4. Compendium of NASA Data Base for the Global Tropospheric Experiment`s Chemical Instrumentation Test and Evaluation No. 3 (CITE-3)

    SciTech Connect (OSTI)

    Gregory, G.L.; Scott, A.D. Jr.

    1996-03-01

    This compendium describes aircraft data that are available from NASA`s Chemical Instrumentation Test and Evaluation - 3 (CITE-3) conducted over the north and tropical Atlantic Ocean during August/September 1989. CITE-3 objectives were to intercompare instrumentation for aircraft measurements of SO2, DMS (dimethyl sulfide), COS (carbonyl sulfide), C2S, and H2S and to determine for the marine environment, the abundance and distribution of these sulfur species. Sampling was conducted aboard the NASA Wallops Electra aircraft in ambient air over the North Atlantic Ocean east of Wallops Island, Virginia, and the tropical Atlantic east of Natal, Brazil. Intercomparison measurements included 5 techniques for SO2; 6 for DMS; and 3 each for COS, CS2, and H2S. Ancillary data important to ozone photochemistry and sulfur partitioning chemistry were also measured. This document provides a representation of NASA Electra data that are available from NASA Langley`s Distributed Active Archive Center (DAAC). The DAAC data bases include other data such as meteorological data/products, results from surface studies, satellite observations, and data from sonde releases.

  5. Rate of reaction of hydrogen sulfide-carbonyl sulfide mixtures with fully calcined dolomite

    SciTech Connect (OSTI)

    Kamath, V.S.; Petrie, T.W.

    1981-01-01

    Kinetic data are obtained by a gravimetric technique for rates of reaction of calcium oxide in fully calcined dolomite with hydrogen sulfide and hydrogen sulfide-carbonyl sulfide mixtures. The data are presented as values for a factor k defined by d(CAO) = -k (CAO) dt. At 600, 700, and 800 degrees C with (H/sub 2/S) from 0.5% to 5.0% by volume and (H/sub 2/S)/(COS) = 20 for mixtures, expressions for k show apparent rate constants and the dependence on sulfurous gas concentration. For example, at 700 degrees C, k = 1.43 x 10/sup -4/ (h2s) 1.06/S and k = 1.70 x 10/sup -4/ (H/sub 2/S + COS) 1.00/s. Since the date show first-order dependence on calcium oxide, k's for H/sub 2/S alone as the sulfurous gas and h2s-cos mixtures can be obtained for the same sample, free from scatter due to variations from sample to sample. Addition of values for k from runs with H/sub 2/S as the only sulfurous gas and runs with COS as the only sulfurous gas are compared to measurements with actual mixtures. K's for the mixtures are approximately 30% higher than the sum of the appropriate separate values.

  6. Mitigation of Sulfur Poisoning of Ni/Zirconia SOFC Anodes by Antimony and Tin

    SciTech Connect (OSTI)

    Marina, Olga A.; Coyle, Christopher A.; Engelhard, Mark H.; Pederson, Larry R.

    2011-02-28

    Surface Ni/Sb and Ni/Sb alloys were found to efficiently minimize the negative effects of sulfur on the performance of Ni/zirconia anode-supported solid oxide fuel cells (SOFC). Prior to operating on fuel gas containing low concentrations of H2S, the nickel/zirconia anodes were briefly exposed to antimony or tin vapor, which only slightly affected the SOFC performance. During the subsequent exposures to 1 and 5 ppm H2S, increases in anodic polarization losses were minimal compared to those observed for the standard nickel/zirconia anodes. Post-test XPS analyses showed that Sb and Sn tended to segregate to the surface of Ni particles, and further confirmed a significant reduction of adsorbed sulfur on the Ni surface in Ni/Sn and Ni/Sb samples compared to the Ni. The effect may be the result of weaker sulfur adsorption on bimetallic surfaces, adsorption site competition between sulfur and Sb or Sn on Ni, or other factors. The use of dilute binary alloys of Ni-Sb or Ni-Sn in the place of Ni, or brief exposure to Sb or Sn vapor, may be effective means to counteract the effects of sulfur poisoning in SOFC anodes and Ni catalysts. Other advantages, including suppression of coking or tailoring the anode composition for the internal reforming, are also expected.

  7. Reactivity of iron-bearing minerals and CO2 sequestration: A multi-disciplinary experimental approach

    SciTech Connect (OSTI)

    Schoonen, Martin A.

    2014-12-22

    The reactivity of sandstones was studied under conditions relevant to the injection of supercritical carbon dioxide in the context of carbon geosequestration. The emphasis of the study was on the reactivity of iron-bearing minerals when exposed to supercritical CO2 (scCO2) and scCO2 with commingled aqueous solutions containing H2S and/or SO2. Flow through and batch experiments were conducted. Results indicate that sandstones, irrespective of their mineralogy, are not reactive when exposed to pure scCO2 or scCO2 with commingled aqueous solutions containing H2S and/or SO2 under conditions simulating the environment near the injection point (flow through experiments). However, sandstones are reactive under conditions simulating the edge of the injected CO2 plume or ahead of the plume (batch experiments). Sandstones containing hematite (red sandstone) are particularly reactive. The composition of the reaction products is strongly dependent on the composition of the aqueous phase. The presence of dissolved sulfide leads to the conversion of hematite into pyrite and siderite. The relative amount of the pyrite and siderite is influenced by the ionic strength of the solution. Little reactivity is observed when sulfite is present in the aqueous phase. Sandstones without hematite (grey sandstones) show little reactivity regardless of the solution composition.

  8. Controlling the vapor pressure of a mercury lamp

    DOE Patents [OSTI]

    Grossman, Mark W.; George, William A.

    1988-01-01

    The invention described herein discloses a method and apparatus for controlling the Hg vapor pressure within a lamp. This is done by establishing and controlling two temperature zones within the lamp. One zone is colder than the other zone. The first zone is called the cold spot. By controlling the temperature of the cold spot, the Hg vapor pressure within the lamp is controlled. Likewise, by controlling the Hg vapor pressure of the lamp, the intensity and linewidth of the radiation emitted from the lamp is controlled.

  9. Controlling the vapor pressure of a mercury lamp

    DOE Patents [OSTI]

    Grossman, M.W.; George, W.A.

    1988-05-24

    The invention described herein discloses a method and apparatus for controlling the Hg vapor pressure within a lamp. This is done by establishing and controlling two temperature zones within the lamp. One zone is colder than the other zone. The first zone is called the cold spot. By controlling the temperature of the cold spot, the Hg vapor pressure within the lamp is controlled. Likewise, by controlling the Hg vapor pressure of the lamp, the intensity and linewidth of the radiation emitted from the lamp is controlled. 2 figs.

  10. OHA 2008 ANNUAL REPORT FINAL

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    FY 2008 Annual Report O H A ffice of earings ppeals & O H A ffice of earin s ppeals & g Doe/hg-0020 U.S. DEPARTMENT OF ENERGY U.S. DEPARTMENT OF ENERGY Printed with soy ink on recycled paper. Office of hearings and appeals Organization chart On September 4, 2008, OHA was honored to host a visit by Secretary of Energy Samuel W. Bodman U.S. D E O H A epartment of nergy ffice of earings and ppeals 2008 a R nnual eport 3 Director (HG-1) Deputy Director (HG-2) Personnel security and appeals

  11. Comparison of SW-846 method 3051 and SW-846 method 7471A for the preparation of solid waste samples for mercury determination

    SciTech Connect (OSTI)

    Giaquinto, J.M.; Essling, A.M.; Keller, J.M.

    1996-08-01

    This report describes experimental studies to evaluate the use of EPA SW-846 method 3051 for preparation and dissolution of solid samples for Hg analysis. The study showed that the method is effective in dissolution of four sample types without significant loss of Hg. Based on results of this study, method 3051 was used for analysis of high radioactive waste samples to obtain results for a number of RCRA regulated metals without the need to utilize a separate sample preparation method (EPA SW-846 method 7471A) specific only for Hg.

  12. POTENTIAL HEALTH RISK REDUCTION ARISING FROM REDUCED MERCURY EMISSIONS FROM COAL FIRED POWER PLANTS.

    SciTech Connect (OSTI)

    Sullivan, T. M.; Lipfert, F. W.; Morris, S. C.; Moskowitz, P. D.

    2001-09-01

    The U.S. Environmental Protection Agency (EPA) has announced plans to regulate mercury (Hg) emissions from coal-fired power plants. EPA has not prepared a quantitative assessment of the reduction in risk that could be achieved through reduction in coal plant emissions of Hg. To address this issue, Brookhaven National Laboratory (BNL) with support from the U.S. Department of Energy Office of Fossil Energy (DOE FE) prepared a quantitative assessment of the reduction in human health risk that could be achieved through reduction in coal plant emissions of Hg. The primary pathway for Hg exposure is through consumption of fish. The most susceptible population to Hg exposure is the fetus. Therefore the risk assessment focused on consumption of fish by women of child-bearing age. Dose response factors were generated from studies on loss of cognitive abilities (language skills, motor skills, etc.) by young children whose mothers consumed large amounts of fish with high Hg levels. Population risks were estimated for the general population in three regions of the country, (the Midwest, Northeast, and Southeast) that were identified by EPA as being heavily impacted by coal emissions. Three scenarios for reducing Hg emissions from coal plants were considered: (1) A base case using current conditions; (2) A 50% reduction; and, (3) A 90% reduction. These reductions in emissions were assumed to translate linearly into a reduction in fish Hg levels of 8.6% and 15.5%, respectively. Population risk estimates were also calculated for two subsistence fisher populations. These groups of people consume substantially more fish than the general public and, depending on location, the fish may contain higher Hg levels than average. Risk estimates for these groups were calculated for the three Hg levels used for the general population analyses. Analysis shows that the general population risks for exposure of the fetus to Hg are small. Estimated risks under current conditions (i.e., no

  13. "Title","Creator/Author","Publication Date","OSTI Identifier...

    Office of Scientific and Technical Information (OSTI)

    Lawrence Berkeley National Laboratory, Berkeley, CA (US)","National Institute of Health under Contracts GM39900, F32-HG00200-03 and 1-P50-GM62412 (US)","59 BASIC BIOLOGICAL...

  14. Summary - Mitigation and Remediation of Mercury Contamination...

    Office of Environmental Management (EM)

    for adequacy in reducing Hg levels in the fish and to indentify opportunities to achieve ... contamination in the East Fork Popular Creek and how to reduce mercury levels in the fish. ...

  15. MEMORANDUM FOR DISTRIBUTION

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Thank you for your continued commitment to the PERT program. If you have questions, please feel free to contact Mike Larson at (202) 287-1426 or Michael.Larson@hg.doe.gov. @ ...

  16. DOE/RL-2013-53

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    As Available 90 Sr Liver 1 BE (2014) As Available GEA, Pu, ICP-MS, Hg-CVAA Cottontail Rabbits 300 Area (d) Muscle 3 BE (2015) Jan. - Dec. GEA Bone 3 BE (2015) Jan. - Dec. 90 Sr...

  17. DOE/ID-Number

    Office of Environmental Management (EM)

    ... transport experiments at Grimsel Test Site, (2) thermal-hydrologic-mechanical (THM) model development and validation for Mont Terri FE-heater test and HG-A test, (3) experimental ...

  18. Action South Facing | Open Energy Information

    Open Energy Info (EERE)

    search Name: Action South Facing Place: United Kingdom Zip: HP2 6HG Sector: Buildings Product: UK-based installer of grid-connected PV systems on commercial buildings in...

  19. Shielded high-TC BSCCO tapes or wires for high field applications

    DOE Patents [OSTI]

    Balachandran, Uthamalingam; Lelovic, Milan; Eror, Nicholas G.

    2001-01-01

    A composite superconductor having an interior component of multiple filaments of superconducting Bi-2223 sheathed in a Ag or Ag alloy material, and a RE, TI or Hg based superconductor surrounding the interior component.

  20. Shielded high-Tc bscco tapes or wires for high field applications

    DOE Patents [OSTI]

    Balachandran, Uthamalingam; Lelovic, Milan; Eror, Nicholas G.

    2002-01-01

    A composite superconductor having an interior component of multiple filaments of superconducting Bi-2223 sheathed in a Ag or Ag alloy material, and a RE, TI or Hg based superconductor surrounding the interior component.

  1. An Approach to Problems of a Geothermal Mercury Survey, Puna...

    Open Energy Info (EERE)

    which tend to complicate interpretation of the absolute concentrations measured. The pH of both ground gas and soil may also influence transport and fixation of the Hg, and...

  2. Imaging Heterogeneous Ion Transfer: Lithium Ion Quantification...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantitative micro- and nano- probes were used for the in situ imaging of alkaline ion ... Implementation of technique onto a 120 nm nano-Hg electrode shows promising for battery ...

  3. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Richard G. Herman (5) Archie Robertson (1) Hans Agarwal (1) Harvey G. Stenger (1) Steve ... Hg oxidation by Clsub 2 Hans Agarwal ; Harvey G. Stenger ; Song Wu ; Zhen Fan Several ...

  4. Center for Nanophase Materials Sciences (CNMS) - CNMS User Research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    H. Weitering, Nature Materials 7, 539 (2008). The research was sponsored by the National Human Genome Research Institute, National Institutes of Health Grant R01HG002647 (CZ), NSF...

  5. Podar 1..12

    Office of Scientific and Technical Information (OSTI)

    ... Pelagic marine water columns Marine fish are the main route of MeHg exposure in many human ... How- ever, several lines of evidence support the idea that open-ocean fish acquire their ...

  6. Method for thermochemical decomposition of water

    DOE Patents [OSTI]

    Abraham, Bernard M.; Schreiner, Felix

    1977-01-11

    Water is thermochemically decomposed to produce hydrogen by the following sequence of reactions: KI, NH.sub.3, CO.sub. 2 and water in an organic solvent such as ethyl or propyl alcohol are reacted to produce KHCO 3 and NH.sub.4 I. The KHCO.sub.3 is thermally decomposed to K.sub.2 CO.sub.3, H.sub.2 O and CO.sub.2, while the NH.sub.4 I is reacted with Hg to produce HgI.sub.2, NH.sub.3 and H.sub.2. The K.sub.2 CO.sub.3 obtained by calcining KHCO.sub.3 is then reacted with HgI.sub.2 to produce Hg, KI, CO and O.sub.2. All products of the reaction are recycled except hydrogen and oxygen.

  7. Duffield Wood Pellets | Open Energy Information

    Open Energy Info (EERE)

    Duffield Wood Pellets Jump to: navigation, search Name: Duffield Wood Pellets Place: North Yorkshire, United Kingdom Zip: HG4 5JB Product: A Yorkshire-based, family-run producer of...

  8. BPA-2014-00269-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-I, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  9. BPA-2011-01104-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  10. BPA-2012-01715-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  11. BPA-2014-00012-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  12. BPA-2011-01258-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  13. BPA-2014-00187-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  14. BPA-2012-01631-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  15. BPA-2011-01032-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  16. BPA-2011-01102-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  17. BPA-2011-01513-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue; SW, Washington, DC 20585-1615. The...

  18. BPA-2013-00150-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...

  19. Sandia National Labs: PCNSC: Departments: Radiation-Solid Interactions...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Mercury Symbol: Hg Atomic Number: 80 Atomic Weight (Average): 200.5884 Mass (amu) 195.965812 197.966760 198.968269 199.968316 200.970293 201.970632 203.973481 Abundance 0.15000...

  20. BPA-2013-00231-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    letter. The appeal should be made to the Director, Office of Hearings and Appeals, HG-1, Department of Energy, 1000 Independence Avenue, SW, Washington, DC 20585-1615. The...