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Sample records for disciplines surface chemistry

  1. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    State University Alavi, Ali (Ali Alavi) - Department of Chemistry, University of Cambridge Allen, Heather C.(Heather C.Allen).- Department of Chemistry, Ohio State University ...

  2. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    ... E.Smalley).- Departments of Chemistry & Physics, Rice University Smith III, Milton R (Milton R Smith III) - Department of Chemistry, Michigan State University Smith, Arthur ...

  3. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    of Engineering and Applied Sciences, Harvard University Hammel, Chris (Chris Hammel) - ... - Departments of Chemistry & Physics, Harvard University Hellman, Frances (Frances ...

  4. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Barnes, Bill (Bill Barnes) - School of Physics, University of Exeter Barrett, Christopher (Christopher Barrett) - Department of Chemistry, McGill University Barron, Annelise E. ...

  5. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Qi, Limin (Limin Qi) - College of Chemistry, Peking University Qiao, Pizhong (Pizhong Qiao) - Department of Civil Engineering, University of Akron Qin, Lu-Chang (Lu-Chang Qin) - ...

  6. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    - Division of Material Sciences, California Institute of Technology Eisenthal, Kenneth B. (Kenneth B. Eisenthal) - Department of Chemistry, Columbia University El-Naggar, Moh (Moh ...

  7. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Chen (Chen Yang) - Departments of Chemistry & Physics, Purdue University Yang, De-Ping (De-Ping Yang) - Department of Physics, College of the Holy Cross Yang, In-Sang (In-Sang ...

  8. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    M N O P Q R S T U V W X Y Z University of Technology, Sydney - Institute for Nanoscale Technology Utrecht, Universiteit - Van 't Hoff Laboratory for Physical and Colloid Chemistry

  9. Chemistry and Beyond : the tale of a surface chemist. (Conference...

    Office of Scientific and Technical Information (OSTI)

    Chemistry and Beyond : the tale of a surface chemist. Citation Details In-Document Search Title: Chemistry and Beyond : the tale of a surface chemist. No abstract prepared. ...

  10. Impact of small changes in particle surface chemistry for unentangled...

    Office of Scientific and Technical Information (OSTI)

    Impact of small changes in particle surface chemistry for unentangled polymer nanocomposites Citation Details In-Document Search Title: Impact of small changes in particle surface ...

  11. Chemistry

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

    Chemistry Chemistry Print Chemical science at the ALS encompasses a broad range of approaches and specializations, including surfaces/interfaces, catalysis, chemical dynamics (gas-phase chemistry), crystallography, and physical chemistry. By one estimate, nearly 80% of all chemical reactions in nature and in human technology take place at boundaries between phases, i.e., at surfaces or interfaces. Atomic- and molecular-scale studies are needed to develop a thorough understanding of the

  12. The Role of Surface Chemistry on the Cycling and Rate Capability...

    Broader source: Energy.gov (indexed) [DOE]

    The Role of Surface Chemistry and Bulk Properties on the Cycling and Rate Capability of Lithium Positive Electrode Materials The Role of Surface Chemistry and Bulk Properties on ...

  13. The Role of Surface Chemistry and Bulk Properties on the Cycling...

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

    The Role of Surface Chemistry and Bulk Properties on the Cycling and Rate Capability of Lithium Positive Electrode Materials The Role of Surface Chemistry on the Cycling and ...

  14. The surface chemistry of cerium oxide

    SciTech Connect (OSTI)

    Mullins, David R.

    2015-01-29

    Our review covers the structure of, and chemical reactions on, well-defined cerium oxide surfaces. Ceria, or mixed oxides containing ceria, are critical components in automotive three-way catalysts due to their well-known oxygen storage capacity. Ceria is also emerging as an important material in a number of other catalytic processes, particularly those involving organic oxygenates and the water–gas shift reaction. Ceria's acid–base properties, and thus its catalytic behavior, are closely related to its surface structure where different oxygen anion and cerium cation environments are present on the low-index structural faces. The actual structure of these various faces has been the focus of a number of theoretical and experimental investigations. Ceria is also easily reducible from CeO2 to CeO2-X. The presence of oxygen vacancies on the surface often dramatically alters the adsorption and subsequent reactions of various adsorbates, either on a clean surface or on metal particles supported on the surface. We conducted surface science studies on the surfaces of thin-films rather than on the surfaces of bulk single crystal oxides. The growth, characterization and properties of these thin-films are also examined.

  15. The surface chemistry of cerium oxide

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

    Mullins, David R.

    2015-01-29

    Our review covers the structure of, and chemical reactions on, well-defined cerium oxide surfaces. Ceria, or mixed oxides containing ceria, are critical components in automotive three-way catalysts due to their well-known oxygen storage capacity. Ceria is also emerging as an important material in a number of other catalytic processes, particularly those involving organic oxygenates and the water–gas shift reaction. Ceria's acid–base properties, and thus its catalytic behavior, are closely related to its surface structure where different oxygen anion and cerium cation environments are present on the low-index structural faces. The actual structure of these various faces has been the focusmore » of a number of theoretical and experimental investigations. Ceria is also easily reducible from CeO2 to CeO2-X. The presence of oxygen vacancies on the surface often dramatically alters the adsorption and subsequent reactions of various adsorbates, either on a clean surface or on metal particles supported on the surface. We conducted surface science studies on the surfaces of thin-films rather than on the surfaces of bulk single crystal oxides. The growth, characterization and properties of these thin-films are also examined.« less

  16. Density Functional Theory in Surface Chemistry and Catalysis

    SciTech Connect (OSTI)

    Norskov, Jens

    2011-05-19

    Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.

  17. Surface Chemistry of GaP(001) and InP(001) in Contact with Water...

    Office of Scientific and Technical Information (OSTI)

    Surface Chemistry of GaP(001) and InP(001) in Contact with Water Citation Details In-Document Search Title: Surface Chemistry of GaP(001) and InP(001) in Contact with Water ...

  18. The Role of Surface Chemistry and Bulk Properties on the Cycling...

    Broader source: Energy.gov (indexed) [DOE]

    More Documents & Publications The Role of Surface Chemistry and Bulk Properties on the ... Energy Storage R&D The Role of Surface Chemistry on the Cycling and Rate Capability of ...

  19. Chemistry - Oxygen Vacancies and Catalysis on Ceria Surfaces

    SciTech Connect (OSTI)

    Campbell, Charles T.; Peden, Charles HF.

    2005-07-29

    Chemistry occurring at the surface of metal oxides is critical in a variety of industrial applications including catalysis and photocatalysis, optical display technology, solar energy devices and corrosion prevention. Defects have long been recognized to be the most reactive sites on the surfaces of many oxide materials. The most common types of defects present on the surfaces of metal oxides are oxygen vacancies and step edges. The nature of surface oxygen vacancies, and their number, distribution and diffusion across the surface of oxides, are thus issues of major scientific importance. One of the most interesting oxides in this respect is CeO2, since oxygen vacancies play the key role in giving this material it's industrially important ''oxygen-storage capacity''. This capacity makes modern automotive exhaust treatment catalysts containing CeO2 much more effective than their predecessors without CeO2. Ceria is also well known as a support which enhances the performance of transition metal catalysts, relative to other oxide supports, in a variety of other reactions including water-gas shift, steam reforming of oxygenates and PROX 1-7, all of which hold promise for enabling a hydrogen economy 1. Related to ceria's facile redox capacity (ability to rapidly form and eliminate oxygen vacancy defects) is the poorly understood observation that some less reducible oxides, such as zirconia (ZrO2), are used as additives that actually enhance this ''oxygen storage'' property of CeO2. In this issue, Esch and coworkers in Trieste, Italy report an exciting study that for the first time clearly elucidates the structure, distribution and formation of oxygen vacancies on a cerium oxide surface 8. They have elegantly combined beautiful, atomic-resolution imaging using scanning-tunneling microscopy (STM) on a ceria surface with state-of-the-art quantum mechanical calculations using Density Functional Theory (DFT) to raise our understanding of CeO2 surfaces to a much higher level

  20. Surface Chemistry of a Microcoated Energetic Material, Pentaerythritoltetranitrate (PETN)

    SciTech Connect (OSTI)

    Worley, C.M.; Vannet, M.D.; Ball, G.L.; Moddeman, W.E.

    1987-01-01

    A microcoating technique was used to apply a polymer to an energetic explosive material. The explosive was pentaerythritoltetranitrate (PETN), and the coating was a copolymer consisting of vinylchloride/trifluorochloroethylene in a 1.5/1.0 molecular ratio. X-ray photoelectron spectroscopy (XPS) and ion scattering spectroscopy (ISS) were used to study the surface and interfacial chemistry of PETN powders and pellets made from compressed powders having either 0.5 or 20 wt% coating. Two simple models were used to discuss the nature of the copolymer film on the PETN. Model I shows the copolymer completely coating PETN; Model II depicts the copolymer as only partially covering PETN. Model II was applicable in explaining the 0.5 and 20 wt% microcoating of powders, as well as the 0.5 wt% coated pellets. However, the pellets with 20 wt% coating showed the copolymer to completely coat PETN (Model I), suggesting copolymer redistribution during pelletization. XPS and ISS results showed the copolymer film to be thin. An XPS expression modified to accommodate ISS data was developed for the calculation of the average copolymer thickness of PETN. The thicknesses were determined to be 10 {angstrom} and 6 {angstrom} for 0.5 wt% coated PETN powders and pellets, respectively. Bonding between the copolymer and PETN was concluded to be mechanical.

  1. Chemistry

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

    Chemistry Chemistry Chemical science for a dynamic world 3D printer is ideal tool to make cones of explosive material with finely controlled internal microstructure Explosiv3Design READ MORE Isotopes for cancer and cardiac care Isotopes for cancer and cardiac care READ MORE Contact Us Division Leader David Morris Deputy Division Leader Mark McCleskey Division Office (505) 667-4457 Email Chemical science in support of Los Alamos mission The Chemistry Division serves the Laboratory's mission with

  2. Surface chemistry and bonding configuration of ultrananocrystalline diamond surfaces and their effects on nanotribological properties

    SciTech Connect (OSTI)

    Sumant, A. V.; Grierson, D. S.; Carpick, R. W.; Gerbi, J. E.; Carlisle, J. A.; Auciello, O.

    2007-12-15

    We present a comprehensive study of surface composition and nanotribology for ultrananocrystalline diamond (UNCD) surfaces, including the influence of film nucleation on these properties. We describe a methodology to characterize the underside of the films as revealed by sacrificial etching of the underlying substrate. This enables the study of the morphology and composition resulting from the nucleation and initial growth of the films, as well as the characterization of nanotribological properties which are relevant for applications including micro-/nanoelectromechanical systems. We study the surface chemistry, bonding configuration, and nanotribological properties of both the topside and the underside of the film with synchrotron-based x-ray absorption near-edge structure spectroscopy to identify the bonding state of the carbon atoms, x-ray photoelectron spectroscopy to determine the surface chemical composition, Auger electron spectroscopy to further verify the composition and bonding configuration, and quantitative atomic force microscopy to study the nanoscale topography and nanotribological properties. The films were grown on SiO{sub 2} after mechanically polishing the surface with detonation synthesized nanodiamond powder, followed by ultrasonication in a methanol solution containing additional nanodiamond powder. The sp{sup 2} fraction, morphology, and chemistry of the as-etched underside are distinct from the topside, exhibiting a higher sp{sup 2} fraction, some oxidized carbon, and a smoother morphology. The nanoscale single-asperity work of adhesion between a diamond nanotip and the as-etched UNCD underside is far lower than for a silicon-silicon interface (59.2{+-}2 vs 826{+-}186 mJ/m{sup 2}, respectively). Exposure to atomic hydrogen dramatically reduces nanoscale adhesion to 10.2{+-}0.4 mJ/m{sup 2}, at the level of van der Waals' interactions and consistent with recent ab initio calculations. Friction is substantially reduced as well, demonstrating a

  3. Surface chemistry and bonding configuration of ultrananocrystalline diamond surfaces and their effects on nanotribological properties.

    SciTech Connect (OSTI)

    Sumant, A. V.; Grierson, D. S.; Gerbi, J. E.; Carlisle, J. A.; Auciello, O.; Carpick, R. W.; Univ. of Wisconsin at Madison

    2007-12-01

    We present a comprehensive study of surface composition and nanotribology for ultrananocrystalline diamond (UNCD) surfaces, including the influence of film nucleation on these properties. We describe a methodology to characterize the underside of the films as revealed by sacrificial etching of the underlying substrate. This enables the study of the morphology and composition resulting from the nucleation and initial growth of the films, as well as the characterization of nanotribological properties which are relevant for applications including micro-/nanoelectromechanical systems. We study the surface chemistry, bonding configuration, and nanotribological properties of both the topside and the underside of the film with synchrotron-based x-ray absorption near-edge structure spectroscopy to identify the bonding state of the carbon atoms, x-ray photoelectron spectroscopy to determine the surface chemical composition, Auger electron spectroscopy to further verify the composition and bonding configuration, and quantitative atomic force microscopy to study the nanoscale topography and nanotribological properties. The films were grown on SiO{sub 2} after mechanically polishing the surface with detonation synthesized nanodiamond powder, followed by ultrasonication in a methanol solution containing additional nanodiamond powder. The sp{sup 2} fraction, morphology, and chemistry of the as-etched underside are distinct from the topside, exhibiting a higher sp{sup 2} fraction, some oxidized carbon, and a smoother morphology. The nanoscale single-asperity work of adhesion between a diamond nanotip and the as-etched UNCD underside is far lower than for a silicon-silicon interface (59.2 {+-} 2 vs 826 {+-} 186 mJ/m{sup 2}, respectively). Exposure to atomic hydrogen dramatically reduces nanoscale adhesion to 10.2 {+-} 0.4 mJ/m{sup 2}, at the level of van der Waals interactions and consistent with recent ab initio calculations. Friction is substantially reduced as well

  4. Chemistry

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

    Industrial Chemistry Top Journals Journal of the American Chemical Society Angewandte Chemie & Angewandte Chemie, international edition in English Chemical Communications Chemical...

  5. The Role of Surface Chemistry on the Cycling and Rate Capability of Lithium

    Broader source: Energy.gov (indexed) [DOE]

    Positive Electrode Materials | Department of Energy 9 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. es_21_shaohorn.pdf (2.81 MB) More Documents & Publications The Role of Surface Chemistry and Bulk Properties on the Cycling and Rate Capability of Lithium Positive Electrode Materials The Role of Surface Chemistry and Bulk Properties on the Cycling and Rate Capability of Lithium Positive Electrode

  6. Seventh BES (Basic Energy Sciences) catalysis and surface chemistry research conference

    SciTech Connect (OSTI)

    Not Available

    1990-03-01

    Research programs on catalysis and surface chemistry are presented. A total of fifty-seven topics are included. Areas of research include heterogeneous catalysis; catalysis in hydrogenation, desulfurization, gasification, and redox reactions; studies of surface properties and surface active sites; catalyst supports; chemical activation, deactivation; selectivity, chemical preparation; molecular structure studies; sorption and dissociation. Individual projects are processed separately for the data bases. (CBS)

  7. The surface chemistry of niobium monoxide: Three low miller index crystal faces

    SciTech Connect (OSTI)

    Womack, J.L.

    1989-01-01

    The stoichiometry, structure, and surface chemistry of the (100), (110), and (111) crystal facets of NbO have been investigated using ultrahigh-vacuum surface-science techniques. Single crystals of NbO were grown by the Czochralski technique for use in these experiments. Auger electron spectroscopy and X-ray photoelectron spectroscopy (XPS) have been used to determine the stoichiometry and chemical state of the three NbO surfaces. The structure of the three crystal faces was examined by low energy electron diffraction (LEED). Surface chemistry was probed by performing temperature programmed desorption (TPD) experiments with water, CO, alcohols, n-hexane, and ethene. The strength of the interactions of these molecules with the surfaces studied provide information on the types of chemistry taking place on the surface. The three, clean NbO surfaces showed a slight oxidation of the surface compared to bulk stoichiometry as determined by XPS. The LEED patterns of the three NbO crystal facets were consistent with surface structures expected from termination of the bulk NbO structure. The superlattice spots present in all the LEED patterns were consistent with the ordered vacancies in the bulk crystal structure. The surfaces could be oxidized, with high oxygen exposure, to a stoichiometry of NbO{sub 2.3}. We hypothesize NbO{sub 2} as the surface compound. The carbon peak shape of the Auger spectrum indicated formation of a carbide surface under certain surface conditions. The surface chemical studies indicated that the NbO surfaces interacted more strongly with alcohols than with water or CO. Hexane and ethene both bonded weakly to the surfaces as well. Interesting reforming or isomerization products were observed for a few adsorbate/surface systems. Some of these products have been tentatively identified.

  8. Nanoporous Gold as a Neural Interface Coating: Effects of Topography, Surface Chemistry, and Feature Size

    SciTech Connect (OSTI)

    Chapman, Christopher A. R.; Chen, Hao; Stamou, Marianna; Biener, Juergen; Biener, Monika M.; Lein, Pamela J.; Seker, Erkin

    2015-02-23

    We report that designing neural interfaces that maintain close physical coupling of neurons to an electrode surface remains a major challenge for both implantable and in vitro neural recording electrode arrays. Typically, low-impedance nanostructured electrode coatings rely on chemical cues from pharmaceuticals or surface-immobilized peptides to suppress glial scar tissue formation over the electrode surface (astrogliosis), which is an obstacle to reliable neuron–electrode coupling. Nanoporous gold (np-Au), produced by an alloy corrosion process, is a promising candidate to reduce astrogliosis solely through topography by taking advantage of its tunable length scale. In the present in vitro study on np-Au’s interaction with cortical neuron–glia co-cultures, we demonstrate that the nanostructure of np-Au achieves close physical coupling of neurons by maintaining a high neuron-to-astrocyte surface coverage ratio. Atomic layer deposition-based surface modification was employed to decouple the effect of morphology from surface chemistry. Additionally, length scale effects were systematically studied by controlling the characteristic feature size of np-Au through variations in the dealloying conditions. In conclusion, our results show that np-Au nanotopography, not surface chemistry, reduces astrocyte surface coverage while maintaining high neuronal coverage and may enhance neuron–electrode coupling through nanostructure-mediated suppression of scar tissue formation.

  9. Nanoporous Gold as a Neural Interface Coating: Effects of Topography, Surface Chemistry, and Feature Size

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

    Chapman, Christopher A. R.; Chen, Hao; Stamou, Marianna; Biener, Juergen; Biener, Monika M.; Lein, Pamela J.; Seker, Erkin

    2015-02-23

    We report that designing neural interfaces that maintain close physical coupling of neurons to an electrode surface remains a major challenge for both implantable and in vitro neural recording electrode arrays. Typically, low-impedance nanostructured electrode coatings rely on chemical cues from pharmaceuticals or surface-immobilized peptides to suppress glial scar tissue formation over the electrode surface (astrogliosis), which is an obstacle to reliable neuron–electrode coupling. Nanoporous gold (np-Au), produced by an alloy corrosion process, is a promising candidate to reduce astrogliosis solely through topography by taking advantage of its tunable length scale. In the present in vitro study on np-Au’s interactionmore » with cortical neuron–glia co-cultures, we demonstrate that the nanostructure of np-Au achieves close physical coupling of neurons by maintaining a high neuron-to-astrocyte surface coverage ratio. Atomic layer deposition-based surface modification was employed to decouple the effect of morphology from surface chemistry. Additionally, length scale effects were systematically studied by controlling the characteristic feature size of np-Au through variations in the dealloying conditions. In conclusion, our results show that np-Au nanotopography, not surface chemistry, reduces astrocyte surface coverage while maintaining high neuronal coverage and may enhance neuron–electrode coupling through nanostructure-mediated suppression of scar tissue formation.« less

  10. Koel applies science of surface chemistry to fusion research at PPPL |

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

    Princeton Plasma Physics Lab Koel applies science of surface chemistry to fusion research at PPPL By Catherine Zandonella March 26, 2012 Tweet Widget Google Plus One Share on Facebook To study the interactions of lithium under conditions similar to what might be found in a fusion reactor, lithium on a sample of TZM molybdenum, which is an alloy of molybdenum, titanium, zirconium and carbon known for its high strength and temperature properties, is heated inside an ultrahigh vacuum chamber

  11. Oxidation of activated carbon fibers: Effect on pore size, surface chemistry, and adsorption properties

    SciTech Connect (OSTI)

    Mangun, C.L.; Benak, K.R.; Daley, M.A.; Economy, J.

    1999-12-01

    Activated carbon fibers (ACFs) were oxidized using both aqueous and nonaqueous treatments. As much as 29 wt% oxygen can be incorporated onto the pore surface in the form of phenolic hydroxyl, quinine, and carboxylic acid groups. The effect of oxidation on the pore size, pore volume, and the pore surface chemistry was thoroughly examined. The average micropore size is typically affected very little by aqueous oxidation while the micropore volume and surface area decreases with such a treatment. In contrast, the micropore size and micropore volume both increase with oxidation in air. Oxidation of the fibers produces surface chemistries in the pore that provide for enhanced adsorption of basic (ammonia) and polar (acetone) molecules at ambient and nonambient temperatures. The adsorption capacity of the oxidized fibers for acetone is modestly better than the untreated ACFs while the adsorption capacity for ammonia can increase up to 30 times compared to untreated ACFs. The pore surface chemical makeup was analyzed using elemental analysis, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and X-ray photoelectron spectroscopy (XPS).

  12. Thermal chemistry of the Cu-KI5 atomic layer deposition precursor on a copper surface

    SciTech Connect (OSTI)

    Ma, Qiang; Zaera, Francisco

    2015-01-01

    The thermal chemistry of a Cu(I) ketoiminate complex, Cu-KI5, resulting from the modification of the known Air Products CupraSelect{sup } copper CVD precursor Cu(hfac)(tmvs) designed to tether the two ligands via an isopropoxide linker, was studied under ultrahigh vacuum on a Cu(110) single-crystal surface by using a combination of temperature programmed desorption (TPD) and x-ray photoelectron spectroscopy. Adsorption at low temperatures was determined to take place via the displacement of the vinyl ligand by the surface. Molecular desorption was seen at 210?K, and the evolution of Cu(II)-KI5{sub 2} was established to take place at 280?K, presumably from a disproportionation reaction that also leads to the deposition of Cu(0). Other sets of desorption products were seen at 150, 250, and 430?K, all containing copper atoms and small organic moieties with molecular masses below 100 amu. The latter TPD peak in particular indicates significant fragmentation of the ligands, likely at the CN bond that holds the vinylsilane-isopropoxide moiety tethered to the ketoimine fragment, and possibly also at the union between the vinylsilane and the alkoxide linker. The 430?K temperature measured for this chemistry may set an upper limit for clean Cu film deposition, but since reactivity on the surface was also found to be inhibited at higher surface coverages, it may be delayed to higher temperatures under atomic layer deposition conditions.

  13. Effects of extreme pressure additive chemistry on rolling element bearing surface durability

    SciTech Connect (OSTI)

    Evans, Ryan D.; Nixon, H. P.; Darragh, Craig V.; Howe, Jane Y; Coffey, Dorothy W

    2007-01-01

    Lubricant additives have been known to affect rolling element bearing surface durability for many years. Tapered roller bearings were used in fatigue testing of lubricants formulated with gear oil type additive systems. These systems have sulfur- and phosphoruscontaining compounds used for gear protection as well as bearing lubrication. Several variations of a commercially available base additive formulation were tested having modified sulfur components. The variations represent a range of ''active'' extreme pressure (EP) chemistries. The bearing fatigue test results were compared with respect to EP formulation and test conditions. Inner ring near-surface material in selected test bearings was evaluated on two scales: the micrometer scale using optical metallography and the nanometer scale using transmission electron microscopy (TEM). Focused-ion beam (FIB) techniques were used for TEM specimen preparation. Imaging and chemical analysis of the bearing samples revealed near-surface material and tribofilm characteristics. These results are discussed with respect to the relative fatigue lives.

  14. Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2015-05-14

    The order provides requirements and responsibilities for administering work force discipline and corrective actions. Supersedes DOE O 3750.1.

  15. Chemistry of SOFC Cathode Surfaces: Fundamental Investigation and Tailoring of Electronic Behavior

    SciTech Connect (OSTI)

    Yildiz, Bilge; Heski, Clemens

    2013-08-31

    1) Electron tunneling characteristics on La0.7Sr0.3MnO3 (LSM) thin-film surfaces were studied up to 580oC in 10-3mbar oxygen pressure, using scanning tunneling microscopy/ spectroscopy (STM/STS). A threshold-like drop in the tunneling current was observed at positive bias in STS, which is interpreted as a unique indicator for the activation polarization in cation oxygen bonding on LSM cathodes. Sr-enrichment was found on the surface at high temperature using Auger electron spectroscopy, and was accompanied by a decrease in tunneling conductance in STS. This suggests that Sr-terminated surfaces are less active for electron transfer in oxygen reduction compared to Mn-terminated surfaces on LSM. 2) Effects of strain on the surface cation chemistry and the electronic structure are important to understand and control for attaining fast oxygen reduction kinetics on transition metal oxides. Here, we demonstrate and mechanistically interpret the strain coupling to Sr segregation, oxygen vacancy formation, and electronic structure on the surface of La0.7Sr0.3MnO3 (LSM) thin films as a model system. Our experimental results from x-ray photoelectron spectroscopy and scanning tunneling spectroscopy are discussed in light of our first principles-based calculations. A stronger Sr enrichment tendency and a more facile oxygen vacancy formation prevail for the tensile strained LSM surface. The electronic structure of the tensile strained LSM surface exhibits a larger band gap at room temperature, however, a higher tunneling conductance near the Fermi level than the compressively strained LSM at elevated temperatures in oxygen. Our findings suggest lattice strain as a key parameter to tune the reactivity of perovskite transition metal oxides with oxygen in solid oxide fuel cell cathodes. 3) Cation segregation on perovskite oxide surfaces affects vastly the oxygen reduction activity and stability of solid oxide fuel cell (SOFC) cathodes. A unified theory that explains the physical

  16. Untangling the Chemical Evolution of Titan's Atmosphere and Surface -- From Homogeneous to Heterogeneous Chemistry

    SciTech Connect (OSTI)

    Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney; Zhang, Fangtong; Gu, Xibin; Krishtal, Sergey P.; Mebel, Alexander M.; Kostko, Oleg; Ahmed, Musahid

    2010-03-16

    The arrival of the Cassini-Huygens probe at Saturn's moon Titan - the only Solar System body besides Earth and Venus with a solid surface and a thick atmosphere with a pressure of 1.4 atm at surface level - in 2004 opened up a new chapter in the history of Solar System exploration. The mission revealed Titan as a world with striking Earth-like landscapes involving hydrocarbon lakes and seas as well as sand dunes and lava-like features interspersed with craters and icy mountains of hitherto unknown chemical composition. The discovery of a dynamic atmosphere and active weather system illustrates further the similarities between Titan and Earth. The aerosol-based haze layers, which give Titan its orange-brownish color, are not only Titan's most prominent optically visible features, but also play a crucial role in determining Titan's thermal structure and chemistry. These smog-like haze layers are thought to be very similar to those that were present in Earth's atmosphere before life developed more than 3.8 billion years ago, absorbing the destructive ultraviolet radiation from the Sun, thus acting as 'prebiotic ozone' to preserve astrobiologically important molecules on Titan. Compared to Earth, Titan's low surface temperature of 94 K and the absence of liquid water preclude the evolution of biological chemistry as we know it. Exactly because of these low temperatures, Titan provides us with a unique prebiotic 'atmospheric laboratory' yielding vital clues - at the frozen stage - on the likely chemical composition of the atmosphere of the primitive Earth. However, the underlying chemical processes, which initiate the haze formation from simple molecules, have been not understood well to date.

  17. Control of pyrite surface chemistry in physical coal cleaning. Final report

    SciTech Connect (OSTI)

    Luttrell, G.H.; Yoon, R.H.; Richardson, P.E.

    1993-05-19

    In Part I, Surface Chemistry of Coal Pyrite the mechanisms responsible for the inefficient rejection of coal pyrite were investigated using a number of experimental techniques. The test results demonstrate that the hydrophobicity of coal pyrite is related to the surface products formed during oxidation in aqueous solutions. During oxidation, a sulfur-rich surface layer is produced in near neutral pH solutions. This surface layer is composed mainly of sulfur species in the form of an iron-polysulfide along with a smaller amount of iron oxide/hydroxides. The floatability coal pyrite increases dramatically in the presence of frothers and hydrocarbon collectors. These reagents are believed to absorb on the weakly hydrophobic pyrite surfaces as a result of hydrophobic interaction forces. In Part III, Developing the Best Possible Rejection Schemes, a number of pyrite depressants were evaluated in column and conventional flotation tests. These included manganese (Mn) metal, chelating agents quinone and diethylenetriamine (DETA), and several commercially-available organic depressants. Of these, the additives which serve as reducing agents were found to be most effective. Reducing agents were used to prevent pyrite oxidation and/or remove oxidation products present on previously oxidized surfaces. These data show that Mn is a significantly stronger depressant for pyrite than quinone or DETA. Important factors in determining the pyrite depression effect of Mn include the slurry solid content during conditioning, the addition of acid (HCl), and the amount of Mn. The acid helps remove the oxide layer from the surface of Mn and promotes the depression of pyrite by Mn.

  18. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2006-09-11

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various energy sources which will likely include fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch (FT) synthesis involves the adsorption and the activation of CO and H{sub 2}, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. The current commercial catalysts are supported Co and Co-alloys particles. This project set out with the following objectives in mind: (1) understand the reaction mechanisms that control FT kinetics, (2) predict how the intrinsic metal-adsorbate bond affects the sequence of elementary steps in FT, (3) establish the effects of the reaction environment on catalytic activity and selectivity, (4) construct a first-principles based algorithm that can incorporate the detailed atomic surface structure and simulate the kinetics for the myriad of elementary pathways that make up FT chemistry, and (5) suggest a set of optimal features such as alloy composition and spatial configuration, oxide support, distribution of defect sites. As part of this effort we devoted a significant portion of time to develop an ab initio based kinetic Monte Carlo simulation which can be used to follow FT surface chemistry over different transition metal and alloy surfaces defined by the user. Over the life of this program, we have used theory and have developed and applied stochastic Monte Carlo simulations in order to establish the fundamental

  19. The impact of atmospheric aerosols on trace metal chemistry in open ocean surface seawater 3. Lead

    SciTech Connect (OSTI)

    Maring, H.B.; Duce, R.A. )

    1990-04-15

    Atmospheric aerosols collected at Enewetak Atoll in the tropical North Pacific were exposed to seawater in laboratory experiments to assess the impact of atmospheric aerosols on lead chemistry in surface seawater. The net atmospheric flux of soluble lead to the ocean is between 16 and 32 pmol cm{sup {minus}2}/yr at Enewetak. The stable lead isotopic composition of soluble aerosol lead indicates that it is of anthropogenic origin. Anthropogenic aerosol lead from Central and North America appears to be less soluble and/or to dissolve less rapidly than that from Asia. Dissolved organic matter and possibly lower pH appear to increase the nonaluminosilicate aerosol lead solubility and/or dissolution rate. The isotopic composition of lead in air, seawater and dry deposition suggests that after deposition in the ocean, nonaluminosilicate particulate lead can be reinjected into the atmosphere during sea salt aerosol production.

  20. Global distribution and surface activity of macromolecules in offline simulations of marine organic chemistry

    SciTech Connect (OSTI)

    Ogunro, Oluwaseun O.; Burrows, Susannah M.; Elliott, Scott; Frossard, Amanda A.; Hoffman, Forrest M.; Letscher, Robert T.; Moore, J. Keith; Russell, Lynn M.; Wang, Shanlin; Wingenter, Oliver W.

    2015-10-13

    Here, organic macromolecules constitute high percentage components of remote sea spray. They enter the atmosphere through adsorption onto bubbles followed by bursting at the ocean surface, and go on to influence the chemistry of the fine mode aerosol. We present a global estimate of mixed-layer organic macromolecular distributions, driven by offline marine systems model output. The approach permits estimation of oceanic concentrations and bubble film surface coverages for several classes of organic compound. Mixed layer levels are computed from the output of a global ocean biogeochemistry model by relating the macromolecules to standard biogeochemical tracers. Steady state is assumed for labile forms, and for longer-lived components we rely on ratios to existing transported variables. Adsorption is then represented through conventional Langmuir isotherms, with equilibria deduced from laboratory analogs. Open water concentrations locally exceed one micromolar carbon for the total of protein, polysaccharide and refractory heteropolycondensate. The shorter-lived lipids remain confined to regions of strong biological activity. Results are evaluated against available measurements for all compound types, and agreement is generally quite reasonable. Global distributions are further estimated for both fractional coverage of bubble films at the air-water interface and the two-dimensional concentration excess. Overall, we show that macromolecular mapping provides a novel tool for the comprehension of oceanic surfactant distributions. Results may prove useful in planning field experiments and assessing the potential response of surface chemical behaviors to global change.

  1. Global distribution and surface activity of macromolecules in offline simulations of marine organic chemistry

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

    Ogunro, Oluwaseun O.; Burrows, Susannah M.; Elliott, Scott; Frossard, Amanda A.; Hoffman, Forrest M.; Letscher, Robert T.; Moore, J. Keith; Russell, Lynn M.; Wang, Shanlin; Wingenter, Oliver W.

    2015-10-13

    Here, organic macromolecules constitute high percentage components of remote sea spray. They enter the atmosphere through adsorption onto bubbles followed by bursting at the ocean surface, and go on to influence the chemistry of the fine mode aerosol. We present a global estimate of mixed-layer organic macromolecular distributions, driven by offline marine systems model output. The approach permits estimation of oceanic concentrations and bubble film surface coverages for several classes of organic compound. Mixed layer levels are computed from the output of a global ocean biogeochemistry model by relating the macromolecules to standard biogeochemical tracers. Steady state is assumed formore » labile forms, and for longer-lived components we rely on ratios to existing transported variables. Adsorption is then represented through conventional Langmuir isotherms, with equilibria deduced from laboratory analogs. Open water concentrations locally exceed one micromolar carbon for the total of protein, polysaccharide and refractory heteropolycondensate. The shorter-lived lipids remain confined to regions of strong biological activity. Results are evaluated against available measurements for all compound types, and agreement is generally quite reasonable. Global distributions are further estimated for both fractional coverage of bubble films at the air-water interface and the two-dimensional concentration excess. Overall, we show that macromolecular mapping provides a novel tool for the comprehension of oceanic surfactant distributions. Results may prove useful in planning field experiments and assessing the potential response of surface chemical behaviors to global change.« less

  2. Neutron reflectivity study of substrate surface chemistry effects on supported phospholipid bilayer formation on (1120) sapphire.

    SciTech Connect (OSTI)

    Oleson, Timothy A.; Sahai, Nita; Wesolowski, David J; Dura, Joseph A; Majkrzak, Charles F; Giuffre, Anthony J.

    2012-01-01

    Oxide-supported phospholipid bilayers (SPBs) used as biomimetric membranes are significant for a broad range of applications including improvement of biomedical devices and biosensors, and in understanding biomineralization processes and the possible role of mineral surfaces in the evolution of pre-biotic membranes. Continuous-coverage and/or stacjed SPBs retain properties (e.,g. fluidity) more similar to native biological membranes, which is desirable for most applications. Using neutron reflectivity, we examined face coverage and potential stacking of dipalmitoylphosphatidylcholine (DPPC) bilayers on the (1120) face of sapphire (a-Al2O3). Nearly full bilayers were formed at low to neutral pH, when the sapphire surface is positively charged, and at low ionic strength (l=15 mM NaCl). Coverage decreased at higher pH, close to the isoelectric point of sapphire, and also at high I>210mM, or with addition of 2mM Ca2+. The latter two effects are additive, suggesting that Ca2+ mitigates the effect of higher I. These trends agree with previous results for phospholipid adsorption on a-Al2O3 particles determined by adsorption isotherms and on single-crystal (1010) sapphire by atomic force microscopy, suggesting consistency of oxide surface chemistry-dependent effects across experimental techniques.

  3. Administering Workforce Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2014-10-27

    To provide requirements and responsibilities for administering workforce discipline that includes disciplinary, adverse, and alternative corrective actions in the Department of Energy (DOE).

  4. Near-ambient pressure XPS of high-temperature surface chemistry in Sr2Co2O5 thin films

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

    Hong, Wesley T.; Stoerzinger, Kelsey; Crumlin, Ethan J.; Mutoro, Eva; Jeen, Hyoung Jeen; Lee, Ho Nyung; Shao-Horn, Yang

    2016-02-11

    Transition metal perovskite oxides are promising electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells, but a lack of fundamental understanding of oxide surfaces impedes the rational design of novel catalysts with improved device efficiencies. In particular, understanding the surface chemistry of oxides is essential for controlling both catalytic activity and long-term stability. Thus, elucidating the physical nature of species on perovskite surfaces and their catalytic enhancement would generate new insights in developing oxide electrocatalysts. In this article, we perform near-ambient pressure XPS of model brownmillerite Sr2Co2O5 (SCO) epitaxial thin films with different crystallographic orientations. Detailed analysis of themore » Co 2p spectra suggests that the films lose oxygen as a function of temperature. Moreover, deconvolution of the O 1s spectra shows distinct behavior for (114)-oriented SCO films compared to (001)-oriented SCO films, where an additional bulk oxygen species is observed. These findings indicate a change to a perovskite-like oxygen chemistry that occurs more easily in (114) SCO than (001) SCO, likely due to the orientation of oxygen vacancy channels out-of-plane with respect to the film surface. This difference in surface chemistry is responsible for the anisotropy of the oxygen surface exchange coefficient of SCO and may contribute to the enhanced ORR kinetics of La0.8Sr0.2CoO3-δ thin films by SCO surface particles observed previously.« less

  5. Effects of surface chemistry and microstructure of electrolyte on oxygen reduction kinetics of solid oxide fuel cells

    SciTech Connect (OSTI)

    Park, Joong Sun; An, Jihwan; Lee, Min Hwan; Prinz, Friedrich B.; Lee, Wonyoung

    2015-07-10

    In this study, we report systematic investigation of the surface properties of yttria-stabilized zirconia (YSZ) electrolytes with the control of the grain boundary (GB) density at the surface, and its effects on electrochemical activities. The GB density of thin surface layers deposited on single crystal YSZ substrates is controlled by changing the annealing temperature (750-1450 °C). Higher oxygen reduction reactions (ORR) kinetics is observed in samples annealed at lower temperatures. The higher ORR activity is ascribed to the higher GB density at the YSZ surface where 'mobile' oxide ion vacancies are more populated. Meanwhile, oxide ion vacancies concurrently created with yttrium segregation at the surface at the higher annealing temperature are considered inactive to oxygen incorporation reactions. Our results provide additional insight into the interplay between the surface chemistry, microstructures, and electrochemical activity. They potentially provide important guidelines for engineering the electrolyte electrode interfaces of solid oxide fuel cells for higher electrochemical performance.

  6. Surface Chemistry of GaP(001) and InP(001) in Contact with Water...

    Office of Scientific and Technical Information (OSTI)

    DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Journal of Physical Chemistry C, vol. 118, no. 2, December 20, 2013, pp. 1062 ...

  7. Thermal chemistry of copper(I)-N,N '-di-sec-butylacetamidinate on Cu(110) single-crystal surfaces

    SciTech Connect (OSTI)

    Ma Qiang; Zaera, Francisco; Gordon, Roy G.

    2012-01-15

    The surface chemistry of copper(I)-N,N'-di-sec-butylacetamidinate on Cu(110) single-crystal surfaces has been characterized under ultrahigh vacuum by temperature programmed desorption (TPD) and X-ray photoelectron spectroscopy. A series of thermal stepwise conversions were identified, starting with the partial dissociative adsorption of the copper acetamidinate dimers into a mixture of monomers and dimers on the surface. An early dissociation of a C-N bond leads to the production of N-sec-butylacetamidine, which is detected in TPD experiments in three temperature regimes, the last one centered around 480 K. Butene, and a small amount of butane, is also detected above approximately 500 K, and hydrogen production, an indication of dehydrogenation of surface fragments, is observed at 460, 550 and 670 K. In total, only about 10% of the initial copper(I)-N,N'-di-sec-butylacetamidinate adsorbed monolayer decomposes, and only about {approx}3% of carbon is left behind on the surface after heating to high temperatures. The implications of this surface chemistry to the design of chemical film growth processes using copper acetamidinates as precursors are discussed.

  8. Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1983-03-23

    The order provides guidance and procedures and states responsibilities for maintaining work force discipline in DOE. Chg 1, dated 3-11-85; Chg 2, dated 1-6-86; Chg 3, dated 3-21-89; Chg 4, dated 8-2-90; Chg 5, dated 3-9-92; Chg 6, dated 8-21-92, cancels Chg 5.

  9. Effects of surface chemistry and microstructure of electrolyte on oxygen reduction kinetics of solid oxide fuel cells

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

    Park, Joong Sun; An, Jihwan; Lee, Min Hwan; Prinz, Friedrich B.; Lee, Wonyoung

    2015-07-10

    In this study, we report systematic investigation of the surface properties of yttria-stabilized zirconia (YSZ) electrolytes with the control of the grain boundary (GB) density at the surface, and its effects on electrochemical activities. The GB density of thin surface layers deposited on single crystal YSZ substrates is controlled by changing the annealing temperature (750-1450 °C). Higher oxygen reduction reactions (ORR) kinetics is observed in samples annealed at lower temperatures. The higher ORR activity is ascribed to the higher GB density at the YSZ surface where 'mobile' oxide ion vacancies are more populated. Meanwhile, oxide ion vacancies concurrently created withmore » yttrium segregation at the surface at the higher annealing temperature are considered inactive to oxygen incorporation reactions. Our results provide additional insight into the interplay between the surface chemistry, microstructures, and electrochemical activity. They potentially provide important guidelines for engineering the electrolyte electrode interfaces of solid oxide fuel cells for higher electrochemical performance.« less

  10. Experimental and computational investigation of acetic acid deoxygenation over oxophilic molybdenum carbide: Surface chemistry and active site identity

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

    Schaidle, Joshua A.; Blackburn, Jeffrey; Farberow, Carrie A.; Nash, Connor; Steirer, K. Xerxes; Clark, Jared; Robichaud, David J.; Ruddy, Daniel A.

    2016-01-21

    Ex situ catalytic fast pyrolysis (CFP) is a promising route for producing fungible biofuels; however, this process requires bifunctional catalysts that favor C–O bond cleavage, activate hydrogen at near atmospheric pressure and high temperature (350–500 °C), and are stable under high-steam, low hydrogen-to-carbon environments. Recently, early transition-metal carbides have been reported to selectively cleave C–O bonds of alcohols, aldehydes, and oxygenated aromatics, yet there is limited understanding of the metal carbide surface chemistry under reaction conditions and the identity of the active sites for deoxygenation. In this study, we evaluated molybdenum carbide (Mo2C) for the deoxygenation of acetic acid, anmore » abundant component of biomass pyrolysis vapors, under ex situ CFP conditions, and we probed the Mo2C surface chemistry, identity of the active sites, and deoxygenation pathways using in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations.« less

  11. Analysis of Surface Chemistry and Detector Performance of Chemically Process CdZnTe crystals

    SciTech Connect (OSTI)

    HOSSAIN A.; Yang, G.; Sutton, J.; Zergaw, T.; Babalola, O. S.; Bolotnikov, A. E.; Camarda. ZG. S.; Gul, R.; Roy, U. N., and James, R. B.

    2015-10-05

    The goal is to produce non-conductive smooth surfaces for fabricating low-noise and high-efficiency CdZnTe devices.

  12. Solid Oxide Fuel Cell Cathodes. Unraveling the Relationship Between Structure, Surface Chemistry and Oxygen Reduction

    SciTech Connect (OSTI)

    Gopalan, Srikanth

    2013-03-31

    In this work we have considered oxygen reduction reaction on LSM and LSCF cathode materials. In particular we have used various spectroscopic techniques to explore the surface composition, transition metal oxidation state, and the bonding environment of oxygen to understand the changes that occur to the surface during the oxygen reduction process. In a parallel study we have employed patterned cathodes of both LSM and LSCF cathodes to extract transport and kinetic parameters associated with the oxygen reduction process.

  13. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2002-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction product was found to be weakly adsorbed on Co. Analysis of the microscopic reverse reaction of water activation indicates that this process has a very low activation barrier. Consequently, any water which forms desorbs or is activated to form surface hydroxyl intermediates.

  14. Atomic Scale Imaging of the Electronic Structure and Chemistry of Graphene and Its Precursors on Metal Surfaces

    SciTech Connect (OSTI)

    Flynn, George W

    2015-02-16

    Executive Summary of Final Report for Award DE-FG02-88ER13937 Project Title: Atomic Scale Imaging of the Electronic Structure and Chemistry of Graphene and its Precursors on Metal Surfaces Applicant/Institution: Columbia University Principal Investigator: George W. Flynn Objectives: The objectives of this project were to reveal the mechanisms and reaction processes that solid carbon materials undergo when combining with gases such as oxygen, water vapor and hydrocarbons. This research was focused on fundamental chemical events taking place on single carbon sheets of graphene, a two-dimensional, polycyclic carbon material that possesses remarkable chemical and electronic properties. Ultimately, this work is related to the role of these materials in mediating the formation of polycyclic aromatic hydrocarbons (PAH’s), their reactions at interfaces, and the growth of soot particles. Our intent has been to contribute to a fundamental understanding of carbon chemistry and the mechanisms that control the formation of PAH’s, which eventually lead to the growth of undesirable particulates. We expect increased understanding of these basic chemical mechanisms to spur development of techniques for more efficient combustion of fossil fuels and to lead to a concomitant reduction in the production of undesirable solid carbon material. Project Description: Our work treated specifically the surface chemistry aspects of carbon reactions by using proximal probe (atomic scale imaging) techniques to study model systems of graphene that have many features in common with soot forming reactions of importance in combustion flames. Scanning tunneling microscopy (STM) is the main probe technique that we used to study the interfacial structure and chemistry of graphene, mainly because of its ability to elucidate surface structure and dynamics with molecular or even atomic resolution. Scanning tunneling spectroscopy (STS), which measures the local density of quantum states over a single

  15. Use of North American and European air quality networks to evaluate global chemistry-climate modeling of surface ozone

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

    Schnell, J. L.; Prather, M. J.; Josse, B.; Naik, V.; Horowitz, L. W.; Cameron-Smith, P.; Bergmann, D.; Zeng, G.; Plummer, D. A.; Sudo, K.; et al

    2015-04-16

    We test the current generation of global chemistry-climate models in their ability to simulate observed, present-day surface ozone. Models are evaluated against hourly surface ozone from 4217 stations in North America and Europe that are averaged over 1° × 1° grid cells, allowing commensurate model-measurement comparison. Models are generally biased high during all hours of the day and in all regions. Most models simulate the shape of regional summertime diurnal and annual cycles well, correctly matching the timing of hourly (~ 15:00) and monthly (mid-June) peak surface ozone abundance. The amplitude of these cycles is less successfully matched. The observedmore » summertime diurnal range (~ 25 ppb) is underestimated in all regions by about 7 ppb, and the observed seasonal range (~ 21 ppb) is underestimated by about 5 ppb except in the most polluted regions where it is overestimated by about 5 ppb. The models generally match the pattern of the observed summertime ozone enhancement, but they overestimate its magnitude in most regions. Most models capture the observed distribution of extreme episode sizes, correctly showing that about 80% of individual extreme events occur in large-scale, multi-day episodes of more than 100 grid cells. The observed linear relationship showing increases in ozone by up to 6 ppb for larger-sized episodes is also matched.« less

  16. Surface chemistry investigation of colloid transport in packed beds. Final report, August 1, 1989--July 31, 1996

    SciTech Connect (OSTI)

    Olson, T.M.

    1996-12-31

    The importance of colloids as co-transport agents for pollutants in subsurface systems hinges on the extent to which electrostatic or other sources of repulsive colloid-collector interactions inhibit their filtration. When electrostatic interactions are favorable, for example when the colloid and groundwater media have opposite charge, colloids may be expected to travel only a few centimeters in saturated porous media. Repulsive electrostatic interactions between colloids and aquifer media with the same charge sign are postulated to significantly mobilize particles. As it happens, however, theories describing particle filtration from first principles, i.e., DLVO (Derjagin and Landau, Verwey and Overbeek) theory, dramatically underestimate filtration rates when colloid-collector interactions are electrostatically repulsive. One of the primary objectives of the project was to experimentally investigate potential reasons for the historical lack of agreement between particle filtration models based on DLVO theory and observed particle deposition rates. An important hypothesis of the study was to test the validity of the assumption of surface homogeneity, as required by these models. The approach was to focus on collector surfaces that were commonly used as model systems, e.g., glass beads and quartz sand. Laboratory-scale column filtration experiments were conducted with colloidal polystyrene latex spheres. Collector surface preparation and cleaning approaches were examined, as well as the effects of solution chemistry.

  17. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock; David A. Walthall

    2006-05-07

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various different energy sources potentially including fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch synthesis involves the initiation or activation of CO and H{sub 2} bonds, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. Commercially viable catalysts include supported Co and Co-alloys. Over the first two years of this project we have used ab initio methods to determine the adsorption energies for all reactants, intermediates, and products along with the overall reaction energies and their corresponding activation barriers over the Co(0001) surface. Over the third year of the project we developed and advanced an ab initio-based kinetic Monte Carlo simulation code to simulate Fischer Tropsch synthesis. This report details our work over the last year which has focused on the derivation of kinetic parameters for the elementary steps involved in FT synthesis from ab initio density functional theoretical calculations and the application of the kinetic Monte Carlo algorithm to simulate the initial rates of reaction for FT over the ideal Co(0001) surface. The results from our simulations over Co(0001) indicate the importance of stepped surfaces for the activation of adsorbed CO. In addition, they demonstrate that the dominant CH{sub x}* surface intermediate under steady state conditions is CH*. This strongly suggests that hydrocarbon coupling

  18. Carbon atom, dimer and trimer chemistry on diamond surfaces from molecular dynamics simulations

    SciTech Connect (OSTI)

    Valone, S.M.

    1995-07-01

    Spectroscopic studies of various atmospheres appearing in diamond film synthesis suggest evidence for carbon atoms, dimers, or trimers. Molecular dynamics simulations with the Brenner hydrocarbon potential are being used to investigate the elementary reactions of these species on a hydrogen-terminated diamond (111) surface. In principle these types of simulations can be extended to simulations of growth morphologies, in the 1-2 monolayer regime presently.

  19. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock; Siddharth Chopra

    2003-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in the research and development of the Fischer Tropsch synthesis for converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Pt, Ru and carbon-covered Pt and Ru metal surfaces by using ab initio density functional theoretical calculations. We examine in detail the adsorption sites as well as the binding energies for C, CH, CH{sub 2}, CH3 and CH4 on Pt(111), Ru(0001), 2x2-C-Pt(111) and 2x2-C-Ru(0001). The results indicate that the binding energies increase with decreasing the hydrogen in the fragment molecule, i.e. CH{sub 4} < CH{sub 3} < CH{sub 2} < CH < C. More specifically the work analyzes the elementary steps involved in the activation of methane. This is simply the reverse set of steps necessary for the hydrogenation of C to CH{sub 4}. The results indicate that these hydrocarbon intermediates bind more strongly to Ru than Pt. The introduction of co-adsorbed carbon atoms onto both Ru(0001) as well as Pt(111) significantly increased the overall energies as well as the activation barriers for C-H bond activation. The results suggest that Ru may be so active that it initially can initially activate CH4 into CH or C but ultimately it dies because the CH and C intermediates poison the surface and thus kill its activity. Methane can dissociate on Pt but subsequent hydrocarbon coupling reactions act to remove the surface carbon.

  20. Atmospheric Chemistry

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

    chemistry Atmospheric Chemistry Atmospheric Chemistry is the study of the composition of the atmosphere, the sources and fates of gases and particles in air, and changes induced by ...

  1. Actinide Chemistry

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

    Actinide Chemistry Actinide chemistry serves a critical role in addressing global threats Project Description At Los Alamos, scientists are using actinide analytical chemistry to ...

  2. Analysis Of Post-Wet-Chemistry Heat Treatment Effects On Nb SRF Surface Resistance

    SciTech Connect (OSTI)

    Dhakal, Pashupati; Ciovati, Gianluigi; Kneisel, Peter K.; Myneni, Ganapati Rao

    2014-02-01

    Most of the current research in superconducting radio frequency (SRF) cavities is focused on ways to reduce the construction and operating cost of SRF-based accelerators as well as on the development of new or improved cavity processing techniques. The increase in quality factors is the result of the reduction of the surface resistance of the materials. A recent test on a 1.5 GHz single cell cavity made from ingot niobium of medium purity and heat treated at 1400 deg C in a ultra-high vacuum induction furnace resulted in a residual resistance of ~ 1n{Omega} and a quality factor at 2.0 K increasing with field up to ~ 5×10{sup 10} at a peak magnetic field of 90 mT. In this contribution, we present some results on the investigation of the origin of the extended Q{sub 0}-increase, obtained by multiple HF rinses, oxypolishing and heat treatment of “all Nb” cavities.

  3. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2005-06-13

    As petroleum prices continue to rise and the United States seeks to reduce its dependency on foreign oil, there is a renewed interest in the research and development of more efficient and alternative energy sources, such as fuel cells. One approach is to utilize processes that can produce long-chain hydrocarbons from other sources. One such reaction is Fischer-Tropsch synthesis. Fischer-Tropsch synthesis is a process by which syngas (CO and H{sub 2}) is converted to higher molecular weight hydrocarbons. The reaction involves a complex set of bond-breaking and bond-making reactions, such as CO and H{sub 2} activation, hydrocarbon hydrogenation reactions, and hydrocarbon coupling reactions. This report details our initial construction of an ab initio based kinetic Monte Carlo code that can be used to begin to simulate Fischer-Tropsch synthesis over model Co(0001) surfaces. The code is based on a stochastic kinetic formalism that allows us to explicitly track the transformation of all reactants, intermediates and products. The intrinsic kinetics for the simulations were derived from the ab initio results that we reported in previous year summaries.

  4. Surface chemistry of BORAZON: I, Analysis of the three cubic boron nitride materials: Type 1, 510, and 550

    SciTech Connect (OSTI)

    Moddeman, W.E.; Foose, D.S.; Bowling, W.C.; Burke, A.R.; Kasten, L.S.; Cassidy, R.T.

    1992-03-25

    Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) were used to characterize the surface chemistry of three BORAZON* materials: Type I, 510, and 550. Samples were examined in the ``as-received`` condition and following heat treatments in air. Boron oxides were found on the Type I and 550 BORAZON crystals; oxide thicknesses were estimated to be 15A. The titanium-coated product, 510, was found to have a discontinuous titanium coating with a TiO{sub 2} layer that was approximately 20A thick. Following heat treatment at 800{degrees}C for 1 hr in air, the boron oxide layer on the Type I crystals was found to increase in thickness to approximately 30A. The same heat treatment on the 510 crystals yielded a multi-layered structure consisting of an enriched outer layer of B{sub 2}O{sub 3} over a predominantly TiO{sub 2} one. The entire initial titanium coating was oxidized, and segregated patches of B{sub 2}O{sub 3} (``islands``) were observed. The segregated patches can be explained in terms of the coalescence of liquid B{sub 2}O{sub 3} (melting point = 450{degrees}C). The 550 crystals were oxidized at 500{degrees}C. The oxide formed at this temperature was B{sub x}O (x > 0.67). These results were interpreted in terms of their potential use in sealing BORAZON to glass in vitreous bonding.

  5. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    ... of Mechanical Engineering, Massachusetts Institute of Technology (MIT) Chen, Haydn H. (Haydn H. Chen) - Department of Physics and Materials Science, City University of Hong ...

  6. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    X Y Z Wadley, Haydn (Haydn Wadley) - Intelligent Processing of Materials Laboratory & Department of Materials Science and Engineering, University of Virginia Waks, Edo (Edo Waks) - ...

  7. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    of Electrical Engineering, Technion, Israel Institute of Technology Fish, Jacob (Jacob Fish) - Department of Civil Engineering and Engineering Mechanics, Columbia ...

  8. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    (Alexander Palevski) - School of Physics and Astronomy, Tel Aviv University Pan, Ning (Ning Pan) - Nanomaterials in the Environment, Agriculture, and Technology Center & ...

  9. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Engineering, Purdue University Xu, Yongbing (Yongbing Xu) - Department of Electronics, University of York (UK) Xue, Liang (Liang Xue) - Department of Mechanical ...

  10. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Biomolecular Engineering, University of California at Berkeley Iglesias, Jos Roberto (Jos Roberto Iglesias) - Instituto de Fsica, Universidade Federal do Rio Grande do Sul ...

  11. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Venky (Venky Narayanamurti) - School of Engineering and Applied Sciences, Harvard University Nasibulin, Albert (Albert Nasibulin) - Skoltech Natelson, Douglas (Douglas ...

  12. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    of Engineering and Applied Sciences, Harvard University Mahmoodi, Hamid (Hamid ... Sciences & Department of Physics, Harvard University McBride, Carl (Carl McBride) - ...

  13. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

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    Aizenberg, Joanna (Joanna Aizenberg) - School of Engineering and Applied Sciences, Harvard ... of Engineering and Applied Sciences, Harvard University Go back to Individual ...

  14. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

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    ... (Eugene Demler) - Department of Physics, Harvard University Demouchy, Sylvie (Sylvie ... (Zvonimir Dogic) - Rowland Institute at Harvard, Harvard University Dokmeci, Mehmet ...

  15. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    ... Rodrguez, Fernando (Fernando Rodrguez) - Departamento De Ciencias de La Tierra Y Fsica de la Materia Condensada, Universidad de Cantabria Rodriguez, Roberto (Roberto ...

  16. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Zabaras, Nicholas J. (Nicholas J. Zabaras) - School of Engineering, University of Warwick Zaccarelli, Emanuela (Emanuela Zaccarelli) - Dipartimento di Fisica, Universit di Roma ...

  17. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

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    (Patricio Vargas) - Departamento de Fsica, Universidad Tcnica Federico Santa ... Luis (Luis Via) - Departamento de Fsica de Materiales, Universidad Autnoma de ...

  18. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

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    (Mrcia Russman Gallas) - Instituto de Fsica, Universidade Federal do Rio Grande do ... (Guennady Gusev) - Departamento de Fsica dos Materiais e Mecnica, Universidade ...

  19. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    University of South Florida Olgun, Daniel (Daniel Olgun) - Departamento de Fsica, Centro de Investigacin y de Estudios Avanzados del IPN Olson, Tamara (Tamara Olson) ...

  20. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

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    et Chimie Industrielles Lai, S.K. Department of Physics, ... Korea University Lee, Ka Yee C. (Ka Yee C. Lee) - Department ... Stanford University Lewis, Jennifer (Jennifer Lewis) ...

  1. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Johnson) - Department of Physics and Astronomy, University of Oklahoma Jonas, Ulrich (Ulrich Jonas) - Institute of Electronic Structure and Laser, Foundation for Research and ...

  2. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    ... (David Tomnek) - Department of Physics and Astronomy, Michigan State University Tonouchi, Masayoshi (Masayoshi Tonouchi) - Institute of Laser Engineering, Osaka University ...

  3. Browse by Discipline -- E-print Network Subject Pathways: Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Kafesaki, Maria (Maria Kafesaki) - Institute of Electronic Structure and Laser, Foundation ... Charles (Charles Kane) - Department of Physics and Astronomy, University of Pennsylvania ...

  4. Actinide Chemistry

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

    Actinide Chemistry Actinide Chemistry Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise David Gallimore Actinide Analytical Chemistry Email Rebecca Chamberlin Actinide Analytical Chemistry Email Josh Smith Chemistry Communications Email Along with the lanthanides, they are often called "the f-elements" because they have valence electrons in the f shell. Actinide chemistry serves a

  5. Combustion chemistry

    SciTech Connect (OSTI)

    Brown, N.J.

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  6. Nanocrystalline Sm{sub 0.5}Sr{sub 0.5}CoO{sub 3−δ} synthesized using a chelating route for use in IT-SOFC cathodes: Microstructure, surface chemistry and electrical conductivity

    SciTech Connect (OSTI)

    Scurtu, Rares; Somacescu, Simona; Calderon-Moreno, Jose Maria; Culita, Daniela; Bulimestru, Ion; Popa, Nelea; Gulea, Aurelian; Osiceanu, Petre

    2014-02-15

    Nanocrystalline Sm{sub 0.5}Sr{sub 0.5}CoO{sub 3−δ} powders were synthesized by a chelating route using different polyfunctional H{sub x}APC acids (APC=aminopolycarboxylate; x=3, 4, 5). Different homologous aminopolycarboxylic acids, namely nitrilotriacetic (H{sub 3}nta), ethylenediaminetetraacetic (H{sub 4}edta), 1,2-cyclohexanediaminetetracetic (H{sub 4}cdta) and diethylenetriaminepentaacetic (H{sub 5}dtpa) acid, were used as chelating agents to combine Sm, Sr, Co elements into a perovskite structure. The effects of the chelating agents on the crystalline structure, porosity, surface chemistry and electrical properties were investigated. The electrical properties of the perovskite-type materials emphasized that their conductivities in the temperature range of interest (600–800 °C) depend on the nature of the precursors as well as on the presence of a residual Co oxide phase as shown by XRD and XPS analysis. The surface chemistry and the surface stoichiometries were determined by XPS revealing a complex chemical behavior of Sr that exhibits a peculiar “surface phase” and “bulk phase” chemistry within the detected volume (<10 nm). - Graphical abstract: Synthesis of nanocrystalline Sm{sub 0.5}Sr{sub 0.5}CoO{sub 3−δ} powders by a chelating route and the investigation of the microstructure, surface chemistry and electrical properties. Display Omitted - Highlights: • Nanocrystalline Sm{sub 0.5}Sr{sub 0.5}CoO{sub 3−δ} obtained by a chelating synthesis route. • Cubic perovskite structures with crystallite sizes ∼23±2 nm. • The porous nature revealed by N{sub 2} adsorption/desorption (BET). • The surface chemistry and the surface stoichiometries highlighted by XPS. • A complex chemical behavior of Sr exhibits a peculiar “surface phase” and “bulk phase” chemistry.

  7. Chemistry Applications

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

    Chemistry Chemistry Applications Gaussian 09 Gaussian 09 is a connected series of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations. Read More » GAMESS GAMESS (General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package. Read More » AMBER AMBER (Assisted Model Building with Energy Refinement) is the collective name for a suite of programs designed to carry out molecular dynamics

  8. Atmospheric Chemistry and Air Pollution

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

    Gaffney, Jeffrey S.; Marley, Nancy A.

    2003-01-01

    Atmospheric chemistry is an important discipline for understanding air pollution and its impacts. This mini-review gives a brief history of air pollution and presents an overview of some of the basic photochemistry involved in the production of ozone and other oxidants in the atmosphere. Urban air quality issues are reviewed with a specific focus on ozone and other oxidants, primary and secondary aerosols, alternative fuels, and the potential for chlorine releases to amplify oxidant chemistry in industrial areas. Regional air pollution issues such as acid rain, long-range transport of aerosols and visibility loss, and the connections of aerosols to ozonemore » and peroxyacetyl nitrate chemistry are examined. Finally, the potential impacts of air pollutants on the global-scale radiative balances of gases and aerosols are discussed briefly.« less

  9. Reactive Surfaces and Interfaces utilizing 2-Vinyl-4,4-Dimethylazlactone (VDMA): An Example of ??Click?? Chemistry

    SciTech Connect (OSTI)

    Messman, Jamie M; Kilbey, II, S Michael; Lokitz, Bradley S; Hinestrosa Salazar, Juan Pablo; Ankner, John Francis

    2009-01-01

    Creating polymer-modified interfaces decorated with biologically-relevant materials V so-called bio-interfaces V with precise control over the nanoscale structure and properties is of increasing technological importance for a large number of advanced materials applications, including adaptive and/or lubricious biomaterial coatings, electro-actuators (synthetic muscles), biosensors with amplified response, coatings for stealth drug delivery, supports for enzymatic catalysts, protein or antibody arrays, and high affinity separation agents. The ability to design and decorate interfaces with biologically-relevant molecules and understand synthesis-structure-function relationships remains a significant challenge. The overarching objective of this research program is to investigate the polymerization and functionalization of a new class of polymeric materials that are capable of serving as a versatile platform from which bio-interfaces for specific applications can be created and evaluated. Stimuli-responsive (co)polymers containing vinyl dimethyl azlactone (VDMA) have been prepared using free radical polymerization techniques (controlled and conventional). Subsequent immobilization of biomolecules (e.g., dansylcadaverine, N ,N -bis(carboxymethyl)-L-lysine hydrate) on PVDMA-containing surface scaffolds affords bio-interfaces. Reaction of nucleophiles with the azlactone moiety proceeds rapidly, quantitatively, and in the absence of byproducts, which are essential criteria governing the click-type nature of this procedure. The conversion of these materials into polyelectrolytes and bioconjugates can be monitored in real-time using infrared spectroscopy. Additionally, pVDMA polymers prepared using reversible addition fragmentation chain transfer (RAFT) polymerization are the basis for creating polymer brushes by a grafting to approach. We will describe how compositional differences and changes in molecular weight affect the solubility and responsiveness of p

  10. NEW - DOE O 333.1, Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    The order provides requirements and responsibilities for administering work force discipline and corrective actions.

  11. Flame Chemistry

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

    Chemistry - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced Nuclear Energy

  12. Materials Chemistry

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

    Chemistry - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced Nuclear Energy

  13. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    M. Pitzer) - Department of Chemistry, Ohio State University Poeppelmeier, Kenneth R. (Kenneth R. Poeppelmeier) - Department of Chemistry, Northwestern University Porath, ...

  14. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    C. Harrison) - Department of Biological Chemistry and Molecular Pharmacology, Harvard University Hawthorne, M. Frederick (M. Frederick Hawthorne) - Department of Chemistry ...

  15. Flame Chemistry and Diagnostics

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

    Flame Conditions Flame Chemistry Insights (n-butanol flame) Experiment vs. ... Molecular beam sampling "freezes" chemistry Time-of-flight mass spectrometry ...

  16. Imaging the surface morphology, chemistry and conductivity of LiNi 1/3 Fe 1/3 Mn 4/3 O 4 crystalline facets using scanning transmission X-ray microscopy

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

    Zhou, Jigang; Wang, Jian; Cutler, Jeffrey; Hu, Enyuan; Yang, Xiao-Qing

    2016-07-26

    We have employed scanning transmission X-ray microscopy (STXM) using the X-ray fluorescence mode in order to elucidate the chemical structures at Ni, Fe, Mn and O sites from the (111) and (100) facets of micron-sized LiNi1/3Fe1/3Mn4/3O4 energy material particles. Furthermore, STXM imaging using electron yield mode has mapped out the surface conductivity of the crystalline particles. Our study presents a novel approach that visualizes local element segregation, chemistry and conductivity variation among different crystal facets, which will assist further tailoring of the morphology and surface structure of this high voltage spinel lithium ion battery cathode material.

  17. 2011 Organometallic Chemistry (July 10-15, 2011, Salve Regina University, Newport, RI)

    SciTech Connect (OSTI)

    Dr. Emilio Bunel

    2011-07-15

    Organometallic chemistry has played and will continue to play a significant role in helping us understand the way bonds are made or broken in the presence of a transition metal complex. Current challenges range from the efficient exploitation of energy resources to the creative use of natural and artificial enzymes. Most of the new advances in the area are due to our extended understanding of processes at a molecular level due to new mechanistic studies, techniques to detect reaction intermediates and theory. The conference will bring the most recent advances in the field including nanocatalysis, surface organometallic chemistry, characterization techniques, new chemical reactivity and theoretical approaches along with applications to organic synthesis and the discovery of new materials. The Conference will bring together a collection of investigators who are at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with leaders in the field. Six outstanding posters will be selected for short talks. The collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings, provides an avenue for scientists from different disciplines to brainstorm and promotes cross-disciplinary collaborations in the various research areas represented. Graduate students and postdoctoral fellows should also consider participating in the Gordon Research Seminar on Organometallic Chemistry (July 9-10, same location) which is specially designed to promote interaction and discussion between junior scientists.

  18. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    (Craig E. Barnes) - Department of Chemistry, University of Tennessee Barrett, Christopher (Christopher Barrett) - Department of Chemistry, McGill University Barsegov, Valeri ...

  19. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    State University Alavi, Ali (Ali Alavi) - Department of Chemistry, University of Cambridge Allen, Heather C.(Heather C.Allen).- Department of Chemistry, Ohio State University ...

  20. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    ... E.Smalley).- Departments of Chemistry & Physics, Rice University Smith III, Milton R (Milton R Smith III) - Department of Chemistry, Michigan State University Smith, Bradley ...

  1. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    - Department of Chemistry and Biochemistry, University of Regina Eisenthal, Kenneth B. (Kenneth B. Eisenthal) - Department of Chemistry, Columbia University Eldridge, R. Bruce ...

  2. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Xie, Xiaoliang Sunney (Xiaoliang Sunney Xie) - Department of Chemistry and Chemical Biology, Harvard University Xing, Bengang (Bengang Xing) - Division of Chemistry and Biological ...

  3. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Jackson, Sophie (Sophie Jackson) - Department of Chemistry, University of Cambridge Jacobsen, Eric N. (Eric N. Jacobsen) - Department of Chemistry and Chemical Biology, Harvard ...

  4. Browse by Discipline -- E-print Network Subject Pathways: Fossil...

    Office of Scientific and Technical Information (OSTI)

    Xie, Xiaoliang Sunney (Xiaoliang Sunney Xie) - Department of Chemistry and Chemical Biology, Harvard University Xing, Bengang (Bengang Xing) - Division of Chemistry and Biological ...

  5. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Taber, Douglass (Douglass Taber) - Department of Chemistry and Biochemistry, University of ... (Vicente A. Talanquer) - Department of Chemistry and Biochemistry, University of Arizona ...

  6. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Yaghi, Omar M. (Omar M. Yaghi) - Department of Chemistry, University of California at Berkeley Yaliraki, Sophia N. (Sophia N. Yaliraki) - Department of Chemistry, Imperial College, ...

  7. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Van Duyne, Richard P.(Richard P.Van Duyne).- Department of Chemistry, Northwestern University Vardi, Amichay (Amichay Vardi) - Department of Chemistry, Ben-Gurion University Velev, ...

  8. A common-view disciplined oscillator

    SciTech Connect (OSTI)

    Lombardi, Michael A.; Dahlen, Aaron P.

    2010-05-15

    This paper describes a common-view disciplined oscillator (CVDO) that locks to a reference time scale through the use of common-view global positioning system (GPS) satellite measurements. The CVDO employs a proportional-integral-derivative controller that obtains near real-time common-view GPS measurements from the internet and provides steering corrections to a local oscillator. A CVDO can be locked to any time scale that makes real-time common-view data available and can serve as a high-accuracy, self-calibrating frequency and time standard. Measurement results are presented where a CVDO is locked to UTC(NIST), the coordinated universal time scale maintained at the National Institute of Standards and Technology in Boulder, Colorado.

  9. Atomic Scale Imaging of the Electronic Structure and Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Imaging of the Electronic Structure and Chemistry of Graphene and Its Precursors on Metal Surfaces Re-direct Destination: Executive Summary of Final Report for Award...

  10. DRAFT - DOE O 333.1, Administering Work Force Discipline

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    To provide requirements and responsibilities for administering workforce discipline that includes disciplinary, adverse, and alternative corrective actions in the Department of Energy (DOE).

  11. Synthetic and Mechanistic Chemistry publications

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

    Synthetic and Mechanistic Chemistry Synthetic and Mechanistic Synthetic and Mechanistic ... Get Expertise Dave Thorn Chemistry Program Manager Email Josh Smith Chemistry ...

  12. Actinide Analytical Chemistry

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

    AAC Actinide Analytical Chemistry We do analyses that range from assay of the major and ... Group Office (505) 667-4087 The Actinide Analytical Chemistry (C-AAC) Group at Los Alamos ...

  13. Synthetic and Mechanistic Chemistry

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

    and Mechanistic Chemistry Security at center of chemical and mechanistic chemistry research at Lab Project Description Los Alamos scientists are using synthetic and mechanistic chemistry to address energy security and other emerging challenges, including global security and core weapons missions. Synthetic chemistry includes work in ligands for catalysts, fission-products separations for isotope delivery, and labeled substrates for reaction mechanisms. Other research addresses materials

  14. Synthetic and Mechanistic Chemistry

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

    Synthetic and Mechanistic Chemistry Synthetic and Mechanistic Chemistry Synthetic and mechanistic chemical sciences play an important role in Lab missions dedicated to energy security, emerging challenges, global security, and core weapons missions. Get Expertise Dave Thorn Chemistry Program Manager Email Josh Smith Chemistry Communications Email "Research into alternative forms of energy, of which biofuels is a key component, is one of the major national security imperatives of this

  15. ALS Chemistry Lab

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

    ALS Chemistry Lab Print ALS Chemistry Labs The ALS Chemistry Labs are located in the User Support Building (15-130) and in Building 6 (6-2233)*. These spaces are dedicated for chemistry work that involves higher quantities, higher toxicity or reactivity, and/or more complex work activity than is allowed on the ALS experiment floor. In addition, the great majority of hazardous chemicals at the ALS are stored in these facilities. Standard chemical safety engineering, administrative and PPE

  16. ALS Chemistry Lab

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

    ALS Chemistry Lab Print ALS Chemistry Labs The ALS Chemistry Labs are located in the User Support Building (15-130) and in Building 6 (6-2233)*. These spaces are dedicated for chemistry work that involves higher quantities, higher toxicity or reactivity, and/or more complex work activity than is allowed on the ALS experiment floor. In addition, the great majority of hazardous chemicals at the ALS are stored in these facilities. Standard chemical safety engineering, administrative and PPE

  17. ALS Chemistry Lab

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

    Chemistry Lab Print ALS Chemistry Labs The ALS Chemistry Labs are located in the User Support Building (15-130) and in Building 6 (6-2233)*. These spaces are dedicated for chemistry work that involves higher quantities, higher toxicity or reactivity, and/or more complex work activity than is allowed on the ALS experiment floor. In addition, the great majority of hazardous chemicals at the ALS are stored in these facilities. Standard chemical safety engineering, administrative and PPE controls

  18. IN-PACKAGE CHEMISTRY ABSTRACTION

    SciTech Connect (OSTI)

    E. Thomas

    2005-07-14

    This report was developed in accordance with the requirements in ''Technical Work Plan for Postclosure Waste Form Modeling'' (BSC 2005 [DIRS 173246]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as a function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model, which uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model, which is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials, and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed (CDSP) waste packages containing high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor diffusing into the waste package, and (2) seepage water entering the waste package as a liquid from the drift. (1) Vapor-Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H{sub 2}O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Liquid-Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package.

  19. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    ... of Chemistry and Chemical Biology, Harvard University Lim, Sang-Hyun (Sang-Hyun Lim) ... of Chemistry and Chemical Biology, Harvard University Liu, Gang-yu (Gang-yu Liu) - ...

  20. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    H I J K L M N O P Q R S T U V W X Y Z Gao, Song (Song Gao) - College of Chemistry, Peking University Garfunkel, Eric (Eric Garfunkel) - Department of Chemistry and Chemical ...

  1. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    O'Keeffe, Michael (Michael O'Keeffe) - Department of Chemistry and Biochemistry, Arizona State University O'Neil, Joe (Joe O'Neil) - Department of Chemistry, University of Manitoba ...

  2. Chemistry of Materials

    Office of Scientific and Technical Information (OSTI)

    Engineering and Materials Science, Dept. of Chemistry, The Smalley Institute for Nanoscale ... University, R.E. Smalley Institute for Nanoscale Science and Tech., Ajayan, Pulickel; ...

  3. DOE fundamentals handbook: Chemistry

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids).

  4. Synthetic and Mechanistic Chemistry

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

    Performing weapons chemistry of targets for cross-section measurements, energetic ligands, and composites. Conducting separations for (1) medical isotope purification and (2) ...

  5. Perspective: Water cluster mediated atmospheric chemistry

    SciTech Connect (OSTI)

    Vaida, Veronica

    2011-07-14

    The importance of water in atmospheric and environmental chemistry initiated recent studies with results documenting catalysis, suppression and anti-catalysis of thermal and photochemical reactions due to hydrogen bonding of reagents with water. Water, even one water molecule in binary complexes, has been shown by quantum chemistry to stabilize the transition state and lower its energy. However, new results underscore the need to evaluate the relative competing rates between reaction and dissipation to elucidate the role of water in chemistry. Water clusters have been used successfully as models for reactions in gas-phase, in aqueous condensed phases and at aqueous surfaces. Opportunities for experimental and theoretical chemical physics to make fundamental new discoveries abound. Work in this field is timely given the importance of water in atmospheric and environmental chemistry.

  6. In-Package Chemistry Abstraction

    SciTech Connect (OSTI)

    E. Thomas

    2004-11-09

    This report was developed in accordance with the requirements in ''Technical Work Plan for: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model that uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model that is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed waste packages that contain both high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor that diffuses into the waste package, and (2) seepage water that enters the waste package from the drift as a liquid. (1) Vapor Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H2O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Water Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package. TSPA-LA uses the vapor influx case for the nominal scenario for simulations where the waste package has been

  7. Sandia National Laboratories: Careers: Chemistry & Chemical Engineering

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

    Chemistry & Chemical Engineering Chemistry research photo Sandia's Combustion Research Facility pioneered the use of chemical-imaging tools, such as laser diagnostics, for combustion applications. Chemists at Sandia conduct research and development at the interface between biology, synthetic chemistry, and surface science to deliver prototype solutions in diverse applications. They provide knowledge about materials structure, properties, and performance and about the processes to produce,

  8. Browse by Discipline -- E-print Network Subject Pathways: Fission...

    Office of Scientific and Technical Information (OSTI)

    U V W X Y Z Talanquer, Vicente A. (Vicente A. Talanquer) - Department of Chemistry and Biochemistry, University of Arizona Taylor, Peter (Peter Taylor) - Department of Mathematics ...

  9. Browse by Discipline -- E-print Network Subject Pathways: Multidiscipl...

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    Allain) - Department of Chemistry and Physics, Southeastern Louisiana University Allen, ... (Lloyd Armstrong Jr.) - Department of Physics and Astronomy, University of Southern ...

  10. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

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    University of Illinois at Urbana-Champaign Ziurys, Lucy M. (Lucy M. Ziurys) - Steward Observatory & Department of Chemistry and Biochemistry, University of Arizona Zubarev, ...

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    of Chemistry, Korea Advanced Institute of Science and Technology Kirby, Brian J. (Brian J. Kirby) - Sibley School of Mechanical and Aerospace Engineering, Cornell ...

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    of Engineering and Applied Sciences, Harvard University Martnez, Todd J. (Todd J. ... of Chemistry and Chemical Biology, Harvard University Mller, Peter (Peter Mller) ...

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    Farrar) - NMR Athinoula A. Martinos Center, Massachusetts General Hospital, Harvard University Farrar, James M. (James M. Farrar) - Department of Chemistry, University of ...

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    Office of Scientific and Technical Information (OSTI)

    of Chemistry, Ohio State University Dyson, Jane (Jane Dyson) - Department of Molecular Biology, Scripps Research Institute Go back to Individual Researchers Collections: A B C D ...

  15. Moderator Chemistry Program

    SciTech Connect (OSTI)

    Dewitt, L.V.; Gibbs, A.; Lambert, D.P.; Bohrer, S.R.; Fanning, R.L.; Houston, M.W.; Stinson, S.L.; Deible, R.W.; Abdel-Khalik, S.I.

    1990-11-01

    Over the past fifteen months, the Systems Chemistry Group of the Reactor Engineering Department has undertaken a comprehensive study of the Department`s moderator chemistry program at Savannah River Site (SRS). An internal review was developed to formalize and document this program. Objectives were as outlined in a mission statement and action plan. In addition to the mission statement and action plan, nine separate task reports have been issued during the course of this study. Each of these task reports is included in this document as a chapter. This document is an organized compilation of the individual reports issued by the Systems Chemistry Group in assessment of SRS moderator chemistry to determine if there were significant gaps in the program as ft existed in October, 1989. While these reviews found no significant gaps in that mode of operation, or any items that adversely affected safety, items were identified that could be improved. Many of the items have already been dear with or are in the process of completion under this Moderator Chemistry Program and other Reactor Restart programs. A complete list of the items of improvement found under this assessment is found in Chapter 9, along with a proposed time table for correcting remaining items that can be improved for the chemistry program of SRS reactors. An additional external review of the moderator chemistry processes, recommendations, and responses to/from the Reactor Corrosion Mitigation Committee is included as Appendix to this compilation.

  16. Moderator Chemistry Program

    SciTech Connect (OSTI)

    Dewitt, L.V.; Gibbs, A.; Lambert, D.P.; Bohrer, S.R.; Fanning, R.L.; Houston, M.W.; Stinson, S.L.; Deible, R.W.; Abdel-Khalik, S.I.

    1990-11-01

    Over the past fifteen months, the Systems Chemistry Group of the Reactor Engineering Department has undertaken a comprehensive study of the Department's moderator chemistry program at Savannah River Site (SRS). An internal review was developed to formalize and document this program. Objectives were as outlined in a mission statement and action plan. In addition to the mission statement and action plan, nine separate task reports have been issued during the course of this study. Each of these task reports is included in this document as a chapter. This document is an organized compilation of the individual reports issued by the Systems Chemistry Group in assessment of SRS moderator chemistry to determine if there were significant gaps in the program as ft existed in October, 1989. While these reviews found no significant gaps in that mode of operation, or any items that adversely affected safety, items were identified that could be improved. Many of the items have already been dear with or are in the process of completion under this Moderator Chemistry Program and other Reactor Restart programs. A complete list of the items of improvement found under this assessment is found in Chapter 9, along with a proposed time table for correcting remaining items that can be improved for the chemistry program of SRS reactors. An additional external review of the moderator chemistry processes, recommendations, and responses to/from the Reactor Corrosion Mitigation Committee is included as Appendix to this compilation.

  17. Detecting bioterrorism: Is chemistry enough?

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

    Detecting bioterrorism: Is chemistry enough? Detecting bioterrorism: Is chemistry enough? In an online webinar, Kristin Omberg will offer discussion on the possibilities and ...

  18. SC e-journals, Chemistry

    Office of Scientific and Technical Information (OSTI)

    ... Acta Glass and Ceramics Global Biogeochemical Cycles Green Chemistry Helvetica Chimica Acta High Energy Chemistry High Temperature Hyle: International Journal for ...

  19. Seawater Chemistry Package

    Energy Science and Technology Software Center (OSTI)

    2005-11-23

    SeaChem Seawater Chemistry package provides routines to calculate pH, carbonate chemistry, density, and other quantities for seawater, based on the latest community standards. The chemistry is adapted from fortran routines provided by the OCMIP3/NOCES project, details of which are available at http://www.ipsl.jussieu.fr/OCMIP/. The SeaChem package can generate Fortran subroutines as well as Python wrappers for those routines. Thus the same code can be used by Python or Fortran analysis packages and Fortran ocean models alike.

  20. DOE fundamentals handbook: Chemistry

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    The Chemistry Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. The handbook includes information on the atomic structure of matter; chemical bonding; chemical equations; chemical interactions involved with corrosion processes; water chemistry control, including the principles of water treatment; the hazards of chemicals and gases, and basic gaseous diffusion processes. This information will provide personnel with a foundation for understanding the chemical properties of materials and the way these properties can impose limitations on the operation of equipment and systems.

  1. EIA: A splintering, exploding discipline with a massive new constituency

    SciTech Connect (OSTI)

    Johnson, Eric P.

    2015-02-15

    After serving 18 years as Editor-in-Chief of Environmental Impact Assessment Review, the author observes that the period 1997–2014, the discipline of EIA: splintered, exploded and saw the rise of the developing-world authors. Publishing has also changed, with shifts from quantity to quality, the rise of open access, and an ever-increasing shortage of reviewers.

  2. Structure, chemistry, and properties of mineral nanoparticles

    SciTech Connect (OSTI)

    Waychunas, G.A.; Zhang, H.; Gilbert, B.

    2008-12-02

    Nanoparticle properties can depart markedly from their bulk analog materials, including large differences in chemical reactivity, molecular and electronic structure, and mechanical behavior. The greatest changes are expected at the smallest sizes, e.g. 10 nm and below, where surface effects are expected to dominate bonding, shape and energy considerations. The precise chemistry at nanoparticle interfaces can have a profound effect on structure, phase transformations, strain, and reactivity. Certain phases may exist only as nanoparticles, requiring transformations in chemistry, stoichiometry and structure with evolution to larger sizes. In general, mineralogical nanoparticles have been little studied.

  3. Browse by Discipline -- E-print Network Subject Pathways: Biology...

    Office of Scientific and Technical Information (OSTI)

    Sciences, Indiana University Schramm, Laurier L. (Laurier L. Schramm) - Chemistry ... Go back to Individual Researchers Collections: A B C D E F G H I J K L M N O P Q R S T U V ...

  4. Pore Surface Engineering with Controlled Loadings of Functional...

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

    Pore Surface Engineering with Controlled Loadings of Functional Groups via Click Chemistry in Highly Stable Metal-Organic Frameworks...

  5. Reaction chemistry of cerium

    SciTech Connect (OSTI)

    1997-01-01

    It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.

  6. Mathematical challenges from theoretical/computational chemistry

    SciTech Connect (OSTI)

    1995-12-31

    The committee believes that this report has relevance and potentially valuable suggestions for a wide range of readers. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computational chemistry; and selected individual researchers. Chapter 2 of this report covers some history of computational chemistry for the nonspecialist, while Chapter 3 illustrates the fruits of some past successful cross-fertilization between mathematical scientists and computational/theoretical chemists. In Chapter 4 the committee has assembled a representative, but not exhaustive, survey of research opportunities. Most of these are descriptions of important open problems in computational/theoretical chemistry that could gain much from the efforts of innovative mathematical scientists, written so as to be accessible introductions to the nonspecialist. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities. Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.

  7. CMR: Chemistry and Metallurgy Research Facility

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

    CMR: Chemistry and Metallurgy Research Facility CMR: Chemistry and Metallurgy Research Facility The Los Alamos National Laboratory (LANL) Chemistry and Metallurgy Research (CMR) ...

  8. Analytical Chemistry Laboratory | Argonne National Laboratory

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

    Chemistry Laboratory provides a broad range of analytical chemistry support services to the scientific and engineering programs. AnalyticalChemistryLaboratoryfactsheet...

  9. LA-2271 CHEMISTRY-GENERAL

    Office of Scientific and Technical Information (OSTI)

    2271 CHEMISTRY-GENERAL TID-4500, 14th Ed. LOS ALAMOS SCIENTIFIC LABORATORY OF THE ... U in Vol. n of A Treatise on Physical Chemistry, edited by H. S. Taylor and S. ...

  10. Advances in atmospheric chemistry modeling: the LLNL impact tropospheric/stratospheric chemistry model

    SciTech Connect (OSTI)

    Rotman, D A; Atherton, C

    1999-10-07

    We present a unique modeling capability to understand the global distribution of trace gases and aerosols throughout both the troposphere and stratosphere. It includes the ability to simulate tropospheric chemistry that occurs both in the gas phase as well as on the surfaces of solid particles. We have used this capability to analyze observations from particular flight campaigns as well as averaged observed data. Results show the model to accurately simulate the complex chemistry occurring near the tropopause and throughout the troposphere and stratosphere.

  11. High Pressure Chemistry

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

    Pressure Chemistry - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced Nuclear

  12. Chemistry of Autoignition

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

    Chemistry of Autoignition - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs Advanced

  13. RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; NUCLEAR MEDICINE; HISTORICAL

    Office of Scientific and Technical Information (OSTI)

    The early days Richards, P. 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; NUCLEAR MEDICINE; HISTORICAL ASPECTS; TECHNETIUM 99; COLLOIDS; MOLYBDENUM...

  14. Extensible Computational Chemistry Environment

    Energy Science and Technology Software Center (OSTI)

    2012-08-09

    ECCE provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies. ECCE was conceived as part of the Environmental Molecular Sciences Laboratory construction to solve the problem of researchers being able to effectively utilize complex computational chemistry codes and massively parallel high performance compute resources. Bringing themore » power of these codes and resources to the desktops of researcher and thus enabling world class research without users needing a detailed understanding of the inner workings of either the theoretical codes or the supercomputers needed to run them was a grand challenge problem in the original version of the EMSL. ECCE allows collaboration among researchers using a web-based data repository where the inputs and results for all calculations done within ECCE are organized. ECCE is a first of kind end-to-end problem solving environment for all phases of computational chemistry research: setting up calculations with sophisticated GUI and direct manipulation visualization tools, submitting and monitoring calculations on remote high performance supercomputers without having to be familiar with the details of using these compute resources, and performing results visualization and analysis including creating publication quality images. ECCE is a suite of tightly integrated applications that are employed as the user moves through the modeling process.« less

  15. Chemistry Division annual progress report for period ending April 30, 1993

    SciTech Connect (OSTI)

    Poutsma, M.L.; Ferris, L.M.; Mesmer, R.E.

    1993-08-01

    The Chemistry Division conducts basic and applied chemical research on projects important to DOE`s missions in sciences, energy technologies, advanced materials, and waste management/environmental restoration; it also conducts complementary research for other sponsors. The research are arranged according to: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, chemistry of advanced inorganic materials, structure and dynamics of advanced polymeric materials, chemistry of transuranium elements and compounds, chemical and structural principles in solvent extraction, surface science related to heterogeneous catalysis, photolytic transformations of hazardous organics, DNA sequencing and mapping, and special topics.

  16. Challenges of tomorrow. chemistry

    SciTech Connect (OSTI)

    Steindler, M.J. )

    1989-11-01

    According to the author, nuclear materials are going to play an increasing role in concerns regarding proliferation and international affair, with an increased demand for clean electric power, and in environmental and health and safety issues. Challenges range from detecting a single species in a sea of others at molar ratios of 10-{sup 12}, or smaller, to a knowledge of the fundamental physical chemistry (e.g., thermodynamics, activity coefficients, etc., of a two phase system, containing about 40 materials, at 500{sup 0}C) for the lanthanide and actinide elements produced during reactor operation. Other concerns are identified and discussed.

  17. Synthetic and Mechanistic Chemistry publications

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

    Synthetic and Mechanistic Chemistry » Synthetic and Mechanistic Synthetic and Mechanistic publications Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise Dave Thorn Chemistry Program Manager Email Josh Smith Chemistry Communications Email "Research into alternative forms of energy, of which biofuels is a key component, is one of the major national security imperatives of this century.

  18. Henry Taube and Coordination Chemistry

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

    Henry Taube and Coordination Chemistry Resources with Additional Information Henry Taube Chuck Painter/Stanford News Service Henry Taube, a Marguerite Blake Wilbur Professor of Chemistry, Emeritus, at Stanford University, received the 1983 Nobel Prize in Chemistry "for his work on the mechanisms of electron transfer reactions, especially in metal complexes" Taube 'received a doctorate from the University of California-Berkeley in 1940 and was an instructor there from 1940-41. "I

  19. Synthetic and Mechanistic Chemistry

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

    ... films as substrates that grow nanostructured silver nanoparticles. The nanoparticles can be used for surface enhanced Raman spectroscopy (SERS) for molecular sensing applications. ...

  20. Department of Chemistry | Center for Catalytic HydrocarbonFunctionali...

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

    Chemistry Faculty & Research Outreach Programs Graduate Studies Events & Seminars ... electrochemistry, bioinorganic chemistry, materials chemistry and quantum mechanics. ...

  1. (Lead-lithium corrosion and chemistry)

    SciTech Connect (OSTI)

    Tortorelli, P.F.

    1990-09-21

    The traveler participated in the 1990 European Workshop on Lead-Lithium Corrosion and Chemistry. Main areas of emphasis in the European liquid metal (exclusively Pb-17 at. % Li) program are now on deposition effects and corrosion-resistant surface product layers that can also serve as barriers to tritium permeation and insulators. Dr. Tortorelli also visited Harwell Laboratory to discuss innovative methods of corrosion analysis. He attended the 16th Symposium on Fusion Technology in London and the initial meeting of the Program Committee for the Second International Symposium on Fusion Nuclear Technology, which will be held in June 1991. He toured the JET facilities as part of the SOFT program.

  2. Chemistry for Measurement and Detection Science publications

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

    Chemistry for Measurement and Detection Science » Chemistry for Measurement and Detection Science publications Chemistry for Measurement and Detection Science publications Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise Randy Drake Actinide Analytical Chemistry Email Kirk Rector Physical Chemistry & Applied Spectroscopy Email Josh Smith Chemistry Communications Email Los Alamos is one of

  3. Exhaust Phosphorous Chemistry and Catalyst Poisoning | Department...

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

    Chemistry and Catalyst Poisoning Exhaust Phosphorous Chemistry and Catalyst Poisoning 2004 Diesel Engine Emissions Reduction (DEER) Conference Presentation: Oak Ridge National ...

  4. NREL: Transportation Research - Fuel Chemistry Research

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

    Chemistry Research Photo of a hand holding a beaker containing a clear yellow liquid. NREL ... Photo by Dennis Schroeder, NREL NREL's fuel chemistry research explores how biofuels, ...

  5. Martin Karplus Wins Nobel Prize in Chemistry

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

    Home News & Publications News Center News Martin Karplus Wins Nobel Prize in Chemistry Martin Karplus Wins Nobel Prize in Chemistry October 9, 2013 Contact: Linda Vu, ...

  6. Computational Actinide Chemistry: Reliable Predictions and New...

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

    Computational Actinide Chemistry: Reliable Predictions and New Concepts PI Name: David ... 100 Million Year: 2014 Research Domain: Chemistry The project will obtain some of the ...

  7. Redox Chemistry of Anthraquinone Derivatives Via Simulations...

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

    August 27, 2014, Research Highlights Redox Chemistry of Anthraquinone Derivatives Via ... S. Assary, Investigation of the Redox Chemistry of Anthraquinone Derivatives Using ...

  8. Understanding and Manipulating Solution Chemistry of Polysulfides...

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

    Understanding and Manipulating Solution Chemistry of Polysulfides for Lithium Sulfur Batteries (Top)Fundamental details regarding the solution chemistry of polysulfides in organic ...

  9. Chemistry and Material Sciences Codes at NERSC

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

    Chemistry and Material Sciences Codes Chemistry and Material Sciences Codes at NERSC April 6, 2011 Last edited: 2016-04-29 11:35:1

  10. Grain boundary chemistry effects on environment-induced crack growth of iron-based alloys

    SciTech Connect (OSTI)

    Jones, R.H.

    1992-11-01

    Relation between grain boundary chemistry and environment-induced crack growth of Fe-based alloys is reviewed. The importance of the cleanliness of steels is clearly demonstrated by direct relations between grain boundary chemistry and crack growth behavior for both H and anodic dissolution-induced crack growth. Relationships between strain to failure, work of fracture, K[sub ISCC], crack velocity and fracture mode and grain boundary chemistry are presented. Only results in which the grain boundary chemistry has been measured directly by Auger electron spectroscopy (AES) on intergranular surfaces exposed by in situ fracture have been considered in this review.

  11. Grain boundary chemistry effects on environment-induced crack growth of iron-based alloys

    SciTech Connect (OSTI)

    Jones, R.H.

    1992-11-01

    Relation between grain boundary chemistry and environment-induced crack growth of Fe-based alloys is reviewed. The importance of the cleanliness of steels is clearly demonstrated by direct relations between grain boundary chemistry and crack growth behavior for both H and anodic dissolution-induced crack growth. Relationships between strain to failure, work of fracture, K{sub ISCC}, crack velocity and fracture mode and grain boundary chemistry are presented. Only results in which the grain boundary chemistry has been measured directly by Auger electron spectroscopy (AES) on intergranular surfaces exposed by in situ fracture have been considered in this review.

  12. Hot atom chemistry and radiopharmaceuticals

    SciTech Connect (OSTI)

    Krohn, Kenneth A.; Moerlein, Stephen M.; Link, Jeanne M.; Welch, Michael J.

    2012-12-19

    The chemical products made in a cyclotron target are a combined result of the chemical effects of the nuclear transformation that made the radioactive atom and the bulk radiolysis in the target. This review uses some well-known examples to understand how hot atom chemistry explains the primary products from a nuclear reaction and then how radiation chemistry is exploited to set up the optimal product for radiosynthesis. It also addresses the chemical effects of nuclear decay. There are important principles that are common to hot atom chemistry and radiopharmaceutical chemistry. Both emphasize short-lived radionuclides and manipulation of high specific activity nuclides. Furthermore, they both rely on radiochromatographic separation for identification of no-carrieradded products.

  13. Henry Taube and Coordination Chemistry

    Office of Scientific and Technical Information (OSTI)

    Taube 'received a doctorate from the University of California-Berkeley in 1940 and was an instructor there from 1940-41. "I became deeply interested in chemistry soon after I came ...

  14. National Nuclear Chemistry Summer School

    Office of Energy Efficiency and Renewable Energy (EERE)

    The Division of Nuclear Chemistry and Technology of the American Chemical Society (ACS) is sponsoring two INTENSIVE six-week Summer Schools in Nuclear and Radiochemistry for undergraduates. Funding is provided by the US Department of Energy.

  15. National Nuclear Chemistry Summer School

    Office of Energy Efficiency and Renewable Energy (EERE)

    he Division of Nuclear Chemistry and Technology of the American Chemical Society (ACS) is sponsoring two INTENSIVE six-week Summer Schools in Nuclear and Radiochemistry for undergraduates. Funding...

  16. Nuclear Science/Nuclear Chemistry

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

    nuclear science nuclear chemistry Nuclear Science/Nuclear Chemistry Nuclear Physics The 10-MV tandem accelerator at CAMS provides a platform for conducting nuclear physics experiment both for basic science and lab mission-related programs. For example, we performed a new cross section measurement of the astrophysically important reaction 40Ca(a,g)44Ti in which high purity CaO targets were irradiated with helium ions at several different discrete energies. The reaction rate was measured on-line

  17. Chemistry, Life, and Earth Sciences

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

    ADCLES Chemistry, Life, and Earth Sciences The CLES Directorate is home to world class capabilities in chemistry, bioscience, and earth and environmental sciences. Structural protein research Structural protein research A wide range of protein folding research Field Instrument Deployments and Operations (FIDO) Field Instrument Deployments and Operations (FIDO) Atmospheric science research Quantum Dots Quantum Dots Quantum dot research for energy and light Contact Us Associate Director Nan Sauer

  18. Surface Induced Magnetism in Quantum Dots

    SciTech Connect (OSTI)

    Meulenberg, R W; Lee, J I

    2009-08-20

    The study of nanometer sized semiconductor crystallites, also known as quantum dots (QDs), has seen rapid advancements in recent years in scientific disciplines ranging from chemistry, physics, biology, materials science, and engineering. QD materials of CdSe, ZnSe, InP, as well as many others, can be prepared in the size range of 1-10 nm producing uniform, nearly monodisperse materials that are typically coated with organic molecules [1-3]. The strength of charge carrier confinement, which dictates the size-dependent properties, in these QDs depends on the nature of the material and can be correlated to the Bohr radius for the system of interest. For instance, the Bohr radius for CdSe is {approx} 5 nm, while in the more covalent structure of InP, the Bohr radius approaches {approx} 10 nm. The study of CdSe QDs has been particularly extensive during the last decade because they exhibit unique and tunable optical properties and are readily synthesized with high-crystallinity and narrow size dispersions. Although the core electronic properties of CdSe are explained in terms of the quantum confinement model, experimental efforts to elucidate the surface structure of these materials have been limited. Typically, colloidal CdSe QDs are coated with an organic surfactant, which typically consists of an organo-phosphine, -thiol, or -amine, that has the function of energetically relaxing defect states via coordination to partially coordinated surface atoms. The organic surfactant also acts to enhance carrier confinement and prevent agglomeration of the particles. Chemically, it has been shown that the bonding of the surfactant to the CdSe QD occurs through Cd atoms resulting cleavage of the Se atoms and formation of a Cd-rich (i.e. non-stoichiometric) particle [5].

  19. Modification of heterogeneous chemistry by complex substrate morphology

    SciTech Connect (OSTI)

    Henson, B.F.; Buelow, S.J.; Robinson, J.M.

    1998-12-31

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). Chemistry in many environmental systems is determined at some stage by heterogeneous reaction with a surface. Typically the surface exists as a dispersion or matrix of particulate matter or pores, and a determination of the heterogeneous chemistry of the system must address the extent to which the complexity of the environmental surface affects the reaction rates. Reactions that are of current interest are the series of chlorine nitrate reactions important in polar ozone depletion. The authors have applied surface spectroscopic techniques developed at LANL to address the chemistry of chlorine nitrate reactions on porous nitric and sulfuric acid ice surfaces as a model study of the measurement of complex, heterogeneous reaction rates. The result of the study is an experimental determination of the surface coverage of one adsorbed reagent and a mechanism of reactivity based on the dependence of this coverage on temperature and vapor pressure. The resulting mechanism allows the first comprehensive modeling of chlorine nitrate reaction probability data from several laboratories.

  20. Chemistry for Measurement and Detection Science

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

    Chemistry for Measurement and Detection Science Chemistry for Measurement and Detection Science Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise Randy Drake Actinide Analytical Chemistry Email Kirk Rector Physical Chemistry & Applied Spectroscopy Email Josh Smith Chemistry Communications Email Los Alamos is one of two FBI "hub" laboratories for analyzing bulk special nuclear

  1. Appendix C Analytical Chemistry Data

    Office of Legacy Management (LM)

    C1.O Moltezuma Creek Hardness Dat Surface Water Copper Data Summa ...... CI-9 Surface Water Radium-228 Dat Surface Water Radon-222 Data Summary ......

  2. Multi-discipline Waste Acceptance Process at the Nevada National Security Site - 13573

    SciTech Connect (OSTI)

    Carilli, Jhon T.; Krenzien, Susan K.

    2013-07-01

    The Nevada National Security Site low-level radioactive waste disposal facility acceptance process requires multiple disciplines to ensure the protection of workers, the public, and the environment. These disciplines, which include waste acceptance, nuclear criticality, safety, permitting, operations, and performance assessment, combine into the overall waste acceptance process to assess low-level radioactive waste streams for disposal at the Area 5 Radioactive Waste Management Site. Four waste streams recently highlighted the integration of these disciplines: the Oak Ridge Radioisotope Thermoelectric Generators and Consolidated Edison Uranium Solidification Project material, West Valley Melter, and classified waste. (authors)

  3. Nanoscale Phase Separation, Cation Ordering, and Surface Oxygen Chemistry in Pristine Li1.2Ni0.2Mn0.6O2 for Li-Ion Batteries

    SciTech Connect (OSTI)

    Gu, Meng; Genc, Arda; Belharouak, Ilias; Wang, Dapeng; Amine, Khalil; Thevuthasan, Suntharampillai; Baer, Donald R.; Zhang, Jiguang; Browning, Nigel D.; Liu, Jun; Wang, Chong M.

    2013-05-14

    Li-rich layered material Li1.2Ni0.2Mn0.6O2 possesses high voltage and high specific capacity, which makes it an attractive candidate for the transportation industry and sustainable energy storage systems. The rechargeable capacity of the Li-ion battery is linked largely to the structural stability of the cathode materials during the charge-discharge cycles. However, the structure and cation distribution in pristine (un-cycled) Li1.2Ni0.2Mn0.6O2 have not yet been fully characterized. Using a combination of aberration-corrected scanning/transmission electron microscopy, X-ray dispersive energy spectroscopy (XEDS), electron energy loss spectroscopy (EELS), and complementary multislice image simulation, we have probed the crystal structure, cation/anion distribution, and electronic structure of Li1.2Ni0.2Mn0.6O2 nanoparticle. We discovered that the electronic structure and valence state of transition metal ions show significant variations, which have been identified to be attributed to the oxygen deficiency near the particle surfaces. Characterization of the nanoscale phase separation and cation ordering in the pristine material are critical for understanding the capacity and voltage fading of this material for battery application.

  4. FLIBE chemistry studies

    SciTech Connect (OSTI)

    Clemmer, R.G. ); Sze, D.K.; Blackburn, P.E.; VanDeventer, E.; Maroni, V.A. )

    1990-10-01

    A 2:1 mixture of LiF and BeF{sub 2} (FLIBE), is a potential tritium breeder material for fusion reactors, in particular, the Advanced Safe Pool Immersed Reactor (ASPIRE). A limited experimental campaign was conducted in an effort to test the postulates of the ASPIRE concept: namely, that MoF{sub 6} is effective in controlling the tritium species by maintaining the FT form and that MoF{sub 6} can serve as a source to plate out Mo on surfaces, thereby making the FLIBE system compatible with the corrosive FT. It was demonstrated experimentally that successive additions of MoF{sub 6} achieved quantitative (i.e., greater than 99.7%) conversion of H{sub 2} to HF. Thus, MoF{sub 6} is effective in controlling the tritium species. The degree of conversion of H{sub 2} to H demonstrates that H does not attack MO to form H{sub 2}. This supports the postulate that the system is compatible with Mo. Thus, if it were possible to plate out and maintain a coating of Mo on all surfaces in contact with the FLIBE system, the ASPIRE concept could work. Thermodynamic calculations also confirmed that MoF{sub 6} should be capable of quantitatively (>99.9%) converting H{sub 2} to HF. There is both experimental and theoretical evidence that a number of MoF{sub x} species are present in both the gas phase and the FLIBE solution. 17 refs., 3 figs., 3 tabs.

  5. 2010 Tetrapyrroles, Chemistry & Biology of Gordon Research Conference

    SciTech Connect (OSTI)

    Angela Wilks

    2010-07-30

    The objective of the Chemistry & Biology of Tetrapyrroles Gordon Conference is to bring together researchers from diverse disciplines that otherwise would not interact. By bringing biologists, chemists, engineers and clinicians with a common interest in tetrapyrroles the conference provides a forum for cross-disciplinary ideas and collaboration. The perspective provided by biologists, chemists, and clinicians working in fields such as newly discovered defects in human porphyrin metabolism, the myriad of strategies for light harvesting in photosynthetic organisms, novel tetrapyrroles that serve as auxiliary chromophores or enzyme cofactors, synthetic strategies in the design of novel tetrapyrrole scaffolds, and tetrapyrrole based cell signaling and regulatory systems, makes this conference unique in the field. Over the years the growing evidence for the role of tetrapyrroles and their reactive intermediates in cell signaling and regulation has been of increasing importance at this conference. The 2010 conference on Chemistry & Biology of Tetrapyrroles will focus on many of these new frontiers as outlined in the preliminary program listed. Speakers will emphasize unpublished results and new findings in the field. The oral sessions will be followed by the highly interactive afternoon poster sessions. The poster sessions provide all conferees with the opportunity to present their latest research and to exchange ideas in a more informal setting. As in the past, this opportunity will continue during the nightly social gathering that takes place in the poster hall following the evening lectures. All conferees are encouraged to submit and present posters. At the conference the best poster in the areas of biology, chemistry and medicine will be selected by a panel of previous conference chairs.

  6. Family Chemistry | GE Global Research

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

    Family Chemistry Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click to share (Opens in new window) Click to share on LinkedIn (Opens in new window) Click to share on Tumblr (Opens in new window) Family Chemistry Family gathers at the dinner table and, sometimes, the conference table or the science lab. Paul and Mark Buckley both work at the Global Research Center in Niskayuna, New York and, collectively, have more than 45 years of experience

  7. Role of inorganic chemistry on nuclear energy examined

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

    Role of inorganic chemistry on nuclear energy examined Role of inorganic chemistry on nuclear energy examined Inorganic chemistry can provide insight and improve technical issues ...

  8. Chemistry and Processing of Nanostructured Materials

    SciTech Connect (OSTI)

    Fox, G A; Baumann, T F; Hope-Weeks, L J; Vance, A L

    2002-01-18

    Nanostructured materials can be formed through the sol-gel polymerization of inorganic or organic monomer systems. For example, a two step polymerization of tetramethoxysilane (TMOS) was developed such that silica aerogels with densities as low as 3 kg/m{sup 3} ({approx} two times the density of air) could be achieved. Organic aerogels based upon resorcinol-formaldehyde and melamine-formaldehyde can also be prepared using the sol-gel process. Materials of this type have received significant attention at LLNL due to their ultrafine cell sizes, continuous porosity, high surface area and low mass density. For both types of aerogels, sol-gel polymerization depends upon the transformation of these monomers into nanometer-sized clusters followed by cross-linking into a 3-dimensional gel network. While sol-gel chemistry provides the opportunity to synthesize new material compositions, it suffers from the inability to separate the process of cluster formation from gelation. This limitation results in structural deficiencies in the gel that impact the physical properties of the aerogel, xerogel or nanocomposite. In order to control the properties of the resultant gel, one should be able to regulate the formation of the clusters and their subsequent cross-linking. Towards this goal, we are utilizing dendrimer chemistry to separate the cluster formation from the gelation so that new nanostructured materials can be produced. Dendrimers are three-dimensional, highly branched macromolecules that are prepared in such a way that their size, shape and surface functionality are readily controlled. The dendrimers will be used as pre-formed clusters of known size that can be cross-linked to form an ordered gel network.

  9. Chemistry of Cobalt-Platinum Nanocatalysts

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

    Chemistry of Cobalt-Platinum Nanocatalysts Chemistry of Cobalt-Platinum Nanocatalysts Print Monday, 25 February 2013 15:59 Bimetallic cobalt-platinum (CoPt) nanoparticles are ...

  10. George A. Olah, Carbocation and Hydrocarbon Chemistry

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

    George A. Olah, Carbocation and Hydrocarbon Chemistry Resources with Additional Information * Patents George A. Olah Courtesy Rand Larson, Morningstar Productions George Olah received the 1994 Nobel Prize in Chemistry "for his contribution to carbocation chemistry" and his 'role in the chemistry of hydrocarbons. In particular, he developed superacids ... that are much stronger than ordinary acids, are non-nucleophilic, and are fluid at low temperatures. In such media ... carbocations

  11. Eleventh international symposium on radiopharmaceutical chemistry

    SciTech Connect (OSTI)

    1995-12-31

    This document contains abstracts of papers which were presented at the Eleventh International Symposium on Radiopharmaceutical Chemistry. Sessions included: radiopharmaceuticals for the dopaminergic system, strategies for the production and use of labelled reactive small molecules, radiopharmaceuticals for measuring metabolism, radiopharmaceuticals for the serotonin and sigma receptor systems, labelled probes for molecular biology applications, radiopharmaceuticals for receptor systems, radiopharmaceuticals utilizing coordination chemistry, radiolabelled antibodies, radiolabelling methods for small molecules, analytical techniques in radiopharmaceutical chemistry, and analytical techniques in radiopharmaceutical chemistry.

  12. Interfacial Chemistry and Engineering Annual Report 2000

    SciTech Connect (OSTI)

    Grate, Jay W.

    2001-08-01

    This annual report describes the research and staff accomplishments in 2000 for the EMSL Interfacial Chemistry and Engineering Directorate.

  13. Martin Karplus Wins Nobel Prize in Chemistry

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

    Home » News & Publications » News » Center News » Martin Karplus Wins Nobel Prize in Chemistry Martin Karplus Wins Nobel Prize in Chemistry October 9, 2013 Contact: Linda Vu, +1 510 495 2402, lvu@lbl.gov Karplus605v1.jpg Martin Karplus On Wednesday, the Nobel Prize in Chemistry was awarded to three scientists for pioneering methods in computational chemistry that have brought a deeper understanding of complex chemical structure and reactions in biochemical systems. These methods can

  14. CMR: Chemistry and Metallurgy Research Facility

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

    CMR: Chemistry and Metallurgy Research Facility CMR: Chemistry and Metallurgy Research Facility The Los Alamos National Laboratory (LANL) Chemistry and Metallurgy Research (CMR) building supports research and experimental activities for plutonium and uranium analytical chemistry and metallurgy. CMR capabilities support a number of national security programs, such as non-proliferation and nuclear safeguards. The CMR Facility In 1952, the first LANL CMR facility was completed. At that time, the

  15. Chemistry and Materials Science, 1990--1991. [Second annual report

    SciTech Connect (OSTI)

    Sugihara, T.T.; Bruner, J.M.; McElroy, L.A.

    1991-12-31

    This 2-year (FY 1990-91) contains 49 technical articles in ten sections: research sampler, metals and alloys, energetic materials, chemistry and physics of advanced materials, bonding and reactions at surfaces and interfaces, superconductivity, energy R and D, waste processing and management, characterization and analysis, and facilities and instrumentation. Two more sections list department personnel, their publications etc., consultants, and summary of department budgets. The articles are processed separately for the data base. (DLC)

  16. (Chemistry of the global atmosphere)

    SciTech Connect (OSTI)

    Marland, G.

    1990-09-27

    The traveler attended the conference The Chemistry of the Global Atmosphere,'' and presented a paper on the anthropogenic emission of carbon dioxide (CO{sub 2}) to the atmosphere. The conference included meetings of the International Global Atmospheric Chemistry (IGAC) programme, a core project of the International Geosphere/Biosphere Programme (IGBP) and the traveler participated in meetings on the IGAC project Development of Global Emissions Inventories'' and agreed to coordinate the working group on CO{sub 2}. Papers presented at the conference focused on the latest developments in analytical methods, modeling and understanding of atmospheric CO{sub 2}, CO, CH{sub 4}, N{sub 2}O, SO{sub 2}, NO{sub x}, NMHCs, CFCs, and aerosols.

  17. Chemistry-nuclear chemistry division. Progress report, October 1979-September 1980

    SciTech Connect (OSTI)

    Ryan, R.R. (comp.)

    1981-05-01

    This report presents the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, element migration and fixation, inorganic chemistry, isotope separation and analysis, atomic and molecular collisions, molecular spectroscopy, muonic x rays, nuclear cosmochemistry, nuclear structure and reactions, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  18. Physical Chemistry and Applied Spectroscopy

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

    PCS Physical Chemistry and Applied Spectroscopy We perform basic and applied research in support of the Laboratory's national security mission and serve a wide range of customers. Contact Us Group Leader Kirk Rector Deputy Group Leader Jeff Pietryga Group Office (505) 667-7121 Postdoctoral researcher Young-Shin Park characterizing emission spectra of LEDs in the Los Alamos National Laboratory optical laboratory. Postdoctoral researcher Young-Shin Park characterizing emission spectra of LEDs in

  19. Physics and Chemistry of Materials

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

    1 Physics and Chemistry of Materials Developing new science and technologies needed for the national security of the United States by understanding how basic forces operating at the atomic level manifest themselves in the properties of matter at the macroscopic level. Molecular docking simulations The influence of small organic molecules on the operation and mechanism of electron transfer in enzymatic anodes. Molecular docking simulations The influence of small organic molecules on the operation

  20. Surface chemistry control for selective fossil resin flotation

    DOE Patents [OSTI]

    Miller, J.D.; Yi, Y.; Yu, Q.

    1994-06-07

    A froth flotation method is disclosed for separating fine particles of fossil resin by use of frothing reagents which include an aliphatic organic compound having a polar group and containing not more than four carbon atoms. Butanol is an effective frothing reagent in this method. 12 figs.

  1. Surface chemistry control for selective fossil resin flotation

    DOE Patents [OSTI]

    Miller, Jan D.; Yi, Ye; Yu, Qiang

    1994-01-01

    A froth flotation method is disclosed for separating fine particles of fossil resin from by use of frothing reagents which include an aliphatic organic compound having a polar group and containing not more than four carbon atoms. Butanol is an effective frothing reagent in this method.

  2. 2014 CHEMICAL REACTIONS AT SURFACES GORDON RESEARCH CONFERENCE AND GORDON RESEARCH SEMINAR (APRIL 28-MAY 3, 2013 - LES DIABLERETS CONFERENCE CENTER, LES DIABLERETS, SWITZERLAND)

    SciTech Connect (OSTI)

    Stair, Peter C.

    2013-02-03

    presentations on chemistry at solid and liquid surfaces of relevance to catalysis, synthesis, photochemistry, environmental science, and tribology. Topics include: Fundamental Surface Chemistry; Catalysis; Solid Liquid and Aerosol Interfaces; Surface Photochemistry; Synthesis of Surfaces; Environmental Interfaces; Hot Topics in Surface Chemical Reactions; Tribology; Gas-Surface Scattering and Reactions; Novel Materials and Environments.

  3. Materials Chemistry and Performance of Silicone-Based Replicating Compounds.

    SciTech Connect (OSTI)

    Brumbach, Michael T.; Mirabal, Alex James; Kalan, Michael; Trujillo, Ana B; Hale, Kevin

    2014-11-01

    Replicating compounds are used to cast reproductions of surface features on a variety of materials. Replicas allow for quantitative measurements and recordkeeping on parts that may otherwise be difficult to measure or maintain. In this study, the chemistry and replicating capability of several replicating compounds was investigated. Additionally, the residue remaining on material surfaces upon removal of replicas was quantified. Cleaning practices were tested for several different replicating compounds. For all replicating compounds investigated, a thin silicone residue was left by the replica. For some compounds, additional inorganic species could be identified in the residue. Simple solvent cleaning could remove some residue.

  4. Chemistry

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

    The ALS provides the intense x-ray radiation necessary for studies of crystals that, ... understanding-at the molecular, atomic, and electronic level-of how chemical ...

  5. Appendix SOTERM: Actinide Chemistry Source Term

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

    SOTERM-2014 Actinide Chemistry Source Term United States Department of Energy Waste Isolation Pilot Plant Carlsbad Field Office Carlsbad, New Mexico Compliance Recertification Application 2014 Appendix SOTERM-2014 Actinide Chemistry Source Term Table of Contents SOTERM-1.0 Introduction SOTERM-2.0 Expected WIPP Repository Conditions, Chemistry, and Processes SOTERM-2.1 Ambient Geochemical Conditions SOTERM-2.2 Repository Conditions SOTERM-2.2.1 Repository Pressure SOTERM-2.2.2 Repository

  6. 2.10 Heavy Element Chemistry

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

    6 6/1/2011 2.10 Heavy Element Chemistry For more than 50 years, the Office of Science and predecessor agencies have supported the discovery and study of the actinide elements, in particular the transuranium elements-atoms that are heavier than uranium. Glenn Seaborg and Ed McMillan of the Lawrence Berkeley National Laboratory, 1951 Nobel Laureates in Chemistry for the discovery of plutonium and other actinide elements, began this quest. Today, the Heavy Element Chemistry program continues the

  7. Role of inorganic chemistry on nuclear energy examined

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

    Role of inorganic chemistry on nuclear energy examined Role of inorganic chemistry on nuclear energy examined Inorganic chemistry can provide insight and improve technical issues surrounding nuclear power production and waste disposition. July 31, 2013 Aspects of inorganic chemistry related to nuclear energy. Aspects of inorganic chemistry related to nuclear energy. John Gordon of LANL's Inorganic, Isotope and Actinide Chemistry group guest edited the issue. The journal Inorganic Chemistry

  8. Role of inorganic chemistry on nuclear energy examined

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

    Role of inorganic chemistry on nuclear energy examined Role of inorganic chemistry on nuclear energy examined Inorganic chemistry can provide insight and improve technical issues surrounding nuclear power production and waste disposition. July 31, 2013 Aspects of inorganic chemistry related to nuclear energy. Aspects of inorganic chemistry related to nuclear energy. John Gordon of LANL's Inorganic, Isotope and Actinide Chemistry group guest edited the issue. The journal Inorganic Chemistry

  9. Screen Electrode Materials & Cell Chemistries and Streamlining...

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

    Screening of Electrode Materials & Cell Chemistries and Streamlining Optimization of Electrodes Vehicle Technologies Office Merit Review 2015: Materials Benchmarking Activities for ...

  10. Coordination Chemistry in Magnesium Battery Electrolytes: How...

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

    March 3, 2014, Research Highlights Coordination Chemistry in Magnesium Battery Electrolytes: How Ligands Affect Their Performance (Top) Schematic illustration of the solution ...

  11. George A. Olah, Carbocation and Hydrocarbon Chemistry

    Office of Scientific and Technical Information (OSTI)

    are excellent combustion fuels and feedstocks for ethylene and propylene production. ... Technical Report, 1980 Superacid Catalyzed Coal Conversion Chemistry. 1st and 2nd ...

  12. understanding the low-temperature combustion chemistry

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

    low-temperature combustion chemistry - Sandia Energy Energy Search Icon Sandia Home ... EnergyWater History Water Monitoring & Treatment Technology Decision Models for ...

  13. Symposium on high temperature and materials chemistry

    SciTech Connect (OSTI)

    Not Available

    1989-10-01

    This volume contains the written proceedings of the Symposium on High Temperature and Materials Chemistry held in Berkeley, California on October 24--25, 1989. The Symposium was sponsored by the Materials and Chemical Sciences Division of Lawrence Berkeley Laboratory and by the College of Chemistry of the University of California at Berkeley to discuss directions, trends, and accomplishments in the field of high temperature and materials chemistry. Its purpose was to provide a snapshot of high temperature and materials chemistry and, in so doing, to define status and directions.

  14. new chemistry to break down cell walls

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

    new chemistry to break down cell walls - Sandia Energy Energy Search Icon Sandia Home ... Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power ...

  15. Chemistry Controls Material's Nanostructure | The Ames Laboratory

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

    Chemistry Controls Material's Nanostructure Tweaking the chemicals used to form nanorods can be used to control their shape.Controlling a nanorod's shape is a key to controlling ...

  16. Introduction to Chemistry and Material Sciences Applications

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

    Intro Chem and MatSci Apps Introduction to Chemistry and Material Sciences Applications June 26, 2012 Last edited: 2016-04-29 11:34:4

  17. Exhaust Phosphorous Chemistry | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    More Documents & Publications Exhaust Phosphorous Chemistry and Catalyst Poisoning The Development of Rapid Aging and Poisoning Protocols for Diesel Aftertreatment Devices Vehicle ...

  18. DOE fundamentals handbook: Chemistry. Volume 2

    SciTech Connect (OSTI)

    Not Available

    1993-01-01

    This handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of chemistry. This volume contains the following modules: reactor water chemistry (effects of radiation on water chemistry, chemistry parameters), principles of water treatment (purpose; treatment processes [ion exchange]; dissolved gases, suspended solids, and pH control; water purity), and hazards of chemicals and gases (corrosives [acids, alkalies], toxic compounds, compressed gases, flammable/combustible liquids).

  19. Categorical Exclusion 4497: Lithium Wet Chemistry Project

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

    Department of Energy Categorical Exclusion Detennination Form Proposed Action Tills: Lithium W@t Chemistry Project (4597) Program or Fild Oftke: Y-12 Site Office L&cationfs)...

  20. 2005 American Conference on Theoretical Chemistry

    SciTech Connect (OSTI)

    Carter, Emily A

    2006-11-19

    The materials uploaded are meant to serve as final report on the funds provided by DOE-BES to help sponsor the 2005 American Conference on Theoretical Chemistry.

  1. George A. Olah, Carbocation and Hydrocarbon Chemistry

    Office of Scientific and Technical Information (OSTI)

    George A. Olah, Carbocation and Hydrocarbon Chemistry Resources with Additional Information * Patents George A. Olah Courtesy Rand Larson, Morningstar Productions George Olah ...

  2. Introduction to Chemistry and Material Sciences Applications

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

    Intro Chem and MatSci Apps Introduction to Chemistry and Material Sciences Applications June 26, 2012 Last edited: 2016-04-29 11:34:4

  3. Vehicle exhaust treatment using electrical discharge and materials chemistry

    SciTech Connect (OSTI)

    Tonkyn, R.G.; Balmer, M.L.; Barlow, S.E.; Orlando, T.M.; Goulette, D.; Hoard, J.

    1997-12-31

    Current 3-way catalytic converters have proven quite effective at removing NO{sub x} from the exhaust of spark ignition vehicles operating near stoichiometric air-to-fuel ratios. However, diesel engines typically operate at very high air-to-fuel ratios. Under such lean burn conditions current catalytic converters are ineffective for NO{sub x} removal. As a result, considerable effort has been made to develop a viable lean NO{sub x} catalyst. Although some materials have been shown to reduce NO{sub x} under lean burn conditions, none exhibit the necessary activity and stability at the high temperatures and humidities found in typical engine exhaust,. As a result, alternative technologies are being explored in an effort to solve the so-called lean NO{sub x} problem. Packed-bed barrier discharge systems are well suited to take advantage of plasma-surface interactions due to the large number of contaminant surface collisions in the bed. The close proximity of the active surface to transient species produced by the plasma may lead to favorable chemistry at considerably lower temperatures than required by thermal catalysts. The authors present data in this paper illustrating that the identity and surface properties of the packing material can alter the discharge-driven chemistry in synthetic leanburn exhaust mixtures. Results using non-porous glass beads as the packing material suggest the limits of NO{sub x} reduction using purely gas phase discharge chemistry. By comparison, encouraging results are reported for several alternative packing materials.

  4. Bond selective chemistry beyond the adiabatic approximation

    SciTech Connect (OSTI)

    Butler, L.J.

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  5. Chemistry: Theory - Combustion Energy Frontier Research Center

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

    Theory Chemistry: Theory Presentations from 2010 CEFRC First Annual Conference MultireferenceCorrelated WavefunctionCalculations and Reaction Flux Analyses of Methyl Ester Combustion Emily A. Carter, Princeton University Constructing Accurate Combustion Chemistry Models William H. Green, MIT Theoretical Gas Phase Chemical Kinetics Stephen J. Klippenstein, Argonne National Laboratory Theoretical Chemical Kinetics and Combustion Modeling James A. Miller, Argonne National Laboratory Computation of

  6. The physics and chemistry of large carbon clusters

    SciTech Connect (OSTI)

    Compton, R.N.; Hetitch, R.L.

    1992-12-01

    The generation, separation, physics, and chemistry of large carbon clusters (fullerenes) and many of their exohedral (e.g. C{sub 60}H{sub 36}, C{sub 60}F{sub 48}) and endohedral (e.g. Ce@C{sub 60) derivatives will be reviewed. Electronic and ionic properties of these species are studied using resonantly enhanced multiphoton ionization spectroscopy and mass spectroscopy (FTMS). Gas and surface phase reactions will be discussed. The production of C{sub 60}{sup 2{minus}} via laser desorption from a surface is of particular interest. Exposure of a surface of C{sub 60}} (buckyball) to a hydrogen plasma results in coalescence of a large fraction of these clusters into C{sub 120}, C{sub 180}, C{sub 240}, etc. (buckytubes or geodesic domes?).

  7. Chemistry-Nuclear Chemistry Division. Progress report, October 1980-September 1981

    SciTech Connect (OSTI)

    Ryan, R.R.

    1982-05-01

    This report describes major progress in the research and development programs pursued by the Chemistry-Nuclear Chemistry Division of the Los Alamos National Laboratory during FY 1981. Topics covered include advanced analytical methods, atmospheric chemistry and transport, biochemistry, biomedical research, medical radioisotopes research, element migration and fixation, nuclear waste isolation research, inorganic and structural chemistry, isotope separation, analysis and applications, the newly established Nuclear Magnetic Resonance Center, atomic and molecular collisions, molecular spectroscopy, nuclear cosmochemistry, nuclear structure and reactions, pion charge exchange, radiochemical separations, theoretical chemistry, and unclassified weapons research.

  8. Scalable Computational Chemistry: New Developments and Applications

    SciTech Connect (OSTI)

    Yuri Alexeev

    2002-12-31

    The computational part of the thesis is the investigation of titanium chloride (II) as a potential catalyst for the bis-silylation reaction of ethylene with hexaclorodisilane at different levels of theory. Bis-silylation is an important reaction for producing bis(silyl) compounds and new C-Si bonds, which can serve as monomers for silicon containing polymers and silicon carbides. Ab initio calculations on the steps involved in a proposed mechanism are presented. This choice of reactants allows them to study this reaction at reliable levels of theory without compromising accuracy. The calculations indicate that this is a highly exothermic barrierless reaction. The TiCl{sub 2} catalyst removes a 50 kcal/mol activation energy barrier required for the reaction without the catalyst. The first step is interaction of TiCl{sub 2} with ethylene to form an intermediate that is 60 kcal/mol below the energy of the reactants. This is the driving force for the entire reaction. Dynamic correlation plays a significant role because RHF calculations indicate that the net barrier for the catalyzed reaction is 50 kcal/mol. They conclude that divalent Ti has the potential to become an important industrial catalyst for silylation reactions. In the programming part of the thesis, parallelization of different quantum chemistry methods is presented. The parallelization of code is becoming important aspects of quantum chemistry code development. Two trends contribute to it: the overall desire to study large chemical systems and the desire to employ highly correlated methods which are usually computationally and memory expensive. In the presented distributed data algorithms computation is parallelized and the largest arrays are evenly distributed among CPUs. First, the parallelization of the Hartree-Fock self-consistent field (SCF) method is considered. SCF method is the most common starting point for more accurate calculations. The Fock build (sub step of SCF) from AO integrals is also

  9. Chemistry, phase formation, and catalytic activity of thinpalladium...

    Office of Scientific and Technical Information (OSTI)

    Title: Chemistry, phase formation, and catalytic activity of thin palladium-containing oxide films synthesized by plasma-assisted physical vapor deposition The chemistry, ...

  10. The Organic Chemistry of Conducting Polymers (Technical Report...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: The Organic Chemistry of Conducting Polymers Citation Details In-Document Search Title: The Organic Chemistry of Conducting Polymers For the last several years, ...

  11. Atomic Chemistry in Turbulent Media I: Effect of Atomic Cooling...

    Office of Scientific and Technical Information (OSTI)

    Atomic Chemistry in Turbulent Media I: Effect of Atomic Cooling Citation Details In-Document Search Title: Atomic Chemistry in Turbulent Media I: Effect of Atomic Cooling Authors: ...

  12. Final Report: Ionization chemistry of high temperature molecular...

    Office of Scientific and Technical Information (OSTI)

    Final Report: Ionization chemistry of high temperature molecular fluids Citation Details In-Document Search Title: Final Report: Ionization chemistry of high temperature molecular ...

  13. Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen...

    Office of Scientific and Technical Information (OSTI)

    Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide Citation Details In-Document Search Title: Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide ...

  14. Solar Energy Education. Renewable energy activities for chemistry...

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

    chemistry and physics Citation Details In-Document Search Title: Solar Energy Education. Renewable energy activities for chemistry and physics You are accessing a document from ...

  15. Training April 5 - Material Science and Chemistry Applications

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

    April 5 Training April 5 - Material Science and Chemistry Applications March 9, 2011 by Francesca Verdier Training on "Using Chemistry and Material Sciences Applications" will be ...

  16. Diamond Plates Create Nanostructures through Pressure, Not Chemistry

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

    Plates Create Nanostructures through Pressure, Not Chemistry - Sandia Energy Energy Search ... Diamond Plates Create Nanostructures through Pressure, Not Chemistry HomeAdvanced ...

  17. Quantum Chemistry of CO2 Interaction with Swelling Clays | netl...

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

    Chemistry of CO2 Interaction with Swelling Clays Quantum Chemistry of CO2 Interaction with Swelling Clays Ubiquitous clay minerals can play an important role in assessing the ...

  18. NERSC training events: Data Transfer and Archiving; Chemistry...

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

    events: Data Transfer and Archiving; Chemistry and Material Sciences Applications NERSC training events: Data Transfer and Archiving; Chemistry and Material Sciences Applications ...

  19. Characteristics and Effects of Lubricant Additive Chemistry and...

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

    Additive Chemistry and Exhaust Conditions on Diesel Particulate Filter Service Life and Vehicle Fuel Economy Characteristics and Effects of Lubricant Additive Chemistry and ...

  20. PROJECT PROFILE: Defining the Defect Chemistry and Structural...

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

    Defining the Defect Chemistry and Structural Properties Required for 24%-Efficient CdTe Devices PROJECT PROFILE: Defining the Defect Chemistry and Structural Properties Required for ...

  1. June 26 Training: Using Chemistry and Material Sciences Applications

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

    June 26 Training: Using Chemistry and Material Sciences Applications June 26 Training: Using Chemistry and Material Sciences Applications June 15, 2012 by Francesca Verdier NERSC ...

  2. New Chemistries Found for Liquid Batteries: Grid-scale approach...

    Broader source: Energy.gov (indexed) [DOE]

    John F. Elliott Professor of Materials Chemistry, and postdoc Takanari Ouchi, along with ... he says. "It was the most difficult chemistry" to make work but had potential benefits ...

  3. Zelenay receives professorship in chemistry from president of...

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

    Zelenay receives professorship in chemistry from president of Poland Zelenay receives professorship in chemistry from president of Poland Piotr Zelenay of Materials Synthesis and ...

  4. Nan Sauer named Associate Director for Chemistry, Life, and Earth...

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

    Sauer named AD for Chemistry, Life, and Earth Sciences Nan Sauer named Associate Director for Chemistry, Life, and Earth Sciences Sauer has a distinguished track record as a ...

  5. Plastic Bags to Batteries: A Green Chemistry Solution | Argonne...

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

    Plastic Bags to Batteries: A Green Chemistry Solution Share Description Plastic bags are the scourge of roadsides, parking lots and landfills. But chemistry comes to the rescue At...

  6. Private Company Uses EERE-Supported Chemistry Model to Substantially...

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

    Private Company Uses EERE-Supported Chemistry Model to Substantially Improve Combustion Engine Simulation Software Private Company Uses EERE-Supported Chemistry Model to ...

  7. Coagulation chemistries for silica removal from cooling tower...

    Office of Scientific and Technical Information (OSTI)

    Coagulation chemistries for silica removal from cooling tower water. Citation Details In-Document Search Title: Coagulation chemistries for silica removal from cooling tower water. ...

  8. BETO Partners Win 20th Annual Presidential Green Chemistry Challenge...

    Broader source: Energy.gov (indexed) [DOE]

    Two of the six winners of the 20th Annual Presidential Green Chemistry Challenge ... technologies that promote environmental and economic benefits using green chemistry. ...

  9. Plasma chemistry in wire chambers

    SciTech Connect (OSTI)

    Wise, J.

    1990-05-01

    The phenomenology of wire chamber aging is discussed and fundamentals of proportional counters are presented. Free-radical polymerization and plasma polymerization are discussed. The chemistry of wire aging is reviewed. Similarities between wire chamber plasma (>1 atm dc-discharge) and low-pressure rf-discharge plasmas, which have been more widely studied, are suggested. Construction and use of a system to allow study of the plasma reactions occurring in wire chambers is reported. A proportional tube irradiated by an {sup 55}Fe source is used as a model wire chamber. Condensable species in the proportional tube effluent are concentrated in a cryotrap and analyzed by gas chromatography/mass spectrometry. Several different wire chamber gases (methane, argon/methane, ethane, argon/ethane, propane, argon/isobutane) are tested and their reaction products qualitatively identified. For all gases tested except those containing methane, use of hygroscopic filters to remove trace water and oxygen contaminants from the gas resulted in an increase in the average molecular weight of the products, consistent with results from low-pressure rf-discharge plasmas. It is suggested that because water and oxygen inhibit polymer growth in the gas phase that they may also reduce polymer deposition in proportional tubes and therefore retard wire aging processes. Mechanistic implications of the plasma reactions of hydrocarbons with oxygen are suggested. Unresolved issues in this work and proposals for further study are discussed.

  10. Contained radiological analytical chemistry module

    DOE Patents [OSTI]

    Barney, David M.

    1989-01-01

    A system which provides analytical determination of a plurality of water chemistry parameters with respect to water samples subject to radiological contamination. The system includes a water sample analyzer disposed within a containment and comprising a sampling section for providing predetermined volumes of samples for analysis; a flow control section for controlling the flow through the system; and a gas analysis section for analyzing samples provided by the sampling system. The sampling section includes a controllable multiple port valve for, in one position, metering out sample of a predetermined volume and for, in a second position, delivering the material sample for analysis. The flow control section includes a regulator valve for reducing the pressure in a portion of the system to provide a low pressure region, and measurement devices located in the low pressure region for measuring sample parameters such as pH and conductivity, at low pressure. The gas analysis section which is of independent utility provides for isolating a small water sample and extracting the dissolved gases therefrom into a small expansion volume wherein the gas pressure and thermoconductivity of the extracted gas are measured.