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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)

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

  2. 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 ...

  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)

    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) - ...

  5. 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. ...

  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. 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 ...

  18. 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 ...

  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

    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

  9. 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.

  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

    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

  1. 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.

  2. 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.

  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. 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.

  3. 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.

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

  6. 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 & ...

  7. 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 ...

  8. 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 ...

  9. 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 ...

  10. 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 ...

  11. 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 ...

  12. 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 ...

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

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

  14. 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) ...

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

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

  16. 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 ...

  17. 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 ...

  18. 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 ...

  19. 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) - ...

  20. 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 ...

  1. 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) - ...

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

  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)

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

  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)

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

  1. 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, ...

  2. 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, ...

  3. 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 ...

  4. 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 ...

  5. 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 ...

  6. 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 ...

  7. 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 ...

  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)

    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 ...

  20. 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 ...

  1. 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) - ...

  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: Geosciences...

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

  10. 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 ...

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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 ...

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

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    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 ...

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

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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 ...

  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. 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

  18. 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.

  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. 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.

  13. 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...

  14. 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.

  15. 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 ...

  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. 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.

  5. 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.

  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. 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.

  11. 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

  12. 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

  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. 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.

  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. 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 ...

  10. 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

  11. 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 ...

  12. 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).

  13. 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)...

  14. 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.

  15. 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 ...

  16. 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 ...

  17. 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 ...

  18. 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.

  19. 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

  20. 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 ...

  1. 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 ...

  2. 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 ...

  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. 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 ...

  10. 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 ...

  11. 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 ...

  12. 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 ...

  13. 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 ...

  14. 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 ...

  15. 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 ...

  16. 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 ...

  17. 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 ...

  18. 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 ...

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

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    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 ...

  20. 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, ...

  1. 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, ...

  2. 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: ...

  3. 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 ...

  4. 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 ...

  5. 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. ...

  6. 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...

  7. 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 ...

  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. 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.

  10. Contained radiological analytical chemistry module

    DOE Patents [OSTI]

    Barney, David M.

    1990-01-01

    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.

  11. 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.

  12. CRYSTAL CHEMISTRY OF HYDROUS MINERALS

    SciTech Connect (OSTI)

    Y. ZHAO; ET AL

    2001-02-01

    Hydrogen has long been appreciated for its role in geological processes of the Earth's crust. However, its role in Earth's deep interior has been neglected in most geophysical thinking. Yet it is now believed that most of our planet's hydrogen may be locked up in high pressure phases of hydrous silicate minerals within the Earth's mantle. This rocky interior (approximately 7/8 of Earth's volume) is conjectured to contain 1-2 orders of magnitude more water than the more obvious oceans (the ''hydrosphere'') and atmosphere. This project is aimed at using the capability of neutron scattering from hydrogen to study the crystal chemistry and stability of hydrogen-bearing minerals at high pressures and temperatures. At the most basic level this is a study of the atomic position and hydrogen bond itself. We have conducted experimental runs on hydrous minerals under high pressure and high temperature conditions. The crystallographic structure of hydrous minerals at extreme conditions and its structural stability, and hydrogen bond at high P-T conditions are the fundamental questions to be addressed. The behavior of the hydrous minerals in the deep interior of the Earth has been discussed.

  13. DOE fundamentals handbook: Chemistry. Volume 1

    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.

  14. Study of Heterogeneouse Processes Related to the Chemistry of Tropospheric Oxidants and Aerosols

    SciTech Connect (OSTI)

    Davidovits, Paul; Worsnop, D R; Jayne, J T; Colb, C E

    2013-02-13

    The objective of the studies was to elucidate the heterogeneous chemistry of tropospheric aerosols. Experiments were designed to measure both specifically needed parameters, and to obtain systematic data required to build a fundamental understanding of the nature of gas-surface physical and chemical interactions

  15. 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 drawing attention in many areas of catalysis as scientists attempt to reduce precious metal content while maintaining optimum catalytic selectivity and reactivity. Cobalt, an important transition metal used for catalytic hydrogenation reactions of CO and CO2 to produce gaseous or liquid hydrocarbons, has a long history of

  16. Chemistry Division annual progress report for period ending January 31, 1984

    SciTech Connect (OSTI)

    Not Available

    1984-05-01

    Progress is reported in the following fields: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, high-temperature chemistry and thermodynamics of structural materials, chemistry of transuranium elements and compounds, separations chemistry, elecrochemistry, catalysis, chemical physics, theoretical chemistry, nuclear waste chemistry, chemistry of hazardous chemicals, and thermal energy storage.

  17. Penn State Multi-Discipline Tribology Group and Energy Institute Studies.

    SciTech Connect (OSTI)

    Perez, Joseph

    2001-08-05

    This presentation is a summary of the current research activities on fuels and lubricants in the Multi-discipline Tribology group and the engine test group in the Combustion Laboratory of the Pennsylvania State University. The progress areas discussed in this summary include those found in Table 1. Table 1. RESEARCH AREAS: Diesel Engine Emission Reduction; Oxygenated Fuels; Improved Friction Fuels; Vegetable Oil Lubricants; Extended Drain Lubricants; Effect of Chemical Structure on Friction and Wear. The research is of interest either directly or indirectly to the goal of this workshop, diesel engine emissions reduction. The current projects at Penn State in the areas listed above will be discussed.

  18. Chemistry Impacts in Gasoline HCCI

    SciTech Connect (OSTI)

    Szybist, James P; Bunting, Bruce G

    2006-09-01

    The use of homogeneous charge compression ignition (HCCI) combustion in internal combustion engines is of interest because it has the potential to produce low oxides of nitrogen (NOx) and particulate matter (PM) emissions while providing diesel-like efficiency. In HCCI combustion, a premixed charge of fuel and air auto-ignites at multiple points in the cylinder near top dead center (TDC), resulting in rapid combustion with very little flame propagation. In order to prevent excessive knocking during HCCI combustion, it must take place in a dilute environment, resulting from either operating fuel lean or providing high levels of either internal or external exhaust gas recirculation (EGR). Operating the engine in a dilute environment can substantially reduce the pumping losses, thus providing the main efficiency advantage compared to spark-ignition (SI) engines. Low NOx and PM emissions have been reported by virtually all researchers for operation under HCCI conditions. The precise emissions can vary depending on how well mixed the intake charge is, the fuel used, and the phasing of the HCCI combustion event; but it is common for there to be no measurable PM emissions and NOx emissions <10 ppm. Much of the early HCCI work was done on 2-stroke engines, and in these studies the CO and hydrocarbon emissions were reported to decrease [1]. However, in modern 4-stroke engines, the CO and hydrocarbon emissions from HCCI usually represent a marked increase compared with conventional SI combustion. This literature review does not report on HCCI emissions because the trends mentioned above are well established in the literature. The main focus of this literature review is the auto-ignition performance of gasoline-type fuels. It follows that this discussion relies heavily on the extensive information available about gasoline auto-ignition from studying knock in SI engines. Section 2 discusses hydrocarbon auto-ignition, the octane number scale, the chemistry behind it, its

  19. 2012 RADIATION CHEMISTRY GORDON RESEARCH CONFERENCE AND GORDON RESEARCH SEMINAR, JULY 28, - AUGUST 3, 2012

    SciTech Connect (OSTI)

    y LaVerne

    2012-08-03

    The overarching objective of this conference is to catalyze the interchange of new ideas and recent discoveries within the basic radiation sciences of physics, chemistry, and biology, and to facilitate translating this knowledge to applications in medicine and industry. The 9 topics for the GRC are: "?From Energy Absorption to Disease", "?Biodosimetry after a Radiological Incident," "?Track Structure and Low Energy Electrons," "Free Radical Processes in DNA and Proteins," "Irradiated Polymers for Industrial/ Medical Applications," "Space Radiation Chemistry/Biology," "Nuclear Power and Waste Management," "Nanoparticles and Surface Interfaces", and the "Young Investigator" session.

  20. DOE Chair of Excellence in Environmental Disciplines-Final Technical Report

    SciTech Connect (OSTI)

    Kurunganty, Sastry; Loran, Roberto; Roque-Malherbe, Rolando; Hijazi, Yazan; Nieto, Santander; Gomez, Will A.; Duconge, Jose; Cotto, María del C.; Muniz, Carlos; Diaz, Francisco J.; Neira, Carlos F.; Marquez, Francisco; Del Valle, W.; Thommes, M.

    2014-02-19

    Characterization of low Refractive Index Aerogel Silica for Cherenkov Counters- Dr. Rolando Roque-Malherbe Sub-project PI, Dr. Jose Duconge Sub-project Co-PI, Dr. Santander Nieto Assistant Researcher, Francisco Diaz and Carlos Neira Associate Researchers. The initial aim of this sub-project was changed to the synthesis and characterization of extremely high specific surface area aerogel silica for gas storage. A high specific surface area silica gel that has applications in gas drying, cleaning operation useful in nuclear industry in process was developed. Sub-Project 2: Investigation Study of Magnetic and Electronic Transport Properties at Material Interfaces in Magnetic Multilayer Heterostructure using Gd. – Dr. Yazan Hijazi, Sub-project Co-PI. UT developed the capability and infrastructure to produce high quality thin-film magnetic films and magnetic multilayer structures with fine control over film quality and thickness using sputter deposition capability to perform in-house electric and magnetic characterization of these films. The research experimentally quantified the effect of Gd incorporation within the magnetic multilayer structure and produce magnetic media with exchanged decoupled multilevel magnetic anisotropy. From September 2006 to September 2011 the Massie Chair produced nineteen (19) publications, (including 3 books), five (5) presentations and three (3) international conferences abstracts. A total of fourteen (14) undergraduates and (6) graduate students acquired research experience. Two Ph.D. students presented their dissertations on topics related to nuclear energy and graduated as follows: María Cotto (May 2009) and Eric Calderón (May 2011). Five of the participating undergraduate students graduated: Ramon Polanco (BSME, May 2009), Jason Pérez (BSEE, May 2008), Rafael Colón (BSME, May 2008), Jessenia Marfisi (BS Chemistry, May 2008). Eleven (11) students were sent to National Laboratories (LANL, SNL and LLNL), NNSA and DoE facilities for summer

  1. Advanced fuel chemistry for advanced engines.

    SciTech Connect (OSTI)

    Taatjes, Craig A.; Jusinski, Leonard E.; Zador, Judit; Fernandes, Ravi X.; Miller, James A.

    2009-09-01

    Autoignition chemistry is central to predictive modeling of many advanced engine designs that combine high efficiency and low inherent pollutant emissions. This chemistry, and especially its pressure dependence, is poorly known for fuels derived from heavy petroleum and for biofuels, both of which are becoming increasingly prominent in the nation's fuel stream. We have investigated the pressure dependence of key ignition reactions for a series of molecules representative of non-traditional and alternative fuels. These investigations combined experimental characterization of hydroxyl radical production in well-controlled photolytically initiated oxidation and a hybrid modeling strategy that linked detailed quantum chemistry and computational kinetics of critical reactions with rate-equation models of the global chemical system. Comprehensive mechanisms for autoignition generally ignore the pressure dependence of branching fractions in the important alkyl + O{sub 2} reaction systems; however we have demonstrated that pressure-dependent 'formally direct' pathways persist at in-cylinder pressures.

  2. A formalized approach to cycle chemistry improvement in fossil fuel power plants

    SciTech Connect (OSTI)

    Dimmer, J.P.; Dooley, R.B.

    1995-01-01

    The overall cost impact of cycle chemistry problems in fossil plants is typically hidden within the statistics of component forced outages, efficiency losses and premature end of useful component life. Corrosion of components in US utility steam generating plants is responsible for an estimated 50% of forced outages and over three billion dollars a year in additional operating and maintenance costs. These problems are usually the direct result of repeat incidents of impurity ingress, corrosion, and/or corrosion product generation transport, and deposition on heat transfer and power generation process equipment surfaces. The only way to prevent repeat incidents of cycle chemistry corrosion and/or deposition-influenced equipment problems is to implement a formalized cycle chemistry improvement program that addresses the root-causes of these problems. This paper describes such a program being implemented at twelve (12) utilities under EPRI research project RP2712-11, {open_quotes}Cycle Chemistry Improvement Program.{close_quotes} Interim utility results, after almost three years of project participation, have demonstrated substantial reductions in availability/performance losses and water treatment costs due to applications of state-of-the-art cycle chemistry, monitoring equipment and/or process control systems.

  3. Liquefaction chemistry and kinetics: Hydrogen utilization studies

    SciTech Connect (OSTI)

    Rothenberger, K.S.; Warzinski, R.P.; Cugini, A.V.

    1995-12-31

    The objectives of this project are to investigate the chemistry and kinetics that occur in the initial stages of coal liquefaction and to determine the effects of hydrogen pressure, catalyst activity, and solvent type on the quantity and quality of the products produced. The project comprises three tasks: (1) preconversion chemistry and kinetics, (2) hydrogen utilization studies, and (3) assessment of kinetic models for liquefaction. The hydrogen utilization studies work will be the main topic of this report. However, the other tasks are briefly described.

  4. TID-4500, UC-4 Chemistry Lawpenoe R

    Office of Scientific and Technical Information (OSTI)

    TID-4500, UC-4 Chemistry Lawpenoe R a d i a f i o m L&bor&fox-y U N I V E R S I T Y O F C A L I F O R N I A L I V E R M O R E UC R L - 5 04 2 2 CI ADIABATIC EXPANSION OF HIGH ...

  5. Tularosa Basin Play Fairway Analysis: Water Chemistry

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

    Adam Brandt

    2015-12-15

    This shapefile contains 409 well data points on Tularosa Basin Water Chemistry, each of which have a location (UTM), temperature, quartz and Potassium/Magnesium geothermometer; as well as concentrations of chemicals like Mn, Fe, Ba, Sr, Cs, Rb, As, NH4, HCO3, SO4, F, Cl, B, SiO2, Mg, Ca, K, Na, and Li.

  6. Secretary of Energy Chu Congratulates 2012 Chemistry and Physics...

    Office of Environmental Management (EM)

    2 Chemistry and Physics Nobel Laureates Secretary of Energy Chu Congratulates 2012 Chemistry and Physics Nobel Laureates October 11, 2012 - 11:08am Addthis NEWS MEDIA CONTACT (202) ...

  7. 20th Annual Green Chemistry & Engineering Conference (Portland...

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

    th Annual Green Chemistry & Engineering Conference (Portland, OR) 20th Annual Green Chemistry & Engineering Conference (Portland, OR) Tue, Jun 14, 2016 2:30pm 14:30 Thu, Jun 16, ...

  8. Feb. 9 Event at Jefferson Lab Features Chemistry Demonstrations...

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

    9 Event at Jefferson Lab Features Chemistry Demonstrations Set to Pop Music Feb. 9 Event at Jefferson Lab Features Chemistry Demonstrations Set to Pop Music NEWPORT NEWS, Va., Feb. ...

  9. PRINCETON UNIVERSITY DEPARTMENT OF CHEMISTRY PRINCETON NEW JERSEY

    Office of Legacy Management (LM)

    PRINCETON UNIVERSITY DEPARTMENT OF CHEMISTRY PRINCETON NEW JERSEY ry'ovPn'c?r 11, 1947 Yr. ... otiinr thR2 uraniw. -&7f+v+--- N. H. Furmn, ProfeeGor of Chemistry, Frlncetor;, M. 3. -

  10. March 2016 Most Viewed Documents for Chemistry | OSTI, US Dept...

    Office of Scientific and Technical Information (OSTI)

    Chemistry LITERATURE REVIEW OF BORIC ACID SOLUBILITY DATA Crapse, K.; Kyser, E. (2011) 342 ... Yang, Shiyong; Stock, L.M. (1996) 86 Background chemistry for chemical warfare agents and ...

  11. Photo of the Week: Students from Roosevelt Middle School win...

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

    disciplines, including biology, chemistry, earth science, physics, astronomy and math. ... disciplines, including biology, chemistry, earth science, physics, astronomy and math. ...

  12. Zelenay receives professorship in chemistry from president of Poland

    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 Integrated Devices (MPA-11) received the honorary title of Professor in Chemistry from Poland's President Bronisław Komorowski during a June 23 ceremony at the Presidential Palace in Warsaw. October 8, 2015 Zelenay receives professorship in chemistry from president of Poland Piotr Zelenay, right, shakes hands with

  13. 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 will present a three-hour training class focussed on Chemistry and Material Sciences applications on Tuesday, June 26, from 9:00 to 12:00 Pacific Time. The first hour of the training is targeted at beginners. We will show you how to get started running material science and chemistry application codes at NERSC. We will

  14. Chemistry of Water Collected From an Unventilated Drift, Yucca Mountain, Nevada

    SciTech Connect (OSTI)

    Marshall, Brian D.; Peterman, Zell E.

    2007-07-01

    Water samples (referred to as puddle water samples) were collected from the surfaces of a conveyor belt and plastic sheeting in the unventilated portion of the Enhanced Characterization of the Repository Block (ECRB) Cross Drift in 2003 and 2005 at Yucca Mountain, Nevada. The chemistry of these puddle water samples is very different than that of pore water samples from borehole cores in the same region of the Cross Drift or than seepage water samples collected from the Exploratory Studies Facility tunnel in 2005. The origin of the puddle water is condensation on surfaces of introduced materials and its chemistry is dominated by components of the introduced materials. Large CO{sub 2} concentrations may be indicative of localized chemical conditions induced by biologic activity. (authors)

  15. Chemistry, Reservoir, and Integrated Models | Department of Energy

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

    Chemistry, Reservoir, and Integrated Models Chemistry, Reservoir, and Integrated Models Below are the project presentations and respective peer review results for Chemistry, Reservoir and Integrated Models. Development and Validation of an Advanced Stimulation Prediction Model for Enhanced Geothermal Systems (EGS), Marte Gutierrez and Masami Nakagawa, Colorado School of Mines Development of Advanced Thermal-Hydrological-Mechanical-Chemical (THMC) Modeling Capabilities for Enhanced Geothermal

  16. OSTIblog Articles in the Chemistry Topic | OSTI, US Dept of Energy Office

    Office of Scientific and Technical Information (OSTI)

    of Scientific and Technical Information Chemistry

  17. Advancing Environmental Flow Science: Developing Frameworks for Altered Landscapes and Integrating Efforts Across Disciplines

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

    Brewer, Shannon; McManamay, Ryan A.; Miller, Andrew D.; Mollenhauer, Robert; Worthington, Thomas A.; Arsuffi, Tom

    2016-05-13

    Environmental flows represent a legal mechanism to balance existing and future water uses and sustain non-use values. Here, we identify current challenges, provide examples where they are important, and suggest research advances that would benefit environmental flow science. Specifically, environmental flow science would benefit by (1) developing approaches to address streamflow needs in highly modified landscapes where historic flows do not provide reasonable comparisons, (2) integrating water quality needs where interactions are apparent with quantity but not necessarily the proximate factor of the ecological degradation, especially as frequency and magnitudes of inflows to bays and estuaries, (3) providing a bettermore » understanding of the ecological needs of native species to offset the often unintended consequences of benefiting non-native species or their impact on flows, (4) improving our understanding of the non-use economic value to balance consumptive economic values, and (5) increasing our understanding of the stakeholder socioeconomic spatial distribution of attitudes and perceptions across the landscape. Environmental flow science is still an emerging interdisciplinary field and by integrating socioeconomic disciplines and developing new frameworks to accommodate our altered landscapes, we should help advance environmental flow science and likely increase successful implementation of flow standards.« less

  18. The Chemistry of Flammable Gas Generation

    SciTech Connect (OSTI)

    ZACH, J.J.

    2000-10-30

    The document collects information from field instrumentation, laboratory tests, and analytical models to provide a single source of information on the chemistry of flammable gas generation at the Hanford Site. It considers the 3 mechanisms of formation: radiolysis, chemical reactions, and thermal generation. An assessment of the current models for gas generation is then performed. The results are that the various phenomena are reasonably understood and modeled compared to field data.

  19. Department of Chemistry | Center for Catalytic Hydrocarbon

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

    Functionalization Department of Chemistry Faculty & Research Outreach Programs Graduate Studies Events & Seminars Undergraduate Studies Contact Us Faculty & Research > Research Centers & Programs > Center for Catalytic Hydrocarbon Functionalization CCHF Center for Catalytic Hydrocarbon Functionalization Catalysts are central to the efficient and clean utilization of energy resources, and they impact all aspects of the energy sector. With the University of Virginia as

  20. Chemistry of Cobalt-Platinum Nanocatalysts

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

    Chemistry of Cobalt-Platinum Nanocatalysts Print Bimetallic cobalt-platinum (CoPt) nanoparticles are drawing attention in many areas of catalysis as scientists attempt to reduce precious metal content while maintaining optimum catalytic selectivity and reactivity. Cobalt, an important transition metal used for catalytic hydrogenation reactions of CO and CO2 to produce gaseous or liquid hydrocarbons, has a long history of use in the industrial process of producing synthetic fuels. Researchers

  1. Chemistry of Cobalt-Platinum Nanocatalysts

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

    Chemistry of Cobalt-Platinum Nanocatalysts Print Bimetallic cobalt-platinum (CoPt) nanoparticles are drawing attention in many areas of catalysis as scientists attempt to reduce precious metal content while maintaining optimum catalytic selectivity and reactivity. Cobalt, an important transition metal used for catalytic hydrogenation reactions of CO and CO2 to produce gaseous or liquid hydrocarbons, has a long history of use in the industrial process of producing synthetic fuels. Researchers

  2. Chemistry of Cobalt-Platinum Nanocatalysts

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

    Chemistry of Cobalt-Platinum Nanocatalysts Print Bimetallic cobalt-platinum (CoPt) nanoparticles are drawing attention in many areas of catalysis as scientists attempt to reduce precious metal content while maintaining optimum catalytic selectivity and reactivity. Cobalt, an important transition metal used for catalytic hydrogenation reactions of CO and CO2 to produce gaseous or liquid hydrocarbons, has a long history of use in the industrial process of producing synthetic fuels. Researchers

  3. Chemistry of Cobalt-Platinum Nanocatalysts

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

    Chemistry of Cobalt-Platinum Nanocatalysts Print Bimetallic cobalt-platinum (CoPt) nanoparticles are drawing attention in many areas of catalysis as scientists attempt to reduce precious metal content while maintaining optimum catalytic selectivity and reactivity. Cobalt, an important transition metal used for catalytic hydrogenation reactions of CO and CO2 to produce gaseous or liquid hydrocarbons, has a long history of use in the industrial process of producing synthetic fuels. Researchers

  4. Cycle chemistry related issues in fossil power plants

    SciTech Connect (OSTI)

    James, K.L.; Chhatre, R.M.

    1994-12-31

    Maximizing the availability and useful life of a fossil power plant can be achieved by the reduction of corrosion. Poorly defined chemistry limits and inadequate response to cycle chemistry excursions have cost the utility industry billions of dollars in lost revenue and repair/replacement costs of damage equipment. The Cycle Chemistry related corrosion problems can be minimized by maintaining feed water, boiler water, and steam purity. Pacific Gas and Electric Company`s approach to reduce cycle chemistry related damage, as well as their participation in the Electric Power Research Institute`s Cycle Chemistry Improvement Program demonstration are reviewed in this paper.

  5. Chemistry Division annual progress report for period ending July 31, 1981

    SciTech Connect (OSTI)

    Not Available

    1982-01-01

    Research is reported on: chemistry of coal liquefaction, aqueous chemistry at high temperatures, geosciences, high-temperature chemistry and thermodynamics of structural materials, chemistry of TRU elements and compounds, separations chemistry, electrochemistry, nuclear waste chemistry, chemical physics, theoretical chemistry, inorganic chemistry of hydrogen cycles, molten salt systems, and enhanced oil recovery. Separate abstracts were prepared for the sections dealing with coal liquefaction, TRU elements and compounds, separations, nuclear wastes, and enhanced oil recovery. (DLC)

  6. Optimum cycle chemistry for fossil plants

    SciTech Connect (OSTI)

    Dooley, R.B.; Pate, R.

    1995-01-01

    At the time of the last International Fossil Plant Cycle Chemistry Conference in 1991, the vision for cycle chemistry indicated that the fossil plant would become a cleaner place for high purity water and steam, and that the boiler would cease to be the {open_quotes}filter{close_quotes} in the cycle. It was suggested that chemical cleans for drum boilers should be performed on a 10 year basis or greater, and that for once-through units cleans should be eliminated. Without full support of utility management and investment in carefully chosen chemistry and power cycle materials, there would be no chance of success. Three years later it is gratifying to report that the news and progress is very good. Advancements have been achieved in each area and the vision is becoming clearer and more believable by the utilities. This paper will provide the status on the major changes that have taken place and delineate the further needed activities to the end of the century and beyond. A continuing vision is also provided.

  7. CHEMISTRY IN DIFFUSE CLOUDS WITH TRANSIENT MICROSTRUCTURE

    SciTech Connect (OSTI)

    Cecchi-Pestellini, C.; Casu, S.; Williams, D. A.; Viti, S.

    2009-12-01

    Microstructure is observed on many lines of sight in the diffuse interstellar medium, mainly through variations in atomic line absorptions on timescales of a decade or less. This timescale implies that microstructure exists on a size scale comparable with that of the solar system; it is overpressured and transient. Both observations and theory confirm that a specific chemistry occurs in microstructure. We therefore explore a model of diffuse interstellar gas in which the chemistry in diffuse clouds is supplemented by chemistry in many transient and tiny perturbations. These perturbations are here assumed to be of unidentified origin, but it is assumed that ambipolar diffusion occurs within them. For plausible physical parameters, we find that this model can account for the range of molecular column densities observed in diffuse clouds, including species not usually accounted for by conventional models. Some molecular ions, predicted to be generated in the microstructure (including HS{sup +}, CH{sup +} {sub 2}, CH{sup +} {sub 3}, H{sub 2}O{sup +}, and H{sub 3}O{sup +}) but not yet observed in diffuse clouds, should be present at levels that may allow their detection.

  8. Chemistry Division annual progress report for period ending January 31, 1986

    SciTech Connect (OSTI)

    Not Available

    1986-05-01

    This report has been indexed by 11 separate chapters. The subjects covered are: coal chemistry, aqueous chemistry at high temperatures and pressures, geochemistry, materials chemistry, chemistry of transuranium elements and compounds, separations chemistry, catalysis, electron spectroscopy, nuclear waste chemistry, heuristic modeling, and special topics. (PLG)

  9. Overview of actinide chemistry in the WIPP

    SciTech Connect (OSTI)

    Borkowski, Marian; Lucchini, Jean - Francois; Richmann, Michael K; Reed, Donald T; Khaing, Hnin; Swanson, Juliet

    2009-01-01

    The year 2009 celebrates 10 years of safe operations at the Waste Isolation Pilot Plant (WIPP), the only nuclear waste repository designated to dispose defense-related transuranic (TRU) waste in the United States. Many elements contributed to the success of this one-of-the-kind facility. One of the most important of these is the chemistry of the actinides under WIPP repository conditions. A reliable understanding of the potential release of actinides from the site to the accessible environment is important to the WIPP performance assessment (PA). The environmental chemistry of the major actinides disposed at the WIPP continues to be investigated as part of the ongoing recertification efforts of the WIPP project. This presentation provides an overview of the actinide chemistry for the WIPP repository conditions. The WIPP is a salt-based repository; therefore, the inflow of brine into the repository is minimized, due to the natural tendency of excavated salt to re-seal. Reducing anoxic conditions are expected in WIPP because of microbial activity and metal corrosion processes that consume the oxygen initially present. Should brine be introduced through an intrusion scenario, these same processes will re-establish reducing conditions. In the case of an intrusion scenario involving brine, the solubilization of actinides in brine is considered as a potential source of release to the accessible environment. The following key factors establish the concentrations of dissolved actinides under subsurface conditions: (1) Redox chemistry - The solubility of reduced actinides (III and IV oxidation states) is known to be significantly lower than the oxidized forms (V and/or VI oxidation states). In this context, the reducing conditions in the WIPP and the strong coupling of the chemistry for reduced metals and microbiological processes with actinides are important. (2) Complexation - For the anoxic, reducing and mildly basic brine systems in the WIPP, the most important

  10. Exploring the Random Phase Approximately for materials chemistry and physics

    SciTech Connect (OSTI)

    Ruzsinsky, Adrienn

    2015-03-23

    This proposal focuses on improved accuracy for the delicate energy differences of interest in materials chemistry with the fully nonlocal random phase approximation (RPA) in a density functional context. Could RPA or RPA-like approaches become standard methods of first-principles electronic-structure calculation for atoms, molecules, solids, surfaces, and nano-structures? Direct RPA includes the full exact exchange energy and a nonlocal correlation energy from the occupied and unoccupied Kohn-Sham orbitals and orbital energies, with an approximate but universal description of long-range van der Waals attraction. RPA also improves upon simple pair-wise interaction potentials or vdW density functional theory. This improvement is essential to capture accurate energy differences in metals and different phases of semiconductors. The applications in this proposal are challenges for the simpler approximations of Kohn-Sham density functional theory, which are part of the current “standard model” for quantum chemistry and condensed matter physics. Within this project we already applied RPA on different structural phase transitions on semiconductors, metals and molecules. Although RPA predicts accurate structural parameters, RPA has proven not equally accurate in all kinds of structural phase transitions. Therefore a correction to RPA can be necessary in many cases. We are currently implementing and testing a nonempirical, spatially nonlocal, frequency-dependent model for the exchange-correlation kernel in the adiabatic-connection fluctuation-dissipation context. This kernel predicts a nearly-exact correlation energy for the electron gas of uniform density. If RPA or RPA-like approaches prove to be reliably accurate, then expected increases in computer power may make them standard in the electronic-structure calculations of the future.

  11. Simultaneous assessment of phase chemistry, phase abundance and bulk chemistry with statistical electron probe micro-analyses: Application to cement clinkers

    SciTech Connect (OSTI)

    Wilson, William; Krakowiak, Konrad J.; Ulm, Franz-Josef

    2014-01-15

    According to recent developments in cement clinker engineering, the optimization of chemical substitutions in the main clinker phases offers a promising approach to improve both reactivity and grindability of clinkers. Thus, monitoring the chemistry of the phases may become part of the quality control at the cement plants, along with the usual measurements of the abundance of the mineralogical phases (quantitative X-ray diffraction) and the bulk chemistry (X-ray fluorescence). This paper presents a new method to assess these three complementary quantities with a single experiment. The method is based on electron microprobe spot analyses, performed over a grid located on a representative surface of the sample and interpreted with advanced statistical tools. This paper describes the method and the experimental program performed on industrial clinkers to establish the accuracy in comparison to conventional methods. -- Highlights: A new method of clinker characterization Combination of electron probe technique with cluster analysis Simultaneous assessment of phase abundance, composition and bulk chemistry Experimental validation performed on industrial clinkers.

  12. Cooperative Research in C1 Chemistry

    SciTech Connect (OSTI)

    Gerald P. Huffman

    2000-10-27

    C1 chemistry refers to the conversion of simple carbon-containing materials that contain one carbon atom per molecule into valuable products. The feedstocks for C1 chemistry include natural gas, carbon dioxide, carbon monoxide, methanol and synthesis gas (a mixture of carbon monoxide and hydrogen). Synthesis gas, or syngas, is produced primarily by the reaction of natural gas, which is principally methane, with steam. It can also be produced by gasification of coal, petroleum coke, or biomass. The availability of syngas from coal gasification is expected to increase significantly in the future because of increasing development of integrated gasification combined cycle (IGCC) power generation. Because of the abundance of remote natural gas, the advent of IGCC, and environmental advantages, C1 chemistry is expected to become a major area of interest for the transportation fuel and chemical industries in the relatively near future. The CFFLS will therefore perform a valuable national service by providing science and engineering graduates that are trained in this important area. Syngas is the source of most hydrogen. Approximately 10 trillion standard cubic feet (SCF) of hydrogen are manufactured annually in the world. Most of this hydrogen is currently used for the production of ammonia and in a variety of refining and chemical operations. However, utilization of hydrogen in fuel cells is expected to grow significantly in the next century. Syngas is also the feedstock for all methanol and Fischer-Tropsch plants. Currently, world consumption of methanol is over 25 million tons per year. There are many methanol plants in the U.S. and throughout the world. Methanol and oxygenated transportation fuel products play a significant role in the CFFLS C1 program. Currently, the only commercial Fischer-Tropsch plants are overseas, principally in South Africa (SASOL). However, new plants are being built or planned for a number of locations. One possible location for future F

  13. Phase Chemistry of Tank Sludge Residual Components

    SciTech Connect (OSTI)

    KRUMHANSL,JAMES L.; LIU,JUN; NAGY,KATHRYN L.; BRADY,PATRICK V.

    1999-11-29

    We are attempting to understand the solid phase chemistry of the high level nuclear waste (HLW) stored in tanks at Hanford. Because this waste is compositionally complex, our approach is to study experimentally the aging dynamics of simplified systems whose bulk chemistry approximates that of the tank sludges. After a basic understanding of these dynamics has been attained we plan to increase the compositional complexities one component at a time, in order to assess the influence of each component. Results will allow for reliable prediction of sludge phase chemistry over a range of sludge compositions. Iron and aluminum comprise the bulk of most HLW sludges, so we chose to begin by studying the behavior of iron-aluminum systems. Fe/Al ratios were chosen to approximate those relevant to the solutions that produced the sludge. Aluminum and iron concentrations in the various process fluids are summarized and compared to our experimental starting solutions in Table 1 (process solution data from Krumhansl, personal communication, 1998). Our low aluminum experiments serve as direct analogues to both Bismuth Phosphate and low-Fe PUREX waste. Cornell and Giovanoli (1985) found that, in a pure iron system at 70 C, a 10-fold or even 50-fold increase in suspension concentration had only very slight effects on the final aged products. Since our experiments have similar Al/Fe ratios to some high Fe-PUREX process solutions our results are probably relevant to those wastes as well. However, our results may not apply to the high-Fe and high-Al PUREX wastes, as discussed below. The high Al experiments were designed specifically to simulate REDOX waste.

  14. HARNESSING THE CHEMISTRY OF CO2

    SciTech Connect (OSTI)

    Louie, Janis

    2010-05-11

    Our research program is broadly focused on activating CO{sub 2} through the use of organic and organometallic based catalysts. Some of our methods have centered on annulation reactions of unsaturated hydrocarbons (and carbonyl substrates) to provide a diverse array of carbocycles and heterocycles. We use a combination of catalyst discovery and optimization in conjunction with classical physical organic chemistry to elucidate the key mechanistic features of the cycloaddition reactions such that the next big advances in catalyst development can be made. Key to all of our cycloaddition reactions is the use of a sterically hindered, electron donating N heterocyclic carbene (NHC) ligand, namely IPr (or SIPr), in conjunction with a low valent nickel pre-catalyst. The efficacy of this ligand is two-fold: (1) the high {delta}-donating ability of the NHC increases the nucleophilicity of the metal center which thereby facilitates interaction with the electrophilic carbonyl and (2) the steric hindrance prevents an otherwise competitive side reaction involving only the alkyne substrate. Such a system has allowed for the facile cycloaddition to prepare highly functionalized pyrones, pyridones, pyrans, as well as novel carbocycles. Importantly, all reactions proceed under extremely mild conditions (room temperature, atmospheric pressures, and short reaction times), require only catalytic amounts of Ni/NHC and readily available starting materials, and afford annulated products in excellent yields. Our current focus revolves around understanding the fundamental processes that govern these cycloadditions such that the next big advance in the cyclization chemistry of CO{sub 2} can be made. Concurrent to our annulation chemistry is our investigation of the potential for imidazolylidenes to function as thermally-actuated CO{sub 2} sequestering and delivery agents.

  15. CHEMISTRY IN EVAPORATING ICES-UNEXPLORED TERRITORY

    SciTech Connect (OSTI)

    Cecchi-Pestellini, Cesare; Rawlings, Jonathan M. C.; Viti, Serena; Williams, David A. E-mail: jcr@star.ucl.ac.u E-mail: daw@star.ucl.ac.u

    2010-12-20

    We suggest that three-body chemistry may occur in warm high-density gas evaporating in transient co-desorption events on interstellar ices. Using a highly idealized computational model we explore the chemical conversion from simple species of the ice to more complex species containing several heavy atoms, as a function of density and of adopted three-body rate coefficients. We predict that there is a wide range of densities and rate coefficients in which a significant chemical conversion may occur. We discuss the implications of this idea for the astrochemistry of hot cores.

  16. Radiation Chemistry of Advanced TALSPEAK Flowsheet

    SciTech Connect (OSTI)

    Mincher, Bruce; Peterman, Dean; Mcdowell, Rocklan; Olson, Lonnie; Lumetta, Gregg J.

    2013-08-28

    This report summarizes the results of initial experiments designed to understand the radiation chemistry of an Advanced TALSPEAK process for separating trivalent lanthanides form the actinides. Biphasic aerated samples were irradiated and then analyzed for post-irradiation constituent concentrations and solvent extraction distribution ratios. The effects of irradiation on the TALSPEAK and Advanced TALSPEAK solvents were similar, with very little degradation of the organic phase extractant. Decomposition products were detected, with a major product in common for both solvents. This product may be responsible for the slight increase in distribution ratios for Eu and Am with absorbed dose, however; separation factors were not greatly affected.

  17. Wetting of a Chemically Heterogeneous Surface

    SciTech Connect (OSTI)

    Frink, L.J.D.; Salinger, A.G.

    1998-11-20

    Theories for inhomogeneous fluids have focused in recent years on wetting, capillary conden- sation, and solvation forces for model systems where the surface(s) is(are) smooth homogeneous parallel plates, cylinders, or spherical drops. Unfortunately natural systems are more likely to be hetaogeneous both in surt%ce shape and surface chemistry. In this paper we discuss the conse- quences of chemical heterogeneity on wetting. Specifically, a 2-dimensional implementation of a nonlocal density functional theory is solved for a striped surface model. Both the strength and range of the heterogeneity are varied. Contact angles are calculated, and phase transitions (both the wetting transition and a local layering transition) are located. The wetting properties of the surface ase shown to be strongly dependent on the nature of the surface heterogeneity. In addition highly ordered nanoscopic phases are found, and the operational limits for formation of ordered or crystalline phases of nanoscopic extent are discussed.

  18. Superhydrophobic surfaces

    DOE Patents [OSTI]

    Wang, Evelyn N; McCarthy, Matthew; Enright, Ryan; Culver, James N; Gerasopoulos, Konstantinos; Ghodssi, Reza

    2015-03-24

    Surfaces having a hierarchical structure--having features of both microscale and nanoscale dimensions--can exhibit superhydrophobic properties and advantageous condensation and heat transfer properties. The hierarchical surfaces can be fabricated using biological nanostructures, such as viruses as a self-assembled nanoscale template.

  19. Analytical Chemistry and Measurement Science: (What Has DOE Done for Analytical Chemistry?)

    DOE R&D Accomplishments [OSTI]

    Shults, W. D.

    1989-04-01

    Over the past forty years, analytical scientists within the DOE complex have had a tremendous impact on the field of analytical chemistry. This paper suggests six "high impact" research/development areas that either originated within or were brought to maturity within the DOE laboratories. "High impact" means they lead to new subdisciplines or to new ways of doing business.

  20. Analytical chemistry and measurement science; (What DOE has done for analytical chemistry)

    SciTech Connect (OSTI)

    Shults, W.D. . Analytical Chemistry Div.)

    1989-11-01

    Over the past forty years, analytical scientists within the Department of Energy (DOE) complex have had impact on the field of analytical chemistry. This paper suggests six research/development areas that either originated within or were brought to maturity with the DOE laboratories. These areas have lead to new subdisciplines or to new ways of doing business.

  1. Evolution of Chemistry and Its Effects on the Corrosion of Engineered Barrier Materials

    SciTech Connect (OSTI)

    Dunn, Darrell; Pan, Yi-Ming; He, Xihua; Yang, Lietai; Pabalan, Roberto

    2007-07-01

    The evolution of environmental conditions within the emplacement drifts of a potential high-level waste repository at Yucca Mountain, Nevada, may be influenced by several factors, including the temperature and relative humidity within the emplacement drifts and the composition of seepage water. The performance of the waste package and the drip shield may be affected by the evolution of the environmental conditions within the emplacement drifts. In this study, tests evaluated the evolution of environmental conditions on the waste package surfaces and in the surrounding host rock. The tests were designed to (i) simulate the conditions expected within the emplacement drifts; (ii) measure the changes in near-field chemistry; and (iii) determine environmental influence on the performance of the engineered barrier materials. Results of tests conducted in this study indicate the composition of salt deposits was consistent with the initial dilute water chemistry. Salts and possibly concentrated calcium chloride brines may be more aggressive than either neutral or alkaline brines. (authors)

  2. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

    SciTech Connect (OSTI)

    Jamie Marie Rintelman

    2004-12-19

    Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

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

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

    Sciences Applications training events: Data Transfer and Archiving; Chemistry and Material Sciences Applications NERSC training events: Data Transfer and Archiving; Chemistry and Material Sciences Applications February 21, 2011 by Richard Gerber NERSC will present two training events in March: Data Transfer and Archiving March 8, 2011 10:00-12:30 Pacific Time Using Chemistry and Material Sciences Applications at NERSC March 22, 2011 10:00-12:00 Pacific Time Each event will be held

  4. High Level Computational Chemistry Approaches to the Prediction of

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

    Energetic Properties of Chemical Hydrogen Storage Systems | Department of Energy Level Computational Chemistry Approaches to the Prediction of Energetic Properties of Chemical Hydrogen Storage Systems High Level Computational Chemistry Approaches to the Prediction of Energetic Properties of Chemical Hydrogen Storage Systems Presentation on the High Level Computational Chemistry given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

  5. Independent Oversight Review, Los Alamos National Laboratory Chemistry and

    Office of Environmental Management (EM)

    Metallurgy Research Facility - January 2012 | Department of Energy Laboratory Chemistry and Metallurgy Research Facility - January 2012 Independent Oversight Review, Los Alamos National Laboratory Chemistry and Metallurgy Research Facility - January 2012 January 2012 Review of the Los Alamos National Laboratory Chemistry and Metallurgy Research Facility Fire Suppression Vital Safety System This report provides the results of an independent review of the Los Alamos National Laboratory's

  6. 'Chemistry Summit' Aids Idaho Waste Treatment Facility Startup |

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

    Department of Energy 'Chemistry Summit' Aids Idaho Waste Treatment Facility Startup 'Chemistry Summit' Aids Idaho Waste Treatment Facility Startup February 25, 2016 - 12:30pm Addthis The Integrated Waste Treatment Unit at DOE's Idaho Site. The Integrated Waste Treatment Unit at DOE's Idaho Site. IDAHO FALLS, Idaho - DOE recently convened a "Chemistry Summit" of scientific experts to aid its efforts to safely and effectively start up the Integrated Waste Treatment Unit (IWTU). The

  7. Chemistry and Transport - Combustion Energy Frontier Research Center

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

    Chemistry and Transport Chemistry and Transport The overall goal of the flame chemistry working group is to obtain fundamental combustion and emission properties of low and high pressure flames, to validate kinetic and transport models, and to develop accurate and computationally efficient models capable of predicting turbulent combustion of future transportation fuels. Experimental data of laminar and turbulent flame speeds, flame structures, extinction/ignition limits, and soot/NOx emissions

  8. Chemistry: Mechanism and Experiment - Combustion Energy Frontier Research

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

    Center Chemistry: Mechanism and Experiment Chemistry: Mechanism and Experiment The Mechanism and Experiment DWG uses an array of advanced experimental apparatus to probe the combustion chemistry of fuels. Primary apparatus used include shock tube (Hanson/Davidson), variable-pressure turbulent flow reactor (Dryer), rapid compression machine (Sung), low-pressure burner stabilized flame coupled with synchrotron photoionization mass spectrometry (Hansen, Dryer), atmospheric-pressure burner

  9. CMI Course Inventory: Chemistry Engineering | Critical Materials Institute

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

    Chemistry Engineering Chemistry Engineering Of the six CMI Team members that are educational institutions, five offer courses in Chemistry and Chemical Engineering. These are Colorado School of Mines, Iowa State University, Purdue University, University of California-Davis and Rutgers. The following links go to the class list on the CMI page for that school. Colorado School of Mines Iowa State University Purdue University University of California-Davis Rutgers University CMI Education and

  10. Radiation Chemistry and Photochemistry of Ionic Liquids

    SciTech Connect (OSTI)

    Wishart, J.F.; Takahaski, K.

    2010-12-01

    As our understanding of ionic liquids and their tunable properties has grown, it is possible to see many opportunities for ionic liquids to contribute to the sustainable use of energy. The potential safety and environmental benefits of ionic liquids, as compared to conventional solvents, have attracted interest in their use as processing media for the nuclear fuel cycle. Therefore, an understanding of the interactions of ionizing radiation and photons with ionic liquids is strongly needed. However, the radiation chemistry of ionic liquids is still a relatively unexplored topic although there has been a significant increase in the number of researchers in the field recently. This article provides a brief introduction to ionic liquids and their interesting properties, and recent advances in the radiation chemistry and photochemistry of ionic liquids. In this article, we will mainly focus on excess electron dynamics and radical reaction dynamics. Because solvation dynamics processes in ionic liquids are much slower than in molecular solvents, one of the distinguishing characteristics is that pre-solvated electrons play an important role in ionic liquid radiolysis. It will be also shown that the reaction dynamics of radical ions is significantly different from that observed in molecular solvents because of the Coulombic screening effects and electrostatic interactions in ionic liquids.

  11. Turbulence-chemistry interactions in reacting flows

    SciTech Connect (OSTI)

    Barlow, R.S.; Carter, C.D.

    1993-12-01

    Interactions between turbulence and chemistry in nonpremixed flames are investigated through multiscalar measurements. Simultaneous point measurements of major species, NO, OH, temperature, and mixture fraction are obtained by combining spontaneous Raman scattering, Rayleigh scattering, and laser-induced fluorescence (LIF). NO and OH fluorescence signals are converted to quantitative concentrations by applying shot-to-shot corrections for local variations of the Boltzmann fraction and collisional quenching rate. These measurements of instantaneous thermochemical states in turbulent flames provide insights into the fundamental nature of turbulence-chemistry interactions. The measurements also constitute a unique data base for evaluation and refinement of turbulent combustion models. Experimental work during the past year has focused on three areas: (1) investigation of the effects of differential molecular diffusion in turbulent combustion: (2) experiments on the effects of Halon CF{sub 3}Br, a fire retardant, on the structure of turbulent flames of CH{sub 4} and CO/H{sub 2}/N{sub 2}; and (3) experiments on NO formation in turbulent hydrogen jet flames.

  12. Nanoscale imaging of fundamental Li battery chemistry: solid...

    Office of Scientific and Technical Information (OSTI)

    Nanoscale imaging of fundamental Li battery chemistry: solid-electrolyte interphase ... Citation Details In-Document Search Title: Nanoscale imaging of fundamental Li battery ...

  13. Nanoscale imaging of fundamental Li battery chemistry: solid...

    Office of Scientific and Technical Information (OSTI)

    Nanoscale imaging of fundamental Li battery chemistry: solid-electrolyte interphase formation and preferential growth of lithium metal nanoclusters Prev Next Title: Nanoscale ...

  14. Experience from the Short Course on Introduction to Nuclear Chemistry...

    Office of Environmental Management (EM)

    Short Course - Overview & Lessons Learned David Kosson, Vanderbilt & CRESP Introduction to Nuclear Chemistry and Fuel Cycle Separations December 16-18, 2008 Vanderbilt University...

  15. Surveys of research in the Chemistry Division, Argonne National Laboratory

    SciTech Connect (OSTI)

    Grazis, B.M.

    1992-01-01

    Research reports are presented on reactive intermediates in condensed phase (radiation chemistry, photochemistry), electron transfer and energy conversion, photosynthesis and solar energy conversion, metal cluster chemistry, chemical dynamics in gas phase, photoionization-photoelectrons, characterization and reactivity of coal and coal macerals, premium coal sample program, chemical separations, heavy elements coordination chemistry, heavy elements photophysics/photochemistry, f-electron interactions, radiation chemistry of high-level wastes (gas generation in waste tanks), ultrafast molecular electronic devices, and nuclear medicine. Separate abstracts have been prepared. Accelerator activites and computer system/network services are also reported.

  16. Surveys of research in the Chemistry Division, Argonne National Laboratory

    SciTech Connect (OSTI)

    Grazis, B.M.

    1992-11-01

    Research reports are presented on reactive intermediates in condensed phase (radiation chemistry, photochemistry), electron transfer and energy conversion, photosynthesis and solar energy conversion, metal cluster chemistry, chemical dynamics in gas phase, photoionization-photoelectrons, characterization and reactivity of coal and coal macerals, premium coal sample program, chemical separations, heavy elements coordination chemistry, heavy elements photophysics/photochemistry, f-electron interactions, radiation chemistry of high-level wastes (gas generation in waste tanks), ultrafast molecular electronic devices, and nuclear medicine. Separate abstracts have been prepared. Accelerator activites and computer system/network services are also reported.

  17. High Level Computational Chemistry Approaches to the Prediction...

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

    Presentation on the High Level Computational Chemistry given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006. storagetheorysessiondixon.pdf (692.3 ...

  18. Symposium on the Physical Chemistry of Solar Energy Conversion...

    Office of Scientific and Technical Information (OSTI)

    Symposium on the Physical Chemistry of Solar Energy Conversion, Indianapolis American Chemical Society Meetings, Fall 2013 Citation Details In-Document Search Title: Symposium on ...

  19. Development of a Stiffness-Based Chemistry Load Balancing Scheme...

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

    of a Stiffness-Based Chemistry Load Balancing Scheme, and Optimization of IO and Communication, to Enable Massively Parallel High-Fidelity Internal Combustion Engine Simulations...

  20. Department of Energy - Nobel Prize in Chemistry News Release...

    Office of Scientific and Technical Information (OSTI)

    2005 Nobel Prize in Chemistry Secretary of Energy Samuel W. Bodman today congratulated Dr. ... "On behalf of the Department of Energy, I congratulate Americans Robert H. Grubbs and ...

  1. Isotope and Nuclear Chemistry Division annual report, FY 1983

    SciTech Connect (OSTI)

    Heiken, J.H.; Lindberg, H.A.

    1984-05-01

    This report describes progress in the major research and development programs carried out in FY 1983 by the Isotope and Nuclear Chemistry Division. It covers radiochemical diagnostics of weapons tests; weapons radiochemical diagnostics research and development; other unclassified weapons research; stable and radioactive isotope production, separation, and applications (including biomedical applications); element and isotope transport and fixation; actinide and transition metal chemistry; structural chemistry, spectroscopy, and applications; nuclear structure and reactions; irradiation facilities; advanced analytical techniques; development and applications; atmospheric chemistry and transport; and earth and planetary processes.

  2. Screening of Electrode Materials & Cell Chemistries and Streamlining...

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

    2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review ... Materials & Cell Chemistries and Streamlining Optimization of Electrodes Validation of

  3. Screening of Electrode Materials & Cell Chemistries and Streamlining...

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

    1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit ... Screen Electrode Materials & Cell Chemistries and Streamlining Optimization of Electrode ...

  4. Copper ionic liquids: Tunable ligand and anion chemistries to...

    Office of Scientific and Technical Information (OSTI)

    chemistries to control electrochemistry and deposition morphology. Abstract not provided. ... Country of Publication: United States Language: English Word Cloud More Like This Full ...

  5. Fuel Chemistry and Cetane Effects on HCCI Performance, Combustion...

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

    More Documents & Publications Coal-Derived Liquids to Enable HCCI Technology Fuel Chemistry and Cetane Effects on HCCI Performance, Combustion, and Emissions Cetane Performance and ...

  6. Interfacial Chemistry of III-V Semiconductors for Photoelectrochemical...

    Office of Scientific and Technical Information (OSTI)

    Photoelectrochemical Water Splitting Citation Details In-Document Search Title: Interfacial Chemistry of III-V Semiconductors for Photoelectrochemical Water Splitting Authors: ...

  7. January 23, 2016: Science on Saturday: Using Physics and Chemistry...

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

    23, 2016 - 09:30 January 23, 2016: Science on Saturday: Using Physics and Chemistry to Understand the Genome PPPL, MBG Auditorium Speaker: Professor Mary Jo Ondrechen Northeastern...

  8. The Chemistry and Applications of Metal-Organic Frameworks |...

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

    Chemistry and Applications of Metal-Organic Frameworks Previous Next List Hiroyasu Furukawa, Kyle E. Cordova, Michael O'Keeffe, Omar M. Yaghi, Science, 341, 1230444 (2013) DOI:...

  9. Temperature and pore water chemistry profiles of sediments in...

    Office of Scientific and Technical Information (OSTI)

    Temperature and pore water chemistry profiles of sediments in the equatorial Pacific: incompatible results Citation Details In-Document Search Title: Temperature and pore water ...

  10. Time-Resolved Optical Measurements of Shock-Induced Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Time Resolved Optical Measurements of Shock-Induced Chemistry in Energetic Materials Ryan ... is limited by the lack of high fidelity data for building and validating the models ...

  11. Interfacial Chemistry of III-V Semiconductors for Photoelectrochemical...

    Office of Scientific and Technical Information (OSTI)

    Photoelectrochemical Water Splitting Citation Details In-Document Search Title: Interfacial Chemistry of III-V Semiconductors for Photoelectrochemical Water Splitting You are ...

  12. Long-term measurements of submicrometer aerosol chemistry at...

    Office of Scientific and Technical Information (OSTI)

    Long-term measurements of submicrometer aerosol chemistry at the Southern Great Plains (SGP) using an Aerosol Chemical Speciation Monitor (ACSM) Title: Long-term measurements of ...

  13. Physical Organic Chemistry of Reactive Intermediates | The Ames...

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

    by the photolysis of sulfur bearing precursors. Techniques and approaches involve synthesis, spectroscopy, and computational chemistry. The group also has some interest in...

  14. Surface Soil

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

    Surface Soil Surface Soil We compare local soil samples with samples collected from northern New Mexico locations that are beyond the range of potential influence from normal Laboratory operations. April 12, 2012 Farm soil sampling Two LANL environmental field team members take soil samples from a farm. Contact Environmental Communication & Public Involvement P.O. Box 1663 MS M996 Los Alamos, NM 87545 (505) 667-0216 Email Measurements are compared to samples from the regional sites and

  15. Novel Aryne Chemistry in Organic Synthesis

    SciTech Connect (OSTI)

    Zhijian Liu

    2006-12-12

    Arynes are among the most intensively studied systems in chemistry. However, many aspects of the chemistry of these reactive intermediates are not well understood yet and their use as reagents in synthetic organic chemistry has been somewhat limited, due to the harsh conditions needed to generate arynes and the often uncontrolled reactivity exhibited by these species. Recently, o-silylaryl triflates, which can generate the corresponding arynes under very mild reaction conditions, have been found very useful in organic synthesis. This thesis describes several novel and useful methodologies by employing arynes, which generate from o-silylaryl triflates, in organic synthesis. An efficient, reliable method for the N-arylation of amines, sulfonamides and carbamates, and the O-arylation of phenols and carboxylic acids is described in Chapter 1. Amines, sulfonamides, phenols, and carboxylic acids are good nucleophiles, which can react with arynes generated from a-silylaryl triflates to afford the corresponding N- and O-arylated products in very high yields. The regioselectivity of unsymmetrical arynes has also been studied. A lot of useful, functional groups can tolerate our reaction conditions. Carbazoles and dibenzofurans are important heteroaromatic compounds, which have a variety of biological activities. A variety of substituted carbazoles and dibenzofwans are readily prepared in good to excellent yields starting with the corresponding o-iodoanilines or o-iodophenols and o-silylaryl triflates by a treatment with CsF, followed by a Pd-catalyzed cyclization, which overall provides a one-pot, two-step process. By using this methodology, the carbazole alkaloid mukonine has been concisely synthesized in a very good yield. Insertion of an aryne into a {sigma}-bond between a nucleophile and an electrophile (Nu-E) should potentially be a very beneficial process from the standpoint of organic synthesis. A variety of substituted ketones and sulfoxides have been synthesized in

  16. Chemically Induced Surface Evolutions with Level Sets

    Energy Science and Technology Software Center (OSTI)

    2006-11-17

    ChISELS is used for the theoretical modeling of detailed surface chemistry and consomitant surface evolutions occurring during microsystem fabrication processes conducted at low pressures. Examples include physical vapor deposition (PVD), low pressure chemical vapor deposition (PECVD), and plasma etching. Evolving interfaces are represented using the level-set method and the evolution equations time integrated using a Semi-Lagrangian approach. A Ballistic transport model is employed to solve for the fluxes incident on each of the surface elements.more » Surface chemistry leading to etching or deposition is computed by either coupling to Surface Chemkin (a commercially available code) or by providing user defined subroutines. The computational meshes used are quad-trees (2-D) and oct-trees (3-D), constructed such that grid refinement is localized to regions near the surface interfaces. As the interface evolves, the mesh is dynamically reconstructed as needed for the grid to remain fine only around the interface. For parallel computation, a domain decomposition scheme with dynamic load balancing is used to distribute the computational work across processors.« less

  17. Chemistry and Materials Science Department annual report, 1988--1989

    SciTech Connect (OSTI)

    Borg, R.J.; Sugihara, T.T.; Cherniak, J.C.; Corey, C.W.

    1989-12-31

    This is the first annual report of the Chemistry & Materials Science (C&MS) Department. The principal purpose of this report is to provide a concise summary of our scientific and technical accomplishments for fiscal years 1988 and 1989. The report is also tended to become part of the archival record of the Department`s activities. We plan to publish future editions annually. The activities of the Department can be divided into three broad categories. First, C&MS staff are assigned by the matrix system to work directly in a program. These programmatic assignments typically involve short deadlines and critical time schedules. A second category is longer-term research and development in technologies important to Laboratory programs. The focus and direction of this technology-base work are generally determined by programmatic needs. Finally, the Department manages its own research program, mostly long-range in outlook and basic in orientation. These three categories are not mutually exclusive but form a continuum of technical activities. Representative examples of all three are included in this report. The principal subject matter of this report has been divided into six sections: Innovations in Analysis and Characterization, Advanced Materials, Metallurgical Science and Technology, Surfaces and Interfaces, Energetic Materials and Chemical Synthesis, and Energy-Related Research and Development.

  18. Discovering chemistry with an ab initio nanoreactor

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

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-11-02

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis frommore » primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.« less

  19. Frontiers of Chemistry for Americium and Curium

    DOE R&D Accomplishments [OSTI]

    Keller, O. L. Jr.

    1984-01-01

    The discoveries of americium and curium were made only after Seaborg had formulated his actinide concept in order to design the chemistry needed to separate them from irradiated /sup 239/Pu targets. Their discoveries thus furnished the first clear-cut evidence that the series exists and justified Seaborg`s bold assumption that even though Th and Pa appeared to presage a following 6d series, the pattern established by the periodic table after Cs and Ba would be repeated exactly after Fr and Ra. That is to say, a new 5f element rare earth series (the actinides) would follow Ac in the same way the 4f rare earth series (the lanthanides) follows La. The consequences of the resulting half-filled 5f/sup 7/ shell at Cm were originally presented by Seaborg as a test of his hypothesis. Recent research is outlined that substantiates Seaborg`s predictions in new and definitive ways.

  20. Fuel Chemistry and Cetane Effects on HCCI Performance, Combustion, and

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

    Emissions | Department of Energy 5.15 MB) More Documents & Publications Coal-Derived Liquids to Enable HCCI Technology Fuel Chemistry and Cetane Effects on HCCI Performance, Combustion, and Emissions Cetane Performance and Chemistry Comparing Conventional Fuels and Fuels Derived from Heavy Crude Sources

  1. Hydrocarbon radical thermochemistry: Gas-phase ion chemistry techniques

    SciTech Connect (OSTI)

    Ervin, Kent M.

    2014-03-21

    Final Scientific/Technical Report for the project "Hydrocarbon Radical Thermochemistry: Gas-Phase Ion Chemistry Techniques." The objective of this project is to exploit gas-phase ion chemistry techniques for determination of thermochemical values for neutral hydrocarbon radicals of importance in combustion kinetics.

  2. ITP Chemicals: Technology Roadmap for Computational Chemistry | Department

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

    of Energy Technology Roadmap for Computational Chemistry ITP Chemicals: Technology Roadmap for Computational Chemistry compchemistry_roadmap.pdf (580.67 KB) More Documents & Publications Summary Report from Theory Focus Session on Hydrogen Storage Materials Volume 4 FY 2014 LDRD Report

  3. Chemistry of spring and well waters on Kilauea Volcano, Hawaii, and vicinity

    SciTech Connect (OSTI)

    Janik, C.J.; Nathenson, M.; Scholl, M.A.

    1994-12-31

    Published and new data for chemical and isotopic samples from wells and springs on Kilauea Volcano and vicinity are presented. These data are used to understand processes that determine the chemistry of dilute meteoric water, mixtures with sea water, and thermal water. Data for well and spring samples of non-thermal water indicate that mixing with sea water and dissolution of rock from weathering are the major processes that determine the composition of dissolved constituents in water. Data from coastal springs demonstrate that there is a large thermal system south of the lower east rift of Kilauea. Samples of thermal water from shallow wells in the lower east rift and vicinity have rather variable chemistry indicating that a number of processes operate in the near surface. Water sampled from the available deep wells is different in composition from the shallow thermal water, indicating that generally there is not a significant component of deep water in the shallow wells. Data for samples from available deep wells show significant gradients in chemistry and steam content of the reservoir fluid. These gradients are interpreted to indicate that the reservoir tapped by the existing wells is an evolving vapor-dominated system.

  4. Cleaning and passivation of copper surfaces to remove surface radioactivity and prevent oxide formation

    SciTech Connect (OSTI)

    Hoppe, Eric W.; Seifert, Allen; Aalseth, Craig E.; Bachelor, Paula P.; Day, Anthony R.; Edwards, Danny J.; Hossbach, Todd W.; Litke, Kevin E.; McIntyre, Justin I.; Miley, Harry S.; Schulte, Shannon M.; Smart, John E.; Warren, Glen A.

    2007-08-21

    High-purity copper is an attractive material for constructing ultra-low-background radiation measurement devices. Many low-background experiments using high-purity copper have indicated surface contamination emerges as the dominant background. Radon daughters plate out on exposed surfaces, leaving a residual 210Pb background that is difficult to avoid. Dust is also a problem; even under cleanroom conditions, the amount of U and Th deposited on surfaces can represent the largest remaining background. To control these backgrounds, a copper cleaning chemistry has been developed. Designed to replace an effective, but overly aggressive concentrated nitric acid etch, this peroxide-based solution allows for a more controlled cleaning of surfaces. The acidified hydrogen peroxide solution will generally target the Cu+/Cu2+ species which are the predominant surface participants, leaving the bulk of copper metal intact. This preserves the critical tolerances of parts and eliminates significant waste disposal issues. Accompanying passivation chemistry has also been developed that protects copper surfaces from oxidation. Using a high-activity polonium surface spike, the most difficult-to-remove daughter isotope of radon, the performance of these methods are quantified. 2001 Elsevier Science. All rights reserved

  5. COSMIC-RAY-MEDIATED FORMATION OF BENZENE ON THE SURFACE OF SATURN'S MOON TITAN

    SciTech Connect (OSTI)

    Zhou Li; Zheng Weijun; Kaiser, Ralf I.; Landera, Alexander; Mebel, Alexander M.; Liang, Mao-Chang; Yung, Yuk L.

    2010-08-01

    The aromatic benzene molecule (C{sub 6}H{sub 6})-a central building block of polycyclic aromatic hydrocarbon molecules-is of crucial importance for the understanding of the organic chemistry of Saturn's largest moon, Titan. Here, we show via laboratory experiments and electronic structure calculations that the benzene molecule can be formed on Titan's surface in situ via non-equilibrium chemistry by cosmic-ray processing of low-temperature acetylene (C{sub 2}H{sub 2}) ices. The actual yield of benzene depends strongly on the surface coverage. We suggest that the cosmic-ray-mediated chemistry on Titan's surface could be the dominant source of benzene, i.e., a factor of at least two orders of magnitude higher compared to previously modeled precipitation rates, in those regions of the surface which have a high surface coverage of acetylene.

  6. Yb-based heavy fermion compounds and field tuned quantum chemistry...

    Office of Scientific and Technical Information (OSTI)

    and field tuned quantum chemistry Citation Details In-Document Search Title: Yb-based heavy fermion compounds and field tuned quantum chemistry You are accessing a ...

  7. EERE Success Story-Private Company Uses EERE-Supported Chemistry...

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

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

  8. Donald J. Cram, Host-Guest Chemistry, Cram's Rule of Asymmetric...

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

    Donald J. Cram, Host-Guest Chemistry, Cram's Rule of Asymmetric Induction and Carceplexes ... avenues for exploration across organic chemistry, with applications in both basic ...

  9. Understanding the Chemistry of H2 Production for 1-Propanol Reforming...

    Office of Scientific and Technical Information (OSTI)

    Chemistry of H2 Production for 1-Propanol Reforming: Pathway and Support Modification Effects Citation Details In-Document Search Title: Understanding the Chemistry of H2 ...

  10. Nitrogen Oxides as a Chemistry Trap in Detonating Oxygen-Rich...

    Office of Scientific and Technical Information (OSTI)

    Conference: Nitrogen Oxides as a Chemistry Trap in Detonating Oxygen-Rich Materials Citation Details In-Document Search Title: Nitrogen Oxides as a Chemistry Trap in Detonating ...

  11. 2009 Nobel Prize in Chemistry | OSTI, US Dept of Energy, Office...

    Office of Scientific and Technical Information (OSTI)

    Prize in Chemistry October 2009 - Venkatraman Ramakrishnan, Thomas A. Steitz, and Ada E. Yonath were awarded the 2009 Nobel Prize in Chemistry for their seminal research ...

  12. Hiking the valleys of quatum chemistry

    SciTech Connect (OSTI)

    Aikens, Christine Marie

    2005-08-01

    This thesis is concerned with both the application and the extension of quantum chemical methods. Each chapter of the thesis represents a paper that has been published in or will be submitted to a scientific journal. The first three chapters of this thesis describe contributions made to chemistry through the use of quantum chemical methods, while the final two chapters illustrate the development of new methods. Chapter 2 and Chapter 3 characterize a study of the electronic structure and magnetic properties of homodinuclear titanium(III) complexes, in order to determine trends related to their potential use as molecular magnets. Chapter 2 focuses on hydride and halide bridging and terminal ligands, while Chapter 3 explores bridging ligands from other groups in the periodic table. Chapter 4 portrays a study of the solvation of glycine. Microsolvation and continuum solvation approaches are investigated in order to study the structures of small glycine-water clusters and determine the energy difference between the zwitterionic and nonionized forms of glycine, the simplest amino acid. Chapters 5 and 6 describe the implementation of analytic gradients, which are required for efficient molecular geometry optimizations, for two open-shell second-order perturbation theory methods. Chapter 5 discusses gradients for unrestricted Moeller-Plesset perturbation theory, and Chapter 6 describes gradients for Z-averaged perturbation theory.

  13. Nuclear Chemistry Division annual report FY83

    SciTech Connect (OSTI)

    Struble, G.

    1983-01-01

    The purpose of the annual reports of the Nuclear Chemistry Division is to provide a timely summary of research activities pursued by members of the Division during the preceding year. Throughout, details are kept to a minimum; readers desiring additional information are encouraged to read the referenced documents or contact the authors. The Introduction presents an overview of the Division's scientific and technical programs. Next is a section of short articles describing recent upgrades of the Division's major facilities, followed by sections highlighting scientific and technical advances. These are grouped under the following sections: nuclear explosives diagnostics; geochemistry and environmental sciences; safeguards technology and radiation effect; and supporting fundamental science. A brief overview introduces each section. Reports on research supported by a particular program are generally grouped together in the same section. The last section lists the scientific, administrative, and technical staff in the Division, along with visitors, consultants, and postdoctoral fellows. It also contains a list of recent publications and presentations. Some contributions to the annual report are classified and only their abstracts are included in this unclassified portion of the report (UCAR-10062-83/1); the full article appears in the classified portion (UCAR-10062-83/2).

  14. ARM - Field Campaign - Deep Convective Clouds and Chemistry

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

    govCampaignsDeep Convective Clouds and Chemistry Campaign Links DC3 Experiment Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send Campaign : Deep Convective Clouds and Chemistry 2012.05.01 - 2012.06.30 Lead Scientist : Christopher Cantrell Abstract The Deep Convective Clouds and Chemistry (DC3) sought to understand the influence of convection on the upper troposphere which will lead to better understanding of radiative forcing and chemical

  15. Secretary of Energy Chu Congratulates 2011 Chemistry Nobel Laureate |

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

    Department of Energy 1 Chemistry Nobel Laureate Secretary of Energy Chu Congratulates 2011 Chemistry Nobel Laureate October 5, 2011 - 6:56pm Addthis WASHINGTON, DC -- Secretary of Energy Steven Chu today congratulated Daniel Shechtman for winning the 2011 Nobel Prize in Chemistry "for the discovery of quasicrystals." "Dr. Schechtman's discovery in 1982 not only led to a new field of quasicrystals, but also forever changed ideas about matter," said Secretary Chu, who is a

  16. Secretary of Energy Chu Congratulates 2012 Chemistry and Physics Nobel

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

    Laureates | Department of Energy 2 Chemistry and Physics Nobel Laureates Secretary of Energy Chu Congratulates 2012 Chemistry and Physics Nobel Laureates October 11, 2012 - 11:08am Addthis NEWS MEDIA CONTACT (202) 586-4940 Washington - Secretary of Energy Steven Chu today congratulated Robert J. Lefkowitz and Brian K. Kobilka for winning the 2012 Nobel Prize in Chemistry "for studies of G-protein-coupled receptors" and Serge Haroche and David J. Wineland for winning the 2012 Nobel

  17. The Chemistry of Ultra-Radiopure Materials

    SciTech Connect (OSTI)

    Miley, Harry S.; Aalseth, Craig E.; Day, Anthony R.; Farmer, Orville T.; Fast, Jim E.; Hoppe, Eric W.; Hossbach, Todd W.; Litke, Kevin E.; McIntyre, Justin I.; Miller, Erin A.; Seifert, Allen; Warren, Glen A.

    2007-11-15

    Ultra-pure materials are needed for the construction of the next generation of ultra-low level radiation detectors. These detectors are used for environmental research as well as rare nuclear decay experiments, e.g. probing the effective mass and character of the neutrino. Unfortunately, radioactive isotopes are found in most construction materials, either primordial isotopes, activation/spallation products from cosmic-ray exposure, or surface deposition of dust or radon progeny. Copper is an ideal candidate material for these applications. High-purity copper is commercially available and, when even greater radiopurity is needed, additional electrochemical purification can be combined with the final construction step, resulting in “electroformed” copper of extreme purity. Copper also offers desirable thermal, mechanical, and electrical properties. To bridge the gap between commercially-available high purity copper and the most stringent requirements of next-generation low-background experiments, a method of additional chemical purification is being developed based on well-known copper electrochemistry. This method is complemented with the co-development of surface cleaning techniques and more sensitive assay for both surface and bulk contamination. Developments in the electroplating of copper, surface cleaning, assay of U and Th in the bulk copper, and residual surface contamination will be discussed relative to goals of less than 1 microBq/kg Th.

  18. Potential energy surfaces for simulating complex chemical processes |

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

    Argonne Leadership Computing Facility

    Potential energy surfaces for simulating complex chemical processes PI Name: Donald Truhlar PI Email: truhlar@umn.edu Institution: University of Minnesota Allocation Program: INCITE Allocation Hours at ALCF: 15,000,000 Year: 2011 Research Domain: Chemistry Large-scale electronic structure theory can provide potential energy surfaces and force fields for simulating complex chemical process important for technology and biological

  19. Laser polishing for topography management of accelerator cavity surfaces

    SciTech Connect (OSTI)

    Zhao, Liang; Klopf, J. Mike; Reece, Charles E.; Kelley, Michael J.

    2015-07-20

    Improved energy efficiency and reduced cost are greatly desired for advanced particle accelerators. Progress toward both can be made by atomically-smoothing the interior surface of the niobium superconducting radiofrequency accelerator cavities at the machine's heart. Laser polishing offers a green alternative to the present aggressive chemical processes. We found parameters suitable for polishing niobium in all surface states expected for cavity production. As a result, careful measurement of the resulting surface chemistry revealed a modest thinning of the surface oxide layer, but no contamination.

  20. A surface structural approach to ion adsorption: The charge distribution (CD) model

    SciTech Connect (OSTI)

    Hiemstra, T.; Van Riemsdijk, W.H.

    1996-05-10

    Cation and anion adsorption at the solid/solution interface of metal hydroxides plays an important role in several fields of chemistry, including colloid and interface chemistry, soil chemistry and geochemistry, aquatic chemistry, environmental chemistry, catalysis, and chemical engineering. An ion adsorption model for metal hydroxides has been developed which deals with the observation that in the case of inner sphere complex formation only part of the surface complex is incorporated into the surface by a ligand exchange reaction while the other part is located in the Stern layer. The charge distribution (CD) concept of Pauling, used previously in the multi site complexation (MUSIC) model approach, is extended to account for adsorbed surface complexes. In the new model, surface complexes are not treated as point charges, but are considered as having a spatial distribution of charge in the interfacial region. The new CD model can describe within a single conceptual framework all important experimental adsorption phenomena, taking into account the chemical composition of the crystal surface. The CD model has been applied to one of the most difficult and challenging ion adsorption phenomena, i.e., PO{sub 4} adsorption on goethite, and successfully describes simultaneously the basic charging behavior of goethite, the concentration, pH, and salt dependency of adsorption, the shifts in the zeta potentials and isoelectric point (IEP), and the OH/P exchange ratio. This is all achieved within the constraint that the experimental surface speciation found from in situ IR spectroscopy is also described satisfactorily.

  1. Surface mining

    SciTech Connect (OSTI)

    Not Available

    1989-06-01

    This paper reports on a GAO study of attorney and expert witness fees awarded as a result of litigation brought under the Surface Mining Control and Reclamation Act. As of March 24, 1989, a total of about $1.4 million had been awarded in attorney fees and expenses - about $1.3 subject to the provisions of the Employee Retirement Income Security Act, a comparison of its features with provisions of ERISA showed that the plan differed from ERISA provisions in areas such as eligibility, funding, and contribution limits.

  2. Computational Quantum Chemistry at the RCC | Argonne Leadership...

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

    Computational Quantum Chemistry at the RCC Start Date: May 12 2016 - 2:00pm to 3:30pm BuildingRoom: Kathleen A. Zar Room, John Crerar Library Location: University of Chicago ...

  3. Expanding the Fundamental Chemistry of Thorium Through the Synthesis...

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

    Expanding the Fundamental Chemistry of Thorium Through the Synthesis and Reactivity of the First Molecular Complexes of Th(II) and New Classes of Th(III) and Th(IV) August 29, 2016 ...

  4. Rye Patch geothermal development, hydro-chemistry of thermal...

    Open Energy Info (EERE)

    Patch geothermal development, hydro-chemistry of thermal water applied to resource definition Jump to: navigation, search OpenEI Reference LibraryAdd to library Report: Rye Patch...

  5. Chemistry of spring and well waters on Kilauea Volcano, Hawaii...

    Open Energy Info (EERE)

    determine the chemistry of dilute meteoric water, mixtures with sea water,and thermal water. Data for well and spring samples of non-thermal water indicate that mixing with sea...

  6. The Chemistry Magic Show Captivates Kids | GE Global Research

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

    Chemistry Magic Show Captivates Kids 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 ...

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

    Office of Scientific and Technical Information (OSTI)

    DOE Contract Number: DE-AC52-07NA27344 Resource Type: Journal Article Resource Relation: Journal Name: Journal of Physical Chemistry A, na, na, October 8, 2013, pp. 13051 Research ...

  8. Time-Resolved Optical Measurements of Shock-Induced Chemistry...

    Office of Scientific and Technical Information (OSTI)

    Time-Resolved Optical Measurements of Shock-Induced Chemistry in Energetic Materials. Citation Details In-Document Search Title: Time-Resolved Optical Measurements of Shock-Induced ...

  9. Analytical Chemistry Laboratory progress report for FY 1991

    SciTech Connect (OSTI)

    Green, D.W.; Heinrich, R.R.; Graczyk, D.G.; Lindahl, P.C.; Boparai, A.S.

    1991-12-01

    The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year 1991 (October 1990 through September 1991). This is the eighth annual report for the ACL. The Analytical Chemistry Laboratory is a full-cost-recovery service center, with the primary mission of providing a broad range of analytical chemistry support services to the scientific and engineering programs at ANL. In addition, the ACL conducts a research program in analytical chemistry, works on instrumental and methods development, and provides analytical services for governmental, educational, and industrial organizations. The ACL handles a wide range of analytical problems, from routine standard analyses to unique problems that require significant development of methods and techniques.

  10. Temperatures, heat flow, and water chemistry from drill holes...

    Open Energy Info (EERE)

    Temperatures, heat flow, and water chemistry from drill holes in the Raft River geothermal system, Cassia County, Idaho Jump to: navigation, search OpenEI Reference LibraryAdd to...

  11. COOPERATIVE RESEARCH IN C1 CHEMISTRY

    SciTech Connect (OSTI)

    Gerald P. Huffman

    2001-04-30

    Faculty and students from five universities (Kentucky, West Virginia, Utah, Pittsburgh and Auburn) are collaborating on a basic research program to develop novel C1 chemistry processes for the production of clean, high quality transportation fuel. An Industrial Advisory Board (IAB) with members from Chevron, Eastman Chemical, Energy International, Teir Associates, and the Department of Defense has been formed to provide practical guidance to the program. The program has two principal objectives. (1) Develop technology for conversion of C1 source materials (natural gas, synthesis gas, carbon dioxide and monoxide, and methanol) into clean, high efficiency transportation fuel. (2) Develop novel processes for producing hydrogen from natural gas and other hydrocarbons. Some of the principal accomplishments of the program in its first two years are: (1) The addition of acetylenic compounds in Fischer-Tropsch synthesis is found to produce significant amounts of oxygenated products in FT diesel fuels. Such oxygenated products should decrease particulate matter (PM) emissions. (2) Nanoscale, binary, Fe-based catalysts supported on alumina have been shown to have significant activity for the decomposition of methane into pure hydrogen and potentially valuable multi-walled carbon nanotubes. (3) Catalytic synthesis processes have been developed for synthesis of diethyl carbonate, higher ethers, and higher alcohols from C1 source materials. Testing of the effect of adding these oxygenates to diesel fuel on PM emissions has begun using a well-equipped small diesel engine test facility. (4) Supercritical fluid (SCF) FT synthesis has been conducted under SCF hexane using both Fe and Co catalysts. There is a marked effect on the hydrocarbon product distribution, with a shift to higher carbon number products. These and other results are summarized.

  12. Chemistry of coal-related microparticles

    SciTech Connect (OSTI)

    Davis, E.J.; Krieger-Brockett, B.

    1993-01-11

    A new type of electrodynamic balance was designed, constructed and applied to the study of the chemistry of macerals and the chemical reaction between CaO sorbent particles and SO[sub 2]. The single-particle device was coupled to a Raman spectrometer. With this balance a single electrically charged microparticle is suspended in visible and infrared laser beams by means of superposed ac and dc electrical fields. The apparatus was designed to permit gas flow through the chamber so that gas-solid and gas-liquid chemical reactions can be carried out. A visible laser beam was used to illuminate the particle for Raman and fluorescence measurements, and an infrared laser beam was used to heat the particle. An overview of the experimental system is presented in Figure 1. The levitated particles were heated from two sides using a CO[sub 2] laser operating at the infrared wavelength of 10.6 [mu]m. The optical system used to direct the heating laser beam to the target is shown in Figure 2. Infrared detectors indicated in Figure 1 were used to measure the particle temperature by two-color pyrometery. A new technique was explored to independently determine the particle temperature; the method involves measuring the ratio of the intensities of Stokes and anti-Stokes Raman scattering signals. Although the method is not accurate near room temperature because of the weak and-Stokes signal at low temperatures, the method appears promising for high temperature measurement, and complements the pyrometry method. Optical pyrometry is quite suitable for black body emitters, but for the metal oxides of interest here, optical pyrometry was found to be less satisfactory than an alternate method.

  13. Environmental Assessment for Actinide Chemistry and Repository Science

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

    Laboratory questions on the Environmental Assessment for Actinide Chemistry and Repository Science Laboratory, email Harold.Johnson@wipp.ws or call (505) 234-7349. Environmental Assessment for Actinide Chemistry and Repository Science Laboratory Final - January, 2006 This document has been provided to you in PDF format. Please install Adobe Acrobat Reader before accessing these documents. Some of the Chapters containing complex graphics have been split into multiple parts to allow for more

  14. Cetane Performance and Chemistry Comparing Conventional Fuels and Fuels

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

    Derived from Heavy Crude Sources | Department of Energy Cetane Performance and Chemistry Comparing Conventional Fuels and Fuels Derived from Heavy Crude Sources Cetane Performance and Chemistry Comparing Conventional Fuels and Fuels Derived from Heavy Crude Sources Presentation given at DEER 2006, August 20-24, 2006, Detroit, Michigan. Sponsored by the U.S. DOE's EERE FreedomCar and Fuel Partnership and 21st Century Truck Programs. 2006_deer_bunting.pdf (405.64 KB) More Documents &

  15. Characteristics and Effects of Lubricant Additive Chemistry and Exhaust

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

    Conditions on Diesel Particulate Filter Service Life and Vehicle Fuel Economy | Department of Energy Characteristics and Effects of Lubricant Additive Chemistry and Exhaust Conditions on Diesel Particulate Filter Service Life and Vehicle Fuel Economy Characteristics and Effects of Lubricant Additive Chemistry and Exhaust Conditions on Diesel Particulate Filter Service Life and Vehicle Fuel Economy qAsh accumulation is a dynamic process … Ash first primarily accumulates along channel walls

  16. Complementary Chemistry and Matched Materials | Department of Energy

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

    Complementary Chemistry and Matched Materials Complementary Chemistry and Matched Materials November 15, 2013 - 1:45pm Addthis DNA linkers allow different kinds of nanoparticles to self-assemble and form relatively large-scale nanocomposite arrays. This approach allows for mixing and matching components for the design of multifunctional materials. | Image courtesy of Brookhaven National Laboratory. DNA linkers allow different kinds of nanoparticles to self-assemble and form relatively

  17. Ribbon cutting marks chemistry laboratory upgrades at Northern New Mexico

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

    College Ribbon cutting marks chemistry laboratory upgrades at Northern New Mexico College Community Connections: Your link to news and opportunities from Los Alamos National Laboratory Latest Issue: September 1, 2016 all issues All Issues » submit Ribbon cutting marks chemistry laboratory upgrades at Northern New Mexico College Los Alamos National Security, LLC provides support November 1, 2013 Ribbon cutting at Northern New Mexico College As others look on, Northern New Mexico College

  18. Reductant Chemistry during LNT Regeneration for a Lean Gasoline Engine |

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

    Department of Energy Chemistry during LNT Regeneration for a Lean Gasoline Engine Reductant Chemistry during LNT Regeneration for a Lean Gasoline Engine Poster presented at the 16th Directions in Engine-Efficiency and Emissions Research (DEER) Conference in Detroit, MI, September 27-30, 2010. p-09_parks.pdf (507.29 KB) More Documents & Publications Development of Optimal Catalyst Designs and Operating Strategies for Lean NOx Reduction in Coupled LNT-SCR Systems Emissions Control for Lean

  19. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    SciTech Connect (OSTI)

    Madronich, Sasha

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  20. Materials Chemistry | U.S. DOE Office of Science (SC)

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

    Chemistry Materials Sciences and Engineering (MSE) Division MSE Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs BES Funding Opportunities Reports and Activities Science Highlights Principal Investigators' Meetings BES Home Research Areas Materials Chemistry Print Text Size: A A A FeedbackShare Page This research activity supports basic research in chemical synthesis and discovery of new materials. The major programmatic focus is on the discovery,

  1. Organic Semiconductor Chemistry | MIT-Harvard Center for Excitonics

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

    Semiconductor Chemistry December 13, 2012 at 3pm/36-428 Seth Marder Department of Chemistry/Biochemistry, Director, Center for Organic Photonics and Electronics, Georgia Tech marder_000 Abstract: Organic semiconductors have attracted interest for electronic applications due to their potential for use in low-cost, large-area, flexible electronic devices. While many examples of organic semiconductors for p-channel and n-channel organic field-effect transistors (OFETs) and organic photovoltaic

  2. Methodologies for Reservoir Characterization Using Fluid Inclusion Gas Chemistry

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

    Methodologies for Reservoir Characterization Using Fluid Inclusion Gas Chemistry Lorie M. Dilley Hattenburg Dilley & Linnell Track Name: Geochemistry Project Officer: Ava Coy Total Project Funding: $414,000 April 25, 2013 This presentation does not contain any proprietary confidential, or otherwise restricted information. Insert photo of your choice Fluid types interpreted from fluid inclusion gas chemistry across Coso geothermal system 2 | US DOE Geothermal Office eere.energy.gov

  3. PROJECT PROFILE: Addressing Soiling: From Interface Chemistry to

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

    Practicality | Department of Energy Addressing Soiling: From Interface Chemistry to Practicality PROJECT PROFILE: Addressing Soiling: From Interface Chemistry to Practicality Funding Opportunity: SuNLaMP SunShot Subprogram: Photovoltaics Location: National Renewable Energy Laboratory, Golden, CO Amount Awarded: $6,000,000 Natural soiling is responsible for about 4% output power loss and may be adding one cent per kilowatt hour to the levelized cost of energy (LCOE) depending on the site.

  4. PROJECT PROFILE: Defining the Defect Chemistry and Structural Properties

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

    Required for 24%-Efficient CdTe Devices | Department of Energy Defining the Defect Chemistry and Structural Properties Required for 24%-Efficient CdTe Devices PROJECT PROFILE: Defining the Defect Chemistry and Structural Properties Required for 24%-Efficient CdTe Devices Funding Opportunity: SuNLaMP SunShot Subprogram: Photovoltaics Location: National Renewable Energy Laboratory, Golden, CO Amount Awarded: $6,900,000 While crystalline silicon accounted for two thirds of the photovoltaic (PV)

  5. Ultrafast Nanoplasmonics: Toward Coherently Controlled Chemistry at the

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

    Time-space Limit | MIT-Harvard Center for Excitonics Ultrafast Nanoplasmonics: Toward Coherently Controlled Chemistry at the Time-space Limit November 3, 2015 at 4:30 PM/ RLE Allen 36-462* Tamar Seideman Department of Chemistry, Northwestern University, Illinois seideman Electronics has long reached the molecular scale; not only do single-molecule junctions exhibit interesting conduction behaviors that have no analog in macroscopic electronics, they can also be tailored to induce a variety

  6. Bridging the Gap between Fundamental Physics and Chemistry and Applied

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

    Models for HCCI Engines | Department of Energy Bridging the Gap between Fundamental Physics and Chemistry and Applied Models for HCCI Engines Bridging the Gap between Fundamental Physics and Chemistry and Applied Models for HCCI Engines 2005 Diesel Engine Emissions Reduction (DEER) Conference Presentations and Posters 2005_deer_assanis.pdf (1.42 MB) More Documents & Publications Computationally Efficient Modeling of High-Efficiency Clean Combustion Engines Modeling of HCCI and PCCI

  7. Temperature and pore water chemistry profiles of sediments in the

    Office of Scientific and Technical Information (OSTI)

    equatorial Pacific: incompatible results (Conference) | SciTech Connect Temperature and pore water chemistry profiles of sediments in the equatorial Pacific: incompatible results Citation Details In-Document Search Title: Temperature and pore water chemistry profiles of sediments in the equatorial Pacific: incompatible results Authors: Crowe, J. ; McDuff, R.E. Publication Date: 1979-11-13 OSTI Identifier: 6388797 Resource Type: Conference Resource Relation: Journal Name: EOS, Trans., Am.

  8. Understanding and Manipulating Solution Chemistry of Polysulfides for

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

    Lithium Sulfur Batteries - Joint Center for Energy Storage Research April 27, 2015, Research Highlights Understanding and Manipulating Solution Chemistry of Polysulfides for Lithium Sulfur Batteries (Top)Fundamental details regarding the solution chemistry of polysulfides in organic electrolytes have been carefully investigated to unlock more electrolyte/additive with tunable solubility of polysulfides. (Bottom) A successful demonstration of a liquid-phase Li-S redox flow with an extremely

  9. Computational Actinide Chemistry: Reliable Predictions and New Concepts |

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

    Argonne Leadership Computing Facility Optimized structure Monica Vasiliu, Karah Knope, Lynne Soderholm, and David Dixon, The University of Alabama and Argonne National Laboratory Computational Actinide Chemistry: Reliable Predictions and New Concepts PI Name: David Dixon PI Email: dadixon@bama.ua.edu Institution: University of Alabama Allocation Program: INCITE Allocation Hours at ALCF: 100 Million Year: 2014 Research Domain: Chemistry The project will obtain some of the first highly

  10. Solar Energy Education. Renewable energy activities for chemistry and

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

    physics (Technical Report) | SciTech Connect 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 the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper

  11. DOE - Office of Legacy Management -- University of California Chemistry

    Office of Legacy Management (LM)

    Building and Radiation Lab - CA 05 Chemistry Building and Radiation Lab - CA 05 FUSRAP Considered Sites Site: UNIVERSITY OF CALIFORNIA (CHEMISTRY BUILDING AND RADIATION LABORATORY) (CA.05) Eliminated from consideration under FUSRAP. The locations where AEC work was performed are now part of Lawrence Berkeley National Laboratory (Berkeley Lab). Designated Name: Not Designated Alternate Name: University of California - Berkeley; Lawrence Berkeley National Laboratory; Berkeley Lab Location: 1

  12. X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

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

    Nelson, A. J.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Lee, J. -S.; Kim, H.; Cirignano, L.; et al

    2013-01-12

    We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

  13. Effect of enhanced C{sub 2} growth chemistry on nanodiamond film deposition

    SciTech Connect (OSTI)

    Teii, Kungen; Ikeda, Tomohiro

    2007-03-12

    A route to high-purity nanocrystalline diamond films from C{sub 2} dimers and related mechanisms have been investigated by enhancing C{sub 2} growth chemistry in Ar-rich microwave plasmas. Efficient C{sub 2} production by direct dissociation from acetylene causes the micro- to nanocrystal transition with a low threshold Ar concentration of {approx}70% and produces films of {approx}20 nm grains with a distinct visible-Raman peak of diamond. C{sub 2} grows nanodiamond on diamond surfaces but rarely initiates nucleation on foreign surfaces. The phase purity can be improved by increasing the dominance of nanodiamond growth from C{sub 2} over nondiamond growth from CH{sub x}(x=0-3) and large radicals.

  14. Calix 2007:9th International Conference on Calixarene Chemistry

    SciTech Connect (OSTI)

    Jeffery Davis

    2011-09-09

    The DOE funds helped support an International Conference, Calix 2007, whose focus was on Supramolecular Chemistry. The conference was held at the University of Maryland from August 6-9, 2007 (Figure 1). The conference website is at www.chem.umd.edu/Conferences/Calix2007. This biannual conference had previously been held in the Czech Republic (2005), Canada (2003), Netherlands (2001), Australia (1999), Italy (1997), USA (Fort Worth, 1995) Japan (1993) and Germany (1991). Calixarenes are cup-shaped compounds that are a major part of Supramolecular Chemistry, for which Cram, Lehn and Pederson were awarded a Nobel Prize 20 years ago. Calixarene chemistry has expanded greatly in the last 2 decades, as these compounds are used in synthetic and mechanistic chemistry, separations science, materials science, nanoscience and biological chemistry. The organizing committee was quite happy that Calix 2007 encompassed the broad scope and interdisciplinary nature of the field. Our goal was to bring together leading scientists interested in calixarenes, molecular recognition, nanoscience and supramolecular chemistry. We believe that new research directions and collaborations resulted from an exchange of ideas between conferees. This grant from the DOE was crucial toward achieving that goal, as the funds helped cover some of the registration and accommodations costs for the speakers.

  15. Proceedings: Fourth international conference on fossil plant cycle chemistry

    SciTech Connect (OSTI)

    Dooley, R.B.; Pate, S.R.

    1995-01-01

    The objectives of the conference were to review, document and transfer technology on all aspects of cycle chemistry. To meet these objectives, papers were presented and are included in these proceedings in ten technical areas: Boiler Related Chemistry; Feedwater Related Chemistry; International Cycle Chemistry; Instrumentation and Diagnostics; Steam; Ion Exchange and Condensate Polishing; Chemical Cleaning; Oxygenated Treatment; Cycle Effects; and Cycle Chemistry Improvement and Management Programs. Each topic at the conference was discussed in a separate session and these discussions are also included in the proceedings following each paper. The mix of international and domestic papers were chosen to indicate the marked differences in practices and to stimulate discussion. The working group summaries provided some of this flavor; they also indicate the current needs and deficiencies and outline R and D required to improve/upgrade cycle chemistry. The results of a comprehensive survey conducted at the conference are also included. Selected papers are indexed separately for inclusion in the Energy Science and Technology Database.

  16. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

    SciTech Connect (OSTI)

    Michaelides, Angelos; Martinez, Todd J.; Alavi, Ali; Kresse, Georg

    2015-09-14

    This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.

  17. Surface Charge Accumulation of ...

    Office of Scientific and Technical Information (OSTI)

    ... Phys. 13, 11187-11194. Seinfeld, J. H., Pandis, S.N., 2006. Atmospheric Chemistry and Physics: From Air Pollution to Climate Change, John Wiley and Sons, New Jersey. Tabata, T., ...

  18. Electrophilic surface sites as precondition for the chemisorption of pyrrole on GaAs(001) surfaces

    SciTech Connect (OSTI)

    Bruhn, Thomas; Fimland, Bjørn-Ove; Vogt, Patrick

    2015-03-14

    We report how the presence of electrophilic surface sites influences the adsorption mechanism of pyrrole on GaAs(001) surfaces. For this purpose, we have investigated the adsorption behavior of pyrrole on different GaAs(001) reconstructions with different stoichiometries and thus different surface chemistries. The interfaces were characterized by x-ray photoelectron spectroscopy, scanning tunneling microscopy, and by reflectance anisotropy spectroscopy in a spectral range between 1.5 and 5 eV. On the As-rich c(4 × 4) reconstruction that exhibits only nucleophilic surface sites, pyrrole was found to physisorb on the surface without any significant modification of the structural and electronic properties of the surface. On the Ga-rich GaAs(001)-(4 × 2)/(6 × 6) reconstructions which exhibit nucleophilic as well as electrophilic surface sites, pyrrole was found to form stable covalent bonds mainly to the electrophilic (charge deficient) Ga atoms of the surface. These results clearly demonstrate that the existence of electrophilic surface sites is a crucial precondition for the chemisorption of pyrrole on GaAs(001) surfaces.

  19. Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH4 on Pt(111)

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

    Guo, Han; Jackson, Bret

    2016-05-13

    A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v3 and 2v3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v1 symmetric stretch of CH4 is more effective at promoting the dissociative chemisorption of CH4 than exciting the 1v3 antisymmetric stretch. This behavior is explained in terms of symmetry, mode-softening, and nonadiabatic transitions between vibrationally adiabaticmore » states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

  20. Solvothermal synthesis and surface chemistry to control the size and morphology of nanoquartz

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

    Sochalski-Kolbus, Lindsay M.; Wang, Hsiu-Wen; Rondinone, Adam Justin; Lawrence M. Anovitz; Wesolowski, David J.; Whitfield, Pamela S.

    2015-09-29

    In this paper, we report a solvothermal synthesis method that allows the crystallization of quartz to occur at a relatively low temperature of 300°C in the form of isolated nanosized euhedral crystals. Transmission electron microscopy (TEM) and small area electron diffraction (SAED) were used to confirm the phases present and their particle sizes, morphologies, and crystallinity of the products. In conclusion, the results show that it is possible to control the size and morphology of the nanoquartz from rough nanospheres to nanorods using fluoride, which templates the nanocrystals and moderates growth.

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

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

    The Return of Residential PACE - the Sequel (201), call slides and discussion summary. Call Slides and Discussion Summary (2.38 MB) More Documents & Publications Residential PACE Webinar: Dig Deeper into the Recent DOE and HUD Residential PACE Best Practice Guidelines for Residential PACE Financing Programs Property-Assessed Clean Energy (PACE) Financing Resources

    Right Idea ... at the Right Time 2004 DOE Tribal Energy Program Review Meeting 2004 DOE Tribal Energy Program Review Meeting *

  2. Analytical Chemistry Laboratory. Progress report for FY 1996

    SciTech Connect (OSTI)

    Green, D.W.; Boparai, A.S.; Bowers, D.L.

    1996-12-01

    The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1996. This annual report is the thirteenth for the ACL. It describes effort on continuing and new projects and contributions of the ACL staff to various programs at ANL. The ACL operates in the ANL system as a full-cost-recovery service center, but has a mission that includes a complementary research and development component: The Analytical Chemistry Laboratory will provide high-quality, cost-effective chemical analysis and related technical support to solve research problems of our clients -- Argonne National Laboratory, the Department of Energy, and others -- and will conduct world-class research and development in analytical chemistry and its applications. Because of the diversity of research and development work at ANL, the ACL handles a wide range of analytical chemistry problems. Some routine or standard analyses are done, but the ACL usually works with commercial laboratories if our clients require high-volume, production-type analyses. It is common for ANL programs to generate unique problems that require significant development of methods and adaption of techniques to obtain useful analytical data. Thus, much of the support work done by the ACL is very similar to our applied analytical chemistry research.

  3. Temperature dependent droplet impact dynamics on flat and textured surfaces

    SciTech Connect (OSTI)

    Azar Alizadeh; Vaibhav Bahadur; Sheng Zhong; Wen Shang; Ri Li; James Ruud; Masako Yamada; Liehi Ge; Ali Dhinojwala; Manohar S Sohal

    2012-03-01

    Droplet impact dynamics determines the performance of surfaces used in many applications such as anti-icing, condensation, boiling and heat transfer. We study impact dynamics of water droplets on surfaces with chemistry/texture ranging from hydrophilic to superhydrophobic and across a temperature range spanning below freezing to near boiling conditions. Droplet retraction shows very strong temperature dependence especially for hydrophilic surfaces; it is seen that lower substrate temperatures lead to lesser retraction. Physics-based analyses show that the increased viscosity associated with lower temperatures can explain the decreased retraction. The present findings serve to guide further studies of dynamic fluid-structure interaction at various temperatures.

  4. Reprocessing of ices in turbulent protoplanetary disks: Carbon and nitrogen chemistry

    SciTech Connect (OSTI)

    Furuya, Kenji; Aikawa, Yuri

    2014-08-01

    We study the influence of the turbulent transport on ice chemistry in protoplanetary disks, focusing on carbon- and nitrogen-bearing molecules. Chemical rate equations are solved with the diffusion term, mimicking the turbulent mixing in the vertical direction. Turbulence can bring ice-coated dust grains from the midplane to the warm irradiated disk surface, and the ice mantles are reprocessed by photoreactions, thermal desorption, and surface reactions. The upward transport decreases the abundance of methanol and ammonia ices at r ? 30 AU because warm dust temperature prohibits their reformation on grain surfaces. This reprocessing could explain the smaller abundances of carbon and nitrogen bearing molecules in cometary coma than those in low-mass protostellar envelopes. We also show the effect of mixing on the synthesis of complex organic molecules (COMs) in two ways: (1) transport of ices from the midplane to the disk surface and (2) transport of atomic hydrogen from the surface to the midplane. The former enhances the COMs formation in the disk surface, while the latter suppresses it in the midplane. Then, when mixing is strong, COMs are predominantly formed in the disk surface, while their parent molecules are (re)formed in the midplane. This cycle expands the COMs distribution both vertically and radially outward compared with that in the non-turbulent model. We derive the timescale of the sink mechanism by which CO and N{sub 2} are converted to less volatile molecules to be depleted from the gas phase and find that the vertical mixing suppresses this mechanism in the inner disks.

  5. Representation of the Community Earth System Model (CESM1) CAM4-chem within the Chemistry-Climate Model Initiative (CCMI)

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

    Tilmes, Simone; Lamarque, Jean -Francois; Emmons, Louisa K.; Kinnison, Doug E.; Marsh, Dan; Garcia, Rolando R.; Smith, Anne K.; Neely, Ryan R.; Conley, Andrew; Vitt, Francis; et al

    2016-05-20

    The Community Earth System Model (CESM1) CAM4-chem has been used to perform the Chemistry Climate Model Initiative (CCMI) reference and sensitivity simulations. In this model, the Community Atmospheric Model version 4 (CAM4) is fully coupled to tropospheric and stratospheric chemistry. Details and specifics of each configuration, including new developments and improvements are described. CESM1 CAM4-chem is a low-top model that reaches up to approximately 40 km and uses a horizontal resolution of 1.9° latitude and 2.5° longitude. For the specified dynamics experiments, the model is nudged to Modern-Era Retrospective Analysis for Research and Applications (MERRA) reanalysis. We summarize the performance ofmore » the three reference simulations suggested by CCMI, with a focus on the last 15 years of the simulation when most observations are available. Comparisons with selected data sets are employed to demonstrate the general performance of the model. We highlight new data sets that are suited for multi-model evaluation studies. Most important improvements of the model are the treatment of stratospheric aerosols and the corresponding adjustments for radiation and optics, the updated chemistry scheme including improved polar chemistry and stratospheric dynamics and improved dry deposition rates. These updates lead to a very good representation of tropospheric ozone within 20 % of values from available observations for most regions. In particular, the trend and magnitude of surface ozone is much improved compared to earlier versions of the model. Furthermore, stratospheric column ozone of the Southern Hemisphere in winter and spring is reasonably well represented. In conclusion, all experiments still underestimate CO most significantly in Northern Hemisphere spring and show a significant underestimation of hydrocarbons based on surface observations.« less

  6. The geometric phase controls ultracold chemistry

    SciTech Connect (OSTI)

    Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.

    2015-07-30

    In this study, the geometric phase is shown to control the outcome of an ultracold chemical reaction. The control is a direct consequence of the sign change on the interference term between two scattering pathways (direct and looping), which contribute to the reactive collision process in the presence of a conical intersection (point of degeneracy between two Born–Oppenheimer electronic potential energy surfaces). The unique properties of the ultracold energy regime lead to an effective quantization of the scattering phase shift enabling maximum constructive or destructive interference between the two pathways. By taking the O + OH → H + O2 reaction as an illustrative example, it is shown that inclusion of the geometric phase modifies ultracold reaction rates by nearly two orders of magnitude. Interesting experimental control possibilities include the application of external electric and magnetic fields that might be used to exploit the geometric phase effect reported here and experimentally switch on or off the reactivity.

  7. 8th International Symposium on Supramolecular and Macrocyclic Chemistry

    SciTech Connect (OSTI)

    Davis, Jeffery T.

    2015-09-18

    This report summarizes the 8th International Conference on Supramolecular and Macrocyclic Chemistry (ISMSC-8). DOE funds were used to make it more affordable for students, post-docs and junior faculty to attend the conference by covering their registration costs. The conference was held in Crystal City, VA from July 7-11, 2013. See http://www.indiana.edu/~ismsc8/ for the conference website. ISMSC-8 encompassed the broad scope and interdisciplinary nature of the field. We met our goal to bring together leading scientists in molecular recognition and supramolecular chemistry. New research directions and collaborations resulted this conference. The DOE funding was crucial for us achieving our primary goal.

  8. ARM - PI Product - NOAA PMEL Station Chemistry Data

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

    ProductsNOAA PMEL Station Chemistry Data ARM Data Discovery Browse Data Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send PI Product : NOAA PMEL Station Chemistry Data Submicron and supermicron samples are analyzed by ion chromatography for Cl-, NO3-, SO4-2, Na+, NH4+, K+, Mg2+, and Ca+2. The analysis of MSA-, Br-, and oxalate has been added to some stations. Samples also are analyzed for total mass by gravimetric analysis at 55 +/- 5% RH. Data

  9. ARM - Field Campaign - MASRAD: Cloud Condensate Nuclei Chemistry

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

    Measurements Cloud Condensate Nuclei Chemistry Measurements Campaign Links AMF Point Reyes Website ARM Data Discovery Browse Data Related Campaigns MArine Stratus Radiation Aerosol and Drizzle (MASRAD) IOP 2005.03.14, Miller, AMF Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send Campaign : MASRAD: Cloud Condensate Nuclei Chemistry Measurements 2005.07.01 - 2005.07.30 Lead Scientist : Carl Berkowitz For data sets, see below. Abstract Principal

  10. Probing Battery Chemistry with Liquid Cell Electron Energy Loss Spectroscopy

    SciTech Connect (OSTI)

    Unocic, Raymond R.; Baggetto, Loic; Veith, Gabriel M.; Aguiar, Jeffery A.; Unocic, Kinga A.; Sacci, Robert L.; Dudney, Nancy J.; More, Karren L.

    2015-11-25

    We demonstrate the ability to apply electron energy loss spectroscopy (EELS) to follow the chemistry and oxidation states of LiMn2O4 and Li4Ti5O12 battery electrodes within a battery solvent. The use and importance of in situ electrochemical cells coupled with a scanning/transmission electron microscope (S/TEM) has expanded and been applied to follow changes in battery chemistry during electrochemical cycling. Furthermore, we discuss experimental parameters that influence measurement sensitivity and provide a framework to apply this important analytical method to future in situ electrochemical studies.

  11. Modeling the Regeneration Chemistry of Lean NOx Traps | Department of

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

    Energy the Regeneration Chemistry of Lean NOx Traps Modeling the Regeneration Chemistry of Lean NOx Traps Presentation given at DEER 2006, August 20-24, 2006, Detroit, Michigan. Sponsored by the U.S. DOE's EERE FreedomCar and Fuel Partnership and 21st Century Truck Programs. 2006_deer_larson.pdf (637.26 KB) More Documents & Publications Kinetic and Performance Studies of the Regeneration Phase of Model Pt/Rh/Ba NOx Traps for Design and Optimization Production, Storage, and FC Analysis

  12. The geometric phase controls ultracold chemistry

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

    Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.

    2015-07-30

    In this study, the geometric phase is shown to control the outcome of an ultracold chemical reaction. The control is a direct consequence of the sign change on the interference term between two scattering pathways (direct and looping), which contribute to the reactive collision process in the presence of a conical intersection (point of degeneracy between two Born–Oppenheimer electronic potential energy surfaces). The unique properties of the ultracold energy regime lead to an effective quantization of the scattering phase shift enabling maximum constructive or destructive interference between the two pathways. By taking the O + OH → H + O2more » reaction as an illustrative example, it is shown that inclusion of the geometric phase modifies ultracold reaction rates by nearly two orders of magnitude. Interesting experimental control possibilities include the application of external electric and magnetic fields that might be used to exploit the geometric phase effect reported here and experimentally switch on or off the reactivity.« less

  13. Storage by Scientific Discipline

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

    Heat & Cool » Water Heating » Storage Water Heaters Storage Water Heaters Consider energy efficiency when selecting a conventional storage water heater to avoid paying more over its lifetime. | Photo courtesy of ©iStockphoto/JulNichols. Consider energy efficiency when selecting a conventional storage water heater to avoid paying more over its lifetime. | Photo courtesy of ©iStockphoto/JulNichols. Conventional storage water heaters remain the most popular type of water heating system

  14. HARNESSING THE CHEMISTRY OF CO{sub 2}

    SciTech Connect (OSTI)

    Louie, Janis

    2012-11-30

    Our research presents several strategies for addressing the challenges of activating CO2. In addition, our cycloaddition chemistry addresses several fundamental issues pertaining to catalysis as it applies to energy conservation. Topics addressed include: DEVELOPMENT OF A CYCLOADDITION CATALYST; INCREASING THE UTILITY OF THE NI CYCLOADDITION CATALYST; UNDERSTANDING THE MECHANISM OF NI-CATALYZED CYCLOADDITION; and METAL-FREE CO{sub 2} ACTIVATION.

  15. Omar Yaghi on Chemistry and Metal Organic Frameworks

    SciTech Connect (OSTI)

    Omar Yaghi

    2012-07-23

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  16. Omar Yaghi on Chemistry and Metal Organic Frameworks

    ScienceCinema (OSTI)

    Omar Yaghi

    2013-06-24

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  17. Analytical chemistry methods for metallic core components: Revision March 1985

    SciTech Connect (OSTI)

    Not Available

    1985-03-01

    This standard provides analytical chemistry methods for the analysis of alloys used to fabricate core components. These alloys are 302, 308, 316, 316-Ti, and 321 stainless steels and 600 and 718 Inconels and they may include other 300-series stainless steels.

  18. Plastic Bags to Batteries: A Green Chemistry Solution

    ScienceCinema (OSTI)

    None

    2013-04-19

    Plastic bags are the scourge of roadsides, parking lots and landfills. But chemistry comes to the rescue! At Argonne National Laboratory, Vilas Pol has found a way to not only recycle plastic bags--but make them into valuable batteries for cell phones and laptops.

  19. Workshop on sulfur chemistry in flue gas desulfurization

    SciTech Connect (OSTI)

    Wallace, W.E. Jr.

    1980-05-01

    The Flue Gas Desulfurization Workshop was held at Morgantown, West Virginia, June 7-8, 1979. The presentations dealt with the chemistry of sulfur and calcium compounds in scrubbers. DOE and EPRI programs in this area are described. Ten papers have been entered individually into EDB and ERA. (LTN)

  20. Analytical Chemistry Laboratory progress report for FY 1998.

    SciTech Connect (OSTI)

    Boparai, A. S.; Bowers, D. L.; Graczyk, D. G.; Green, D. W.; Lindahl, P. C.

    1999-03-29

    This report summarizes the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1998 (October 1997 through September 1998). This annual progress report, which is the fifteenth in this series for the ACL, describes effort on continuing projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

  1. Analytical Chemistry Laboratory progress report for FY 1999

    SciTech Connect (OSTI)

    Green, D. W.; Boparai, A. S.; Bowers, D. L.; Graczyk, D. G.

    2000-06-15

    This report summarizes the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1999 (October 1998 through September 1999). This annual progress report, which is the sixteenth in this series for the ACL, describes effort on continuing projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

  2. Analytical Chemistry Laboratory, progress report for FY 1993

    SciTech Connect (OSTI)

    Not Available

    1993-12-01

    The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1993 (October 1992 through September 1993). This annual report is the tenth for the ACL and describes continuing effort on projects, work on new projects, and contributions of the ACL staff to various programs at ANL. The Analytical Chemistry Laboratory is a full-cost-recovery service center, with the primary mission of providing a broad range of analytical chemistry support services to the scientific and engineering programs at ANL. The ACL also has research programs in analytical chemistry, conducts instrumental and methods development, and provides analytical services for governmental, educational, and industrial organizations. The ACL handles a wide range of analytical problems. Some routine or standard analyses are done, but it is common for the Argonne programs to generate unique problems that require development or modification of methods and adaption of techniques to obtain useful analytical data. The ACL is administratively within the Chemical Technology Division (CMT), its principal ANL client, but provides technical support for many of the technical divisions and programs at ANL. The ACL has four technical groups--Chemical Analysis, Instrumental Analysis, Organic Analysis, and Environmental Analysis--which together include about 45 technical staff members. Talents and interests of staff members cross the group lines, as do many projects within the ACL.

  3. Screening of Electrode Materials & Cell Chemistries and Streamlining

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

    Optimization of Electrodes | Department of Energy 1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es028_lu_2011_p.pdf (3.23 MB) More Documents & Publications Screen Electrode Materials & Cell Chemistries and Streamlining Optimization of Electrode Vehicle Technologies Office Merit Review 2015: Materials Benchmarking Activities for CAMP Facility Screen

  4. Screening of Electrode Materials & Cell Chemistries and Streamlining

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

    Optimization of Electrodes | Department of Energy 2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting es028_lu_2012_o.pdf (2.32 MB) More Documents & Publications Cell Fabrication Facility Team Production and Research Activities Screening of Electrode Materials & Cell Chemistries and Streamlining Optimization of Electrodes Validation of

  5. (Physics and chemistry of van der Waals particles)

    SciTech Connect (OSTI)

    Klots, C.E.

    1990-10-08

    Accounts are given of the two major international conferences on the physics and chemistry of small particles, commonly referred to as van der Waals particles. Details of special interest to Oak Ridge National Laboratory personnel are cited. Information exchanges at Freiburg and Paris are described.

  6. Microtopographic and depth controls on active layer chemistry in Arctic polygonal ground

    SciTech Connect (OSTI)

    Newman, Brent D.; Throckmorton, Heather M.; Graham, David E.; Gu, Baohua; Hubbard, Susan S.; Liang, Liyuan; Wu, Yuxin; Heikoop, J. M.; Herndon, Elizabeth M.; Phelps, Tommy J.; Wilson, Cathy; Wullschleger, Stan D.

    2015-03-24

    Polygonal ground is a signature characteristic of Arctic lowlands, and carbon release from permafrost thaw can alter feedbacks to Arctic ecosystems and climate. This study describes the first comprehensive spatial examination of active layer biogeochemistry that extends across high- and low-centered, ice wedge polygons, their features, and with depth. Water chemistry measurements of 54 analytes were made on surface and active layer pore waters collected near Barrow, Alaska, USA. Significant differences were observed between high- and low-centered polygons suggesting that polygon types may be useful for landscape-scale geochemical classification. However, differences were found for polygon features (centers and troughs) for analytes that were not significant for polygon type, suggesting that finer-scale features affect biogeochemistry differently from polygon types. Depth variations were also significant, demonstrating important multidimensional aspects of polygonal ground biogeochemistry. These results have major implications for understanding how polygonal ground ecosystems function, and how they may respond to future change.

  7. Effect of coolant chemistry on PWR radiation transport processes. Progress report on reactor loop studies

    SciTech Connect (OSTI)

    Brown, D.J.; Flynn, G.; Haynes, J.W.; Kitt, G.P.; Large, N.R.; Lawson, D.; Mead, A.P.; Nichols, J.L.; Woodwark, D.R.

    1986-05-01

    The effect of various PWR-type coolant chemistry regimes on the behavior of corrosion products has been studied in the DIDO Water Loop at Harwell. There are strong indications that the in-core deposition behavior of corrosion product species is not fully accounted for by the solubility model based on nickel ferrite; boric acid plays a role apart from its influence on pH, and corrosion products are adsorbed to some extent in the zirconium oxide film on the fuel cladding. In DWL, soluble species appear to be dominant in deposition processes. A most important factor governing deposition behavior is surface condition; the influence of weld regions and the effect of varying pretreatment conditions have both been demonstrated. 13 figs.

  8. RADIATION CHEMISTRY 2010 GORDON RESEARCH CONFERENCE JULY 18-23

    SciTech Connect (OSTI)

    Thomas Orlando

    2010-07-23

    The 2010 Gordon Conference on Radiation Chemistry will present cutting edge research regarding the study of radiation-induced chemical transformations. Radiation Chemistry or 'high energy' chemistry is primarily initiated by ionizing radiation: i.e. photons or particles with energy sufficient to create conduction band electrons and 'holes', excitons, ionic and neutral free radicals, highly excited states, and solvated electrons. These transients often interact or 'react' to form products vastly different than those produced under thermal equilibrium conditions. The non-equilibrium, non-thermal conditions driving radiation chemistry exist in plasmas, star-forming regions, the outer solar system, nuclear reactors, nuclear waste repositories, radiation-based medical/clinical treatment centers and in radiation/materials processing facilities. The 2010 conference has a strong interdisciplinary flavor with focus areas spanning (1) the fundamental physics and chemistry involved in ultrafast (atto/femtosecond) energy deposition events, (2) radiation-induced processes in biology (particularly spatially resolved studies), (3) radiation-induced modification of materials at the nanoscale and cosmic ray/x-ray mediated processes in planetary science/astrochemistry. While the conference concentrates on fundamental science, topical applied areas covered will also include nuclear power, materials/polymer processing, and clinical/radiation treatment in medicine. The Conference will bring together investigators at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present work in poster format or as contributors to the Young Investigator session. The program and format provides excellent avenues to promote cross-disciplinary collaborations.

  9. New Technique Gives a Deeper Look into the Chemistry of Interfaces

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

    New Technique Gives a Deeper Look into the Chemistry of Interfaces Print A new technique ... particular stand out for the study of chemistry at the interface where layers of two ...

  10. Intra-catalyst Reductant Chemistry in Lean NOx Traps: A Study...

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

    Intra-catalyst Reductant Chemistry in Lean NOx Traps: A Study on Sulfur Effects Intra-catalyst Reductant Chemistry in Lean NOx Traps: A Study on Sulfur Effects Presentation given ...

  11. Analytical Chemistry Division annual progress report: For period ending December 31, 1987

    SciTech Connect (OSTI)

    Not Available

    1988-05-01

    This report is divided into analytical spectroscopy; radioactive materials analysis; inorganic chemistry; organic chemistry; ORNL environmental programs; quality assurance, safety, and training; supplementary activities; and presentation of research results.

  12. he Impact of Primary Marine Aerosol on Atmospheric Chemistry, Radiation and Climate: A CCSM Model Development Study

    SciTech Connect (OSTI)

    Keene, William C.; Long, Michael S.

    2013-05-20

    This project examined the potential large-scale influence of marine aerosol cycling on atmospheric chemistry, physics and radiative transfer. Measurements indicate that the size-dependent generation of marine aerosols by wind waves at the ocean surface and the subsequent production and cycling of halogen-radicals are important but poorly constrained processes that influence climate regionally and globally. A reliable capacity to examine the role of marine aerosol in the global-scale atmospheric system requires that the important size-resolved chemical processes be treated explicitly. But the treatment of multiphase chemistry across the breadth of chemical scenarios encountered throughout the atmosphere is sensitive to the initial conditions and the precision of the solution method. This study examined this sensitivity, constrained it using high-resolution laboratory and field measurements, and deployed it in a coupled chemical-microphysical 3-D atmosphere model. First, laboratory measurements of fresh, unreacted marine aerosol were used to formulate a sea-state based marine aerosol source parameterization that captured the initial organic, inorganic, and physical conditions of the aerosol population. Second, a multiphase chemical mechanism, solved using the Max Planck Institute for Chemistry's MECCA (Module Efficiently Calculating the Chemistry of the Atmosphere) system, was benchmarked across a broad set of observed chemical and physical conditions in the marine atmosphere. Using these results, the mechanism was systematically reduced to maximize computational speed. Finally, the mechanism was coupled to the 3-mode modal aerosol version of the NCAR Community Atmosphere Model (CAM v3.6.33). Decadal-scale simulations with CAM v.3.6.33, were run both with and without reactive-halogen chemistry and with and without explicit treatment of particulate organic carbon in the marine aerosol source function. Simulated results were interpreted (1) to evaluate influences of

  13. High-Density Infrared Surface Treatments of Refractories

    SciTech Connect (OSTI)

    Tiegs, T.N.

    2005-03-31

    Refractory materials play a crucial role in all energy-intensive industries and are truly a crosscutting technology for the Industries of the Future (IOF). One of the major mechanisms for the degradation of refractories and a general decrease in their performance has been the penetration and corrosion by molten metals or glass. Methods and materials that would reduce the penetration, wetting, and corrosive chemistry would significantly improve refractory performance and also maintain the quality of the processed liquid, be it metal or glass. This report presents the results of an R&D project aimed at investigating the use of high-density infrared (HDI) heating to surface treat refractories to improve their performance. The project was a joint effort between Oak Ridge National Laboratory (ORNL) and the University of Missouri-Rolla (UMR). HDI is capable of heating the near-surface region of materials to very high temperatures where sintering, diffusion, and melting can occur. The intended benefits of HDI processing of refractories were to (1) reduce surface porosity (by essentially sealing the surface to prevent liquid penetration), (2) allow surface chemistry changes to be performed by bonding an adherent coating onto the underlying refractory (in order to inhibit wetting and/or improve corrosion resistance), and (3) produce noncontact refractories with high-emissivity surface coatings.

  14. Chemistry Division annual progress report for period ending January 31, 1983

    SciTech Connect (OSTI)

    Not Available

    1983-06-01

    Separate abstracts were prepared for most sections of this report. The one remaining section is theoretical chemistry. (DLC)

  15. Establishing and Promoting a Culture of Safety in Chemistry Laboratory Research

    SciTech Connect (OSTI)

    Fryberger, Teresa

    2014-12-23

    Final technical/scientific report for the project, Establishing and Promoting a Culture of Safety in Chemistry Laboratory Research.

  16. 2012 ORGANOMETALLIC CHEMISTRY GRC/GRS, JULY 7-13, 2012

    SciTech Connect (OSTI)

    Hillhouse, Gregory

    2012-07-13

    The 2012 Organometallic Chemistry Gordon Research Conference will highlight new basic science and fundamental applications of organometallic chemistry in industrial, academic, and national lab settings. Scientific themes of the conference will include chemical synthesis, reactivity, catalysis, polymer chemistry, bonding, and theory that involve transition-metal (and main-group) interactions with organic moieties.

  17. Radiation chemistry in solvent extraction: FY2010 Research

    SciTech Connect (OSTI)

    Bruce J. Mincher; Leigh R. Martin; Stephen P. Mezyk

    2010-09-01

    This report summarizes work accomplished under the Fuel Cycle Research and Development (FCR&D) program in the area of radiation chemistry during FY 2010. The tasks assigned during FY 2010 included: Development of techniques to measure free radical reaction kinetics in the organic phase. Initiation of an alpha-radiolysis program Initiation of an effort to understand dose rate effects in radiation chemistry Continued work to characterize TALSPEAK radiation chemistry Progress made on each of these tasks is reported here. Briefly, a method was developed and used to measure the kinetics of the reactions of the NO3 radical with solvent extraction ligands in organic solution, and the method to measure OH radical reactions under the same conditions has been designed. Rate constants for the CMPO and DMDOHEMA reaction with NO3 radical in organic solution are reported. Alpha-radiolysis was initiated on samples of DMDOHEMA in alkane solution using He ion beam irradiation and 211At isotope irradiation. The samples are currently being analyzed for comparison to DMDOHEMA ?-irradiations using a custom-developed mass spectrometric method. Results are also reported for the radiolytic generation of nitrous acid, in ?-irradiated nitric acid. It is shown that the yield of nitrous acid is unaffected by an order-of-magnitude change in dose rate. Finally, recent results for TALSPEAK radiolysis are reported, summarizing the effects on solvent extraction efficiency due to HDEHP irradiation, and the stable products of lactic acid and DTPA irradiation. In addition, results representing increased scope are presented for the radiation chemistry program. These include an investigation of the effect of metal complexation on radical reaction kinetics using DTPA as an example, and the production of a manuscript reporting the mechanism of Cs-7SB radiolysis. The Cs-7SB work takes advantage of recent results from a current LDRD program to understand the fundamental chemistry of nitration

  18. Sweet Surface Area

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

    Sweet Surface Area Sweet Surface Area Create a delicious root beer float and learn sophisticated science concepts at the same time. Sweet Surface Area Science is all around us, so ...

  19. Observational studies of interstellar and solar-nebula nitrogen chemistry

    SciTech Connect (OSTI)

    Womack, M.P.

    1991-01-01

    Despite the high cosmic abundance of nitrogen, chemical models of nitrogen-bearing species in the interstellar medium and the primordial solar nebula have not been constrained significantly by observations. Essentially nothing is known about the abundance of the simplest and most stable nitrogen compound N{sub 2} in astronomical sources. Ion-molecule chemistry models of interstellar clouds predict molecular ions to be formed primarily in cold, quiescent gas. The only well-studied molecular ion in dense clouds, HCO{sup +}, is very abundant in regions of energetic outflow from young stars, contrary to model predictions. Therefore, observations of another molecular ion are needed to better understand ion-molecule models. Here the author presents millimeter-wave observations of N{sub 2}H{sup +} toward galactic molecular clouds. These data can provide constraints on both the nitrogen and ion-molecular chemistry in the interstellar medium.

  20. THE RICH CIRCUMSTELLAR CHEMISTRY OF SMP LMC 11

    SciTech Connect (OSTI)

    Malek, S. E.; Cami, J.; Bernard-Salas, J. E-mail: jcami@uwo.ca

    2012-01-01

    Carbon-rich evolved stars from the asymptotic giant branch to the planetary nebula phase are characterized by a rich and complex carbon chemistry in their circumstellar envelopes. A peculiar object is the preplanetary nebula SMP LMC 11, whose Spitzer Infrared Spectrograph spectrum shows remarkable and diverse molecular absorption bands. To study how the molecular composition in this object compares to our current understanding of circumstellar carbon chemistry, we modeled this molecular absorption. We find high abundances for a number of molecules, perhaps most notably benzene. We also confirm the presence of propyne (CH{sub 3}C{sub 2}H) in this spectrum. Of all the cyanopolyynes, only HC{sub 3}N is evident; we can detect at best a marginal presence of HCN. From comparisons to various chemical models, we can conclude that SMP LMC 11 must have an unusual circumstellar environment (a torus rather than an outflow).

  1. The radiation chemistry of ionic liquids: A review

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

    Mincher, Bruce J.; Wishart, James F.

    2014-07-03

    Ionic liquids have received increasing attention as media for radiochemical separations. Recent literature includes examinations of the efficiencies and mechanisms of the solvent extraction of lanthanides, actinides and fission products into ionic liquid solutions. For radiochemical applications, including as replacement solvents for nuclear fuel reprocessing, a thorough understanding of the radiation chemistry of ionic liquids will be required. Such an understanding can be achieved based on a combination of steady-state radiolysis experiments coupled with post-irradiation product identification and pulse-radiolysis experiments to acquire kinetic information. These techniques allow for the elucidation of radiolytic mechanisms. This contribution reviews the current ionic liquidmore » radiation chemistry literature as it affects separations, with these considerations in mind.« less

  2. The radiation chemistry of ionic liquids: A review

    SciTech Connect (OSTI)

    Mincher, Bruce J.; Wishart, James F.

    2014-07-03

    Ionic liquids have received increasing attention as media for radiochemical separations. Recent literature includes examinations of the efficiencies and mechanisms of the solvent extraction of lanthanides, actinides and fission products into ionic liquid solutions. For radiochemical applications, including as replacement solvents for nuclear fuel reprocessing, a thorough understanding of the radiation chemistry of ionic liquids will be required. Such an understanding can be achieved based on a combination of steady-state radiolysis experiments coupled with post-irradiation product identification and pulse-radiolysis experiments to acquire kinetic information. These techniques allow for the elucidation of radiolytic mechanisms. This contribution reviews the current ionic liquid radiation chemistry literature as it affects separations, with these considerations in mind.

  3. A filtered tabulated chemistry model for LES of premixed combustion

    SciTech Connect (OSTI)

    Fiorina, B.; Auzillon, P.; Darabiha, N.; Gicquel, O.; Veynante, D.; Vicquelin, R.

    2010-03-15

    A new modeling strategy called F-TACLES (Filtered Tabulated Chemistry for Large Eddy Simulation) is developed to introduce tabulated chemistry methods in Large Eddy Simulation (LES) of turbulent premixed combustion. The objective is to recover the correct laminar flame propagation speed of the filtered flame front when subgrid scale turbulence vanishes as LES should tend toward Direct Numerical Simulation (DNS). The filtered flame structure is mapped using 1-D filtered laminar premixed flames. Closure of the filtered progress variable and the energy balance equations are carefully addressed in a fully compressible formulation. The methodology is first applied to 1-D filtered laminar flames, showing the ability of the model to recover the laminar flame speed and the correct chemical structure when the flame wrinkling is completely resolved. The model is then extended to turbulent combustion regimes by including subgrid scale wrinkling effects in the flame front propagation. Finally, preliminary tests of LES in a 3-D turbulent premixed flame are performed. (author)

  4. Analytical Chemistry Laboratory progress report for FY 1984

    SciTech Connect (OSTI)

    Green, D.W.; Heinrich, R.R.; Jensen, K.J.; Stetter, J.R.

    1985-03-01

    Technical and administrative activities of the Analytical Chemistry Laboratory (ACL) are reported for fiscal year 1984. The ACL is a full-cost-recovery service center, with the primary mission of providing a broad range of technical support services to the scientific and engineering programs at ANL. In addition, ACL conducts a research program in analytical chemistry, works on instrumental and methods development, and provides analytical services for governmental, educational, and industrial organizations. The ACL is administratively within the Chemical Technology Division, the principal user, but provides technical support for all of the technical divisions and programs at ANL. The ACL has three technical groups - Chemical Analysis, Instrumental Analysis, and Organic Analysis. Under technical activities 26 projects are briefly described. Under professional activities, a list is presented for publications and reports, oral presentations, awards and meetings attended. 6 figs., 2 tabs.

  5. The physics and chemistry of the Schottky barrier height

    SciTech Connect (OSTI)

    Tung, Raymond T.

    2014-03-15

    The formation of the Schottky barrier height (SBH) is a complex problem because of the dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface. Existing models of the SBH are too simple to realistically treat the chemistry exhibited at MS interfaces. This article points out, through examination of available experimental and theoretical results, that a comprehensive, quantum-mechanics-based picture of SBH formation can already be constructed, although no simple equations can emerge, which are applicable for all MS interfaces. Important concepts and principles in physics and chemistry that govern the formation of the SBH are described in detail, from which the experimental and theoretical results for individual MS interfaces can be understood. Strategies used and results obtained from recent investigations to systematically modify the SBH are also examined from the perspective of the physical and chemical principles of the MS interface.

  6. Multifunctional ultra-high vacuum apparatus for studies of the interactions of chemical warfare agents on complex surfaces

    SciTech Connect (OSTI)

    Wilmsmeyer, Amanda R.; Morris, John R.; Gordon, Wesley O.; Mantooth, Brent A.; Lalain, Teri A.; Davis, Erin Durke

    2014-01-15

    A fundamental understanding of the surface chemistry of chemical warfare agents is needed to fully predict the interaction of these toxic molecules with militarily relevant materials, catalysts, and environmental surfaces. For example, rules for predicting the surface chemistry of agents can be applied to the creation of next generation decontaminants, reactive coatings, and protective materials for the warfighter. Here, we describe a multifunctional ultra-high vacuum instrument for conducting comprehensive studies of the adsorption, desorption, and surface chemistry of chemical warfare agents on model and militarily relevant surfaces. The system applies reflection-absorption infrared spectroscopy, x-ray photoelectron spectroscopy, and mass spectrometry to study adsorption and surface reactions of chemical warfare agents. Several novel components have been developed to address the unique safety and sample exposure challenges that accompany the research of these toxic, often very low vapor pressure, compounds. While results of vacuum-based surface science techniques may not necessarily translate directly to environmental processes, learning about the fundamental chemistry will begin to inform scientists about the critical aspects that impact real-world applications.

  7. At an Elemental Crossroad: Investigating the Chemistry of Protactinium |

    Office of Science (SC) Website

    U.S. DOE Office of Science (SC) At an Elemental Crossroad: Investigating the Chemistry of Protactinium Basic Energy Sciences (BES) BES Home About Research Facilities Science Highlights Benefits of BES Funding Opportunities Basic Energy Sciences Advisory Committee (BESAC) Community Resources Contact Information Basic Energy Sciences U.S. Department of Energy SC-22/Germantown Building 1000 Independence Ave., SW Washington, DC 20585 P: (301) 903-3081 F: (301) 903-6594 E: Email Us More

  8. Probing battery chemistry with liquid cell electron energy loss spectroscopy

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

    Unocic, Raymond R.; Baggetto, Loic; Veith, Gabriel M.; Unocic, Kinga A.; Sacci, Robert L.; Dudney, Nancy J.; More, Karren Leslie; Aguiar, Jeffery A.

    2015-09-15

    Electron energy loss spectroscopy (EELS) was used to determine the chemistry and oxidation state of LiMn2O4 and Li4Ti5O12 thin film battery electrodes in liquid cells for in situ scanning/transmission electron microscopy (S/TEM). Using the L2,3 white line intensity ratio method we determine the oxidation state of Mn and Ti in a liquid electrolyte solvent and discuss experimental parameters that influence measurement sensitivity.

  9. MAR flow mapping of Analytical Chemistry Operations (Preliminary Report)

    SciTech Connect (OSTI)

    Barr, Mary E.; Farish, Thomas J.

    2012-06-13

    The recently released Supplemental Directive, NA-1 SD 1027, updates the radionuclide threshold values in DOE-STD-1027-92 CN1 to reflect the use of modern parameters for dose conversion factors and breathing rates. The directive also corrects several arithmetic errors within the original standard. The result is a roughly four-fold increase in the amount of weapons-grade nuclear material allowed within a designated radiological facility. Radiological laboratory space within the recently constructed Radiological Laboratory Office and Utility Building (RLUOB) is slated to house selected analytical chemistry support activities in addition to small-scale actinide R&D activities. RLUOB is within the same facility operations envelope as TA-55. Consolidation of analytical chemistry activities to RLUOB and PF-4 offers operational efficiency improvements relative to the current pre-CMRR plans of dividing these activities between RLUOB, PF-4, and CMR. RLUOB is considered a Radiological Facility under STD-1027 - 'Facilities that do not meet or exceed Category 3 threshold criteria but still possess some amount of radioactive material may be considered Radiological Facilities.' The supplemental directive essentially increases the allowable material-at-risk (MAR) within radiological facilities from 8.4 g to 38.6 g for {sup 239}Pu. This increase in allowable MAR provides a unique opportunity to establish additional analytical chemistry support functions in RLUOB without negatively impacting either R&D activities or facility operations. Individual radiological facilities are tasked to determine MAR limits (up to the Category 3 thresholds) appropriate to their operational conditions. This study presents parameters that impact establishing MAR limits for RLUOB and an assessment of how various analytical chemistry support functions could operate within the established MAR limits.

  10. Y-12 to Resume Wet Chemistry Operations | National Nuclear Security

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

    Administration | (NNSA) to Install New Fence to Reduce Trespassing March 28, 2013 The National Nuclear Security Administration today announced plans to extend the boundary fence at the Y-12 National Security Complex along Scarboro Road. The new fence is expected to be in place by April 4. File 2013-03-28 NPO.docx Administration | (NNSA)

    to Resume Wet Chemistry Operations March 14, 2003 PDF icon 3-14-03.pdf

  11. Archaeopteryx Feathers and Bone Chemistry Fully Revealed via Synchrotron

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

    Imaging Archaeopteryx Feathers and Bone Chemistry Fully Revealed via Synchrotron Imaging Archaeopteryx specimens are important but extremely rare fossils. Due to their possession of both reptilian (jaws with teeth, long bony tail) and avian (feathered wings) characters, Archaeopteryx has been crucial in the development of Darwinian evolution. Despite their importance, no Archaeopteryx specimen has ever been chemically analyzed. This in large part may be explained by the analytical obstacles

  12. Collaborative Research. Atmospheric Pressure Microplasma Chemistry-Photon Synergies

    SciTech Connect (OSTI)

    Park, Sung-Jin; Eden, James Gary

    2015-12-01

    Combining the effects of low temperature, atmospheric pressure microplasmas and microplasma photon sources offers the promise of greatly expanding the range of applications for each of them. The plasma sources create active chemical species and these can be activated further by the addition of photons and the associated photochemistry. There are many ways to combine the effects of plasma chemistry and photochemistry, especially if there are multiple phases present. This project combined the construction of appropriate test experimental systems, various spectroscopic diagnostics and mathematical modeling. Through a continuous discussion and co-design process with the UC-Berkeley Team, we have successfully completed the fabrication and testing of all components for a microplasma array-assisted system designed for photon-activated plasma chemistry research. Microcavity plasma lamps capable of generating more than 20 mW/cm2 at 172 nm (Xe dimer) were fabricated with a custom form factor to mate to the plasma chemistry setup, and a lamp was current being installed by the Berkeley team so as to investigate plasma chemistry-photon synergies at a higher photon energy (~7.2 eV) as compared to the UVA treatment that is afforded by UV LEDs operating at 365 nm. In particular, motivated by the promising results from the Berkeley team with UVA treatment, we also produced the first generation of lamps that can generate photons in the 300-370 nm wavelength range. Another set of experiments, conducted under the auspices of this grant, involved the use of plasma microjet arrays. The combination of the photons and excited radicals produced by the plasma column resulted in broad area deactivation of bacteria.

  13. Understanding the Ultimate Battery Chemistry: Rechargeable Lithium/Air |

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

    Argonne Leadership Computing Facility The electronic charge density of a lithium oxide (Li2O) nanoparticle consists of 1500 atoms obtained from Density Functional Theory simulation. Kah Chun Lau (MSD, ANL), Aaron Knoll (MCS, ANL), Larry A Curtiss (MSD/CNM, ANL). Understanding the Ultimate Battery Chemistry: Rechargeable Lithium/Air PI Name: Jack Wells PI Email: wellsjc@ornl.gov Institution: Oak Ridge National Laboratory Allocation Program: INCITE Allocation Hours at ALCF: 25 Million Year:

  14. Extreme Scale Quantum Chemistry with Sparse Eigensolvers and

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

    Parameterization | Argonne Leadership Computing Facility Extreme Scale Quantum Chemistry with Sparse Eigensolvers and Parameterization Event Sponsor: Argonne Leadership Computing Facility Seminar Start Date: Sep 15 2016 - 11:00am Building/Room: Building 240/Room 4301 Location: Argonne National Laboratory Speaker(s): Murat Keçeli Speaker(s) Title: Argonne National Laboratory, CSE Host: Alvaro Vazquez Mayagoitia Hartree-Fock (HF), density functional theory (DFT) and their parameterized

  15. Sandia Research Featured on Journal of Physical Chemistry A Cover

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

    Featured on Journal of Physical Chemistry A Cover - 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

  16. Pentavalent Uranium Chemistry - Synthetic Pursuit Of A Rare Oxidation State

    SciTech Connect (OSTI)

    Graves, Christopher R; Kiplinger, Jaqueline L

    2009-01-01

    This feature article presents a comprehensive overview of pentavalent uranium systems in non-aqueous solution with a focus on the various synthetic avenues employed to access this unusual and very important oxidation state. Selected characterization data and theoretical aspects are also included. The purpose is to provide a perspective on this rapidly evolving field and identify new possibilities for future developments in pentavalent uranium chemistry.

  17. Analytical chemistry laboratory. Progress report for FY 1997

    SciTech Connect (OSTI)

    Green, D.W.; Boparai, A.S.; Bowers, D.L.

    1997-12-01

    The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1997 (October 1996 through September 1997). This annual progress report is the fourteenth in this series for the ACL, and it describes continuing effort on projects, work on new projects, and contributions of the ACL staff to various programs at ANL.

  18. Analytical Chemistry Laboratory Progress Report for FY 1994

    SciTech Connect (OSTI)

    Green, D.W.; Boparai, A.S.; Bowers, D.L.

    1994-12-01

    The purpose of this report is to summarize the activities of the Analytical Chemistry Laboratory (ACL) at Argonne National Laboratory (ANL) for Fiscal Year (FY) 1994 (October 1993 through September 1994). This annual report is the eleventh for the ACL and describes continuing effort on projects, work on new projects, and contributions of the ACL staff to various programs at ANL. The Analytical Chemistry Laboratory is a full-cost-recovery service center, with the primary mission of providing a broad range of analytical chemistry support services to the scientific and engineering programs at ANL. The ACL also has a research program in analytical chemistry, conducts instrumental and methods development, and provides analytical services for governmental, educational, and industrial organizations. The ACL handles a wide range of analytical problems. Some routine or standard analyses are done, but it is common for the Argonne programs to generate unique problems that require significant development of methods and adaption of techniques to obtain useful analytical data. The ACL has four technical groups -- Chemical Analysis, Instrumental Analysis, Organic Analysis, and Environmental Analysis -- which together include about 45 technical staff members. Talents and interests of staff members cross the group lines, as do many projects within the ACL. The Chemical Analysis Group uses wet- chemical and instrumental methods for elemental, compositional, and isotopic determinations in solid, liquid, and gaseous samples and provides specialized analytical services. Major instruments in this group include an ion chromatograph (IC), an inductively coupled plasma/atomic emission spectrometer (ICP/AES), spectrophotometers, mass spectrometers (including gas-analysis and thermal-ionization mass spectrometers), emission spectrographs, autotitrators, sulfur and carbon determinators, and a kinetic phosphorescence uranium analyzer.

  19. Screen Electrode Materials and Cell Chemistries | Department of Energy

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

    09 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. esp_24_lu.pdf (1.35 MB) More Documents & Publications Screen Electrode Materials & Cell Chemistries and Streamlining Optimization of Electrode Overcoming Processing Cost Barriers of High-Performance Lithium-Ion Battery Electrodes Overview of Applied Battery Research

  20. Biology Chemistry & Material Science Laboratory 1 | Sample Preparation

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

    Laboratories 1 Cynthia Patty | (650) 926-3925 Biology Chemistry & Material Science Laboratory 1 Inventory The BioChemMat Lab 1 at SSRL is dedicated to researcher experiments, including x-ray absorption and emission spectroscopies, macromolecular crystallography, x-ray scattering, and x-ray imaging. The labs are maintained for final-stage sample preparation and other relatively straight-forward laboratory manipulations. These include buffer preparations, solid sample grinding, solution

  1. Biology Chemistry & Material Science Laboratory 2 | Sample Preparation

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

    Laboratories 2 Cynthia Patty | (650) 926-3925 Biology Chemistry & Material Science Laboratory 2 Inventory The BioChemMat Lab 2 (BCM 2) at SSRL is dedicated to researcher experiments, including x-ray absorption and emission spectroscopies, macromolecular crystallography, x-ray scattering, and x-ray imaging. The labs are maintained for final-stage sample preparation and other relatively straight-forward laboratory manipulations. These include buffer preparations, solid sample grinding,

  2. Radiation chemistry in solvent etxraction: FY2011 research

    SciTech Connect (OSTI)

    Bruce J. Mincher; Stephen P. Mezyk; Leigh R. Martin

    2011-09-01

    This report summarizes work accomplished under the Fuel Cycle Research and Development (FCR&D) program in the area of radiation chemistry during FY 2011. The tasks assigned during FY 2011 included: (1) Continue measurements free radical reaction kinetics in the organic phase; (2) Continue development of an alpha-radiolysis program and compare alpha and gamma radiolysis for CMPO; (3) Initiate an effort to understand dose rate effects in radiation chemistry; and (4) Continued work to characterize TALSPEAK radiation chemistry, including the examination of metal complexed ligand kinetics. Progress made on each of these tasks is reported here. Briefly, the method developed to measure the kinetics of the reactions of the NO3 radical with solvent extraction ligands in organic solution during FY10 was extended here to a number of compounds to better understand the differences between radical reactions in the organic versus aqueous phases. The alpha-radiolysis program in FY11 included irradiations of CMPO solutions with 244Cm, 211At and the He ion beam, for comparison to gamma irradiations, and a comparison of the gamma irradiation results for CMPO at three different gamma dose rates. Finally, recent results for TALSPEAK radiolysis are reported, summarizing the latest in an effort to understand how metal complexation to ligands affects their reaction kinetics with free radicals.

  3. The 40th AAAS Gordon Conference on nuclear chemistry

    SciTech Connect (OSTI)

    Seaborg, G.T.

    1991-06-27

    I am pleased to speak at the Fortieth Gordon Conference on Nuclear Chemistry. I served as Chairman of the first Gordon Conference on Nuclear Chemistry held June 23--27, 1952, at New Hampton, New Hampshire. In my remarks, during which I shall quote from my journal, I shall describe some of the background leading up to the first Gordon Conference on Nuclear Chemistry and my attendance at the first seven Gordon Conferences during the period 1952 through 1958. I shall also quote my description of my appearance as the featured speaker at the Silver Anniversary of the Gordon Research Conferences on December 27, 1956 held at the Commodore Hotel in New York City. I shall begin with reference to my participation in the predecessor to the Gordon Conferences, the Gibson Island Research Conferences 45 years ago, on Thursday, June 20, 1946, as a speaker. This was 15 years after the start of these conferences in 1931. Neil Gordon played a leading role in these conferences, which were named (in 1948) in his honor -- the Gordon Research Conferences -- soon after they were moved to Colby Junior College, New London, New Hampshire in 1947. W. George Parks became Director in 1947, Alexander Cruickshank became Assistant Director in 1947 and Director in 1968.

  4. Nitrogen Oxides in the Nocturnal Boundary Layer: Chemistry of Nitrous Acid (HONO) and the Nitrate Radical (N03)

    SciTech Connect (OSTI)

    Jochen Stutz

    2005-05-24

    dependent. Measurements at one altitude, for example at the ground, where most air quality monitoring stations are located, are not representative for the rest of the NBL. Our model also revealed that radical chemistry is, in general, altitude dependent at night. We distinguish three regions: an unreactive, NO rich, ground layer; an upper, O3 and NO3 dominated layer, and a reactive mixing layer, where RO2 radicals are mixed from aloft with NO from the ground. In this reactive layer an active radical chemistry and elevated OH radical levels can be found. The downward transport of N2O5 and HO2NO2, followed by their thermal decay, was also identified as a radical source in this layer. Our observations also gave insight into the formation of HONO in the NBL. Based on our field experiments we were able to show that the NO2 to HONO conversion was relative humidity dependent. While this fact was well known, we found that it is most likely the uptake of HONO onto surfaces which is R.H. dependent, rather than the NO2 to HONO conversion. This finding led to the proposal of a new NO2 to HONO conversion mechanism, which is based on solid physical chemical principles. Noteworthy is also the observation of enhanced NO2 to HONO conversion during a dust storm event in Phoenix. The final activity in our project investigated the influence of the urban canopy, i.e. building walls and surfaces, on nocturnal chemistry. For the first time the surface area of a city was determined based on a Geographical Information System database of the city of Santa Monica. The surface to volume areas found in this study showed that, in the 2 lower part of the NBL, buildings provide a much larger surface area than the aerosol. In addition, buildings take up a considerable amount of the volume near the ground. The expansion of our model and sensitivity studies based on the Santa Monica data revealed that the surface area of buildings considerably influences HONO levels in urban areas. The volume reduction leads

  5. The adsorption and reaction of vinyl acetate on Au/Pd(100) alloy surfaces

    SciTech Connect (OSTI)

    Li, Zhenjun [Pacific Northwest National Laboratory (PNNL); Calaza, Florencia C [ORNL; Tysoe, Wilfred [University of Wisconsin, Milwaukee

    2012-01-01

    The surface chemistry of vinyl acetate monomer (VAM) is studied on Au/Pd(100) alloys as a function of alloy composition using temperature-programmed desorption and reflection adsorption infrared spectroscopy. VAM adsorbs weakly on isolated palladium sites on the alloy with a heat of adsorption of ~55 kJ/mol, with the plane of the VAM adsorbed close to parallel to the surface. The majority of the VAM adsorbed on isolated sites desorbs molecularly with only a small portion decomposing. At lower gold coverages (below ~0.5 ML of gold), where palladium palladium bridge sites are present, VAM binds to the surface in a distorted geometry via a rehybridized vinyl group. A larger proportion of this VAM decomposes and this reaction is initiated by C\\O bond scission in the VAM to form adsorbed acetate and vinyl species. The implication of this surface chemistry for VAM synthesis on Au/Pd(100) alloys is discussed.

  6. Control of in vivo microvessel ingrowth by modulation of biomaterial local architecture and chemistry

    SciTech Connect (OSTI)

    Sanders, Joan E.; Baker, Aaron B.; Golledge, Stephen

    2002-04-01

    We developed a method for controlling local architecture and chemistry simultaneously in biomaterial implants to control microvessel ingrowth in vivo. Porous polypropylene disks (5 mm in diameter and 40 um thick) were plasma-coated with a fluoropolymer and then laser-drilled with 50-*m-diameter holes through their thickness. We then oxidized the disks to create hydroxyl functionality on the exposed polypropylene (inside the holes). Acrylamide was grafted to the hydroxyl groups through polymerization in the presence of activating ceric ions. Staining with toluidine blue O demonstrated that grafting occurred only inside the holes. We used the Hoffman degradation reaction to convert the amide groups of acrylamide to amine groups, and then we used ethylene glycol diglycidyl ether to attach biomolecules of interest inside the holes: secreted protein acidic and rich in cysteine (SPARC) peptide Lys-Gly-His-Lys (KGHK; angiogenic), thrombospondin-2 (TSP; antiangiogenic), or albumin (rat; neutral). In vivo testing in a rat subcutaneous dorsum model for a 3-week interval demonstrated a greater vessel surface area (p = 0.032) and a greater number of vessels (p = 0.043) in tissue local to the holes with KGHKimmobilized disks than with TSP-immobilized disks. However, differences between KGHK-immobilized and albuminimmobilized disks were less significant (p = 0.120 and p = 0.289 for the vessel surface area and number of vessels, respectively). The developed methods have potential applications in biomaterial design applications for which selective neovascularization is desired.

  7. Laser-induced short time scale thermal chemistry of perfluoropolyether lubricant films

    SciTech Connect (OSTI)

    Heller, J.; Mate, C.J.; Poon, C.C.; Tam, A.C.

    1999-11-09

    The authors investigate the effect of heating a perfluoropolyether lubricant film in a localized area for relatively short time periods using laser irradiation versus conventional oven heating. These experiments help provide understanding on how flash temperatures generated at frictional contacts affect the thermal chemistry of lubricant films. In these experiments, a CO{sub 2} laser heats a 50 {micro}m wide area of a silicon wafer for time periods ranging from 0.1 to 60 s. The surface temperature within the heated area (up to 280 C in these experiments) is monitored with a second laser by measuring the change in reflectivity near the center of the heated area. A major difference observed for laser heating compared to oven heating is that the effective evaporation rate is orders of magnitude higher for laser heating. If the lubricant film is heated for sufficiently long enough time at high temperatures, the authors are able to observe thermal bonding of the lubricant via its alcohol end groups to the silicon oxide surface, followed by thermal decomposition of the lubricant molecules. After laser heating, the authors are able to observe the diffusion of lubricant back into the localized heated area using a combination of optical microscopy and imaging ellipsometry.

  8. Inorganic soil and groundwater chemistry near Paducah Gaseous Diffusion Plant, Paducah, Kentucky

    SciTech Connect (OSTI)

    Moore, G.K.

    1995-03-01

    Near-surface soils, boreholes, and sediments near the Paducah Gaseous Diffusion Plant (PGDP) were sampled in 1989-91 as were monitoring wells, TVA wells, and privately-owned wells. Most wells were sampled two or three times. The resulting chemical analyses have been published in previous reports and have been previously described (CH2M HILL 1991, 1992; Clausen et al. 1992). The two reports by CH2M HILL are controversial, however, because, the concentrations of some constituents were reported to exceed background levels or drinking water standards and because both on-site (within the perimeter fence at PGDP) and off-site pollution was reported to have occurred. The groundwater samples upon which these interpretations were based may not be representative, however. The CH2M HILL findings are discussed in the report. The purpose of this report is to characterize the inorganic chemistry of groundwater and soils near PGDP, using data from the CH2M HILL reports (1991, 1992), and to determine whether or not any contamination has occurred. The scope is limited to analysis and interpretation of data in the CH2M HILL reports because previous interpretations of these data may not be valid, because samples were collected in a relatively short period of time at several hundred locations, and because the chemical analyses are nearly complete. Recent water samples from the same wells were not considered because the characterization of inorganic chemistry for groundwater and soil requirements only one representative sample and an accurate analysis from each location.

  9. Critical review of mercury chemistry in flue gas.

    SciTech Connect (OSTI)

    Mendelsohn, M. H.; Livengood, C. D.

    2006-11-27

    Mercury (Hg) and its compounds have long been recognized as potentially hazardous to human health and the environment. Many man-made sources of mercury have been reduced in recent years through process changes and control measures. However, emissions of mercury from coal-fired power plants, while exceedingly dilute by the usual pollution standards, still constitute a major source when considered in the aggregate. Concerns over those emissions and the prospect of impending emissions regulations have led to a wide range of research projects dealing with the measurement and control of mercury in flue gas. This work has made considerable progress in improving the understanding of mercury emissions and their behavior, but inconsistencies and unexpected results have also shown that a better understanding of mercury chemistry is needed. To develop a more complete understanding of where additional research on mercury chemistry is needed, the U.S. Department of Energy (DOE) asked Argonne National Laboratory (Argonne) to conduct a critical review of the available information as reported in the technical literature. The objectives were to summarize the current state of the art of chemistry knowledge, identify significant knowledge gaps, and recommend future research to resolve those gaps. An initial evaluation of potential review topics indicated that the scope of the review would need to be limited and focused on the most important topics relative to mercury control. To aid in this process, Argonne developed a brief survey that was circulated to researchers in the field who could help identify and prioritize the many aspects of the problem. The results of the survey were then used to design and guide a highly focused literature search that identified key papers for analysis. Each paper was reviewed, summarized, and evaluated for the relevance and quality of the information presented. The results of that work provided the basis for conclusions regarding the state of knowledge

  10. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    SciTech Connect (OSTI)

    Wishart, J.F.

    2011-06-12

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of primary radiation chemistry, charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of reactions and product distributions. We study these issues by characterization of primary radiolysis products and measurements of their yields and reactivity, quantification of electron solvation dynamics and scavenging of electrons in different states of solvation. From this knowledge we wish to learn how to predict radiolytic mechanisms and control them or mitigate their effects on the properties of materials used in nuclear fuel processing, for example, and to apply IL radiation chemistry to answer questions about general chemical reactivity in ionic liquids that will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that the slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increase the importance of pre-solvated electron reactivity and consequently alter product distributions and subsequent chemistry. This difference from conventional solvents has profound effects on predicting and controlling radiolytic yields

  11. Probing battery chemistry with liquid cell electron energy loss spectroscopy

    SciTech Connect (OSTI)

    Unocic, Raymond R.; Baggetto, Loic; Veith, Gabriel M.; Unocic, Kinga A.; Sacci, Robert L.; Dudney, Nancy J.; More, Karren Leslie; Aguiar, Jeffery A.

    2015-09-15

    Electron energy loss spectroscopy (EELS) was used to determine the chemistry and oxidation state of LiMn2O4 and Li4Ti5O12 thin film battery electrodes in liquid cells for in situ scanning/transmission electron microscopy (S/TEM). Using the L2,3 white line intensity ratio method we determine the oxidation state of Mn and Ti in a liquid electrolyte solvent and discuss experimental parameters that influence measurement sensitivity.

  12. EXTENDED! Science on Saturday: Using Physics and Chemistry to Understand

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

    the Genome | Princeton Plasma Physics Lab March 19, 2016, 9:30am Science On Saturday PPPL, MBG Auditorium EXTENDED! Science on Saturday: Using Physics and Chemistry to Understand the Genome Professor Mary Jo Ondrechen Northeastern University Abstract: PDF icon 03 Ondrechen-1.pdf ***ATTENTION*** Join us as Dr. Ondrechen gives her talk at our final lecture of the series on March 19, 2016- same time, same place! Science_on_Saturday19Mar2016_MJOndrechen Contact Information Coordinator(s): Ms.

  13. The chemistry of TALSPEAK: A review of the science

    SciTech Connect (OSTI)

    Nash, Kenneth L.

    2014-11-13

    Here, the TALSPEAK Process (Trivalent Actinide Lanthanide Separation with Phosphorus-reagent Extraction from Aqueous Komplexes) was originally developed at Oak Ridge National Laboratory by B. Weaver and F.A. Kappelmann in the 1960s. It was envisioned initially as an alternative to the TRAMEX process (selective extraction of trivalent actinides by tertiary or quaternary amines over fission product lanthanides from concentrated LiCl solutions). TALSPEAK proposed the selective extraction of trivalent lanthanides away from the actinides, which are retained in the aqueous phase as aminopolycarboxylate complexes. After several decades of research and development, the conventional TALSPEAK process (based on di-(2-ethylhexyl) phosphoric acid (extractant) in 1,4-di-isopropylbenzene (diluent) and a concentrated lactate buffer containing diethylenetriamine-N,N,N',N",N"-pentaacetic acid (actinide-selective holdback reagent)) has become a widely recognized benchmark for advanced aqueous partitioning of the trivalent 4f/5f elements. TALSPEAK chemistry has also been utilized as an actinide-selective stripping agent (Reverse TALSPEAK) with some notable success. Under ideal conditions, conventional TALSPEAK separates Am3+ from Nd3+ (the usual limiting pair) with a single-stage separation factor of about 100; both lighter and heavier lanthanides are more completely separated from Am3+. Despite this apparent efficiency, TALSPEAK has not seen enthusiastic adoption for advanced partitioning of nuclear fuels at process scale for two principle reasons: 1) all adaptations of TALSPEAK chemistry to process scale applications require rigid pH control within a narrow range of pH, and 2) phase transfer kinetics are often slower than ideal. To compensate for these effects, high concentrations of the buffer (0.5-2 M H/Na lactate) are required. Acknowledgement of these complications in TALSPEAK process development has inspired significant research activities

  14. The chemistry of TALSPEAK: A review of the science

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

    Nash, Kenneth L.

    2014-11-13

    Here, the TALSPEAK Process (Trivalent Actinide Lanthanide Separation with Phosphorus-reagent Extraction from Aqueous Komplexes) was originally developed at Oak Ridge National Laboratory by B. Weaver and F.A. Kappelmann in the 1960s. It was envisioned initially as an alternative to the TRAMEX process (selective extraction of trivalent actinides by tertiary or quaternary amines over fission product lanthanides from concentrated LiCl solutions). TALSPEAK proposed the selective extraction of trivalent lanthanides away from the actinides, which are retained in the aqueous phase as aminopolycarboxylate complexes. After several decades of research and development, the conventional TALSPEAK process (based on di-(2-ethylhexyl) phosphoric acid (extractant) inmore » 1,4-di-isopropylbenzene (diluent) and a concentrated lactate buffer containing diethylenetriamine-N,N,N',N",N"-pentaacetic acid (actinide-selective holdback reagent)) has become a widely recognized benchmark for advanced aqueous partitioning of the trivalent 4f/5f elements. TALSPEAK chemistry has also been utilized as an actinide-selective stripping agent (Reverse TALSPEAK) with some notable success. Under ideal conditions, conventional TALSPEAK separates Am3+ from Nd3+ (the usual limiting pair) with a single-stage separation factor of about 100; both lighter and heavier lanthanides are more completely separated from Am3+. Despite this apparent efficiency, TALSPEAK has not seen enthusiastic adoption for advanced partitioning of nuclear fuels at process scale for two principle reasons: 1) all adaptations of TALSPEAK chemistry to process scale applications require rigid pH control within a narrow range of pH, and 2) phase transfer kinetics are often slower than ideal. To compensate for these effects, high concentrations of the buffer (0.5-2 M H/Na lactate) are required. Acknowledgement of these complications in TALSPEAK process development has inspired significant research activities dedicated to improving

  15. Computer-Aided Construction of Combustion Chemistry Models

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

    Constructing Accurate Combustion Chemistry Models: Butanols William H. Green & Michael Harper MIT Dept. of Chem. Eng. CEFRC Annual Meeting, Sept. 2010 The people who did this work: Dr. C. Franklin Goldsmith Greg Magoon Shamel Merchant Dr. Sumathy Raman Dr. Sandeep Sharma Prof. Kevin Van Geem Steven Pyl We are also grateful to: Joshua Allen Prof. Paul Barton Dr. Stephen Klippenstein Prof. Guy Marin Jeffrey Mo Dr. S-A Seyed-Reihani Dr. Richard West & MANY CEFRC MEMBERS One of Our Project's

  16. Fluorinated silica microchannel surfaces

    DOE Patents [OSTI]

    Kirby, Brian J.; Shepodd, Timothy Jon

    2005-03-15

    A method for surface modification of microchannels and capillaries. The method produces a chemically inert surface having a lowered surface free energy and improved frictional properties by attaching a fluorinated alkane group to the surface. The coating is produced by hydrolysis of a silane agent that is functionalized with either alkoxy or chloro ligands and an uncharged C.sub.3 -C.sub.10 fluorinated alkane chain. It has been found that the extent of surface coverage can be controlled by controlling the contact time from a minimum of about 2 minutes to a maximum of 120 minutes for complete surface coverage.

  17. Surface cleaning for enhanced adhesion to packaging surfaces: Effect of oxygen and ammonia plasma

    SciTech Connect (OSTI)

    Gaddam, Sneha; Dong, Bin; Driver, Marcus; Kelber, Jeffry; Kazi, Haseeb

    2015-03-15

    The effects of direct plasma chemistries on carbon removal from silicon nitride (SiN{sub x}) and oxynitride (SiO{sub x}N{sub y}) surfaces have been studied by in-situ x-ray photoelectron spectroscopy (XPS) and ex-situ contact angle measurements. The data indicate that O{sub 2} and NH{sub 3} capacitively coupled plasmas are effective at removing adventitious carbon from silicon nitride (SiN{sub x}) and Si oxynitride (SiO{sub x}N{sub y}) surfaces. O{sub 2} plasma treatment results in the formation of a silica overlayer. In contrast, the exposure to NH{sub 3} plasma results in negligible additional oxidation of the SiN{sub x} or SiO{sub x}N{sub y} surface. Ex-situ contact angle measurements show that SiN{sub x} and SiO{sub x}N{sub y} surfaces exposed to oxygen plasma are initially more hydrophilic than surfaces exposed to NH{sub 3} plasma, indicating that the O{sub 2} plasma-induced SiO{sub 2} overlayer is highly reactive toward ambient. At longer ambient exposures (?10 h), however, surfaces treated by either O{sub 2} or NH{sub 3} plasma exhibit similar steady state contact angles, correlated with rapid uptake of adventitious carbon, as determined by XPS. Surface passivation by exposure to molecular hydrogen prior to ambient exposure significantly retards the increase in contact angle upon exposure to ambient. The results suggest a practical route to enhancing the time available for effective bonding to surfaces in microelectronics packaging applications.

  18. Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques

    SciTech Connect (OSTI)

    Somorjai, G.A.; Frei, H.; Park, J.Y.

    2009-07-23

    The challenge of chemistry in the 21st century is to achieve 100% selectivity of the desired product molecule in multipath reactions ('green chemistry') and develop renewable energy based processes. Surface chemistry and catalysis play key roles in this enterprise. Development of in situ surface techniques such as high-pressure scanning tunneling microscopy, sum frequency generation (SFG) vibrational spectroscopy, time-resolved Fourier transform infrared methods, and ambient pressure X-ray photoelectron spectroscopy enabled the rapid advancement of three fields: nanocatalysts, biointerfaces, and renewable energy conversion chemistry. In materials nanoscience, synthetic methods have been developed to produce monodisperse metal and oxide nanoparticles (NPs) in the 0.8-10 nm range with controlled shape, oxidation states, and composition; these NPs can be used as selective catalysts since chemical selectivity appears to be dependent on all of these experimental parameters. New spectroscopic and microscopic techniques have been developed that operate under reaction conditions and reveal the dynamic change of molecular structure of catalysts and adsorbed molecules as the reactions proceed with changes in reaction intermediates, catalyst composition, and oxidation states. SFG vibrational spectroscopy detects amino acids, peptides, and proteins adsorbed at hydrophobic and hydrophilic interfaces and monitors the change of surface structure and interactions with coadsorbed water. Exothermic reactions and photons generate hot electrons in metal NPs that may be utilized in chemical energy conversion. The photosplitting of water and carbon dioxide, an important research direction in renewable energy conversion, is discussed.

  19. BETO Partners Win 20th Annual Presidential Green Chemistry Challenge Awards

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

    | Department of Energy Partners Win 20th Annual Presidential Green Chemistry Challenge Awards BETO Partners Win 20th Annual Presidential Green Chemistry Challenge Awards July 23, 2015 - 3:21pm Addthis Two of the six winners of the 20th Annual Presidential Green Chemistry Challenge Awards-LanzaTech and Algenol-have active projects with the U.S. Department of Energy's Bioenergy Technologies Office (BETO). The awards are sponsored by the Environmental Protection Agency's Office of Chemical

  20. Feb. 9 Event at Jefferson Lab Features Chemistry Demonstrations Set to Pop

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

    Music | Jefferson Lab 9 Event at Jefferson Lab Features Chemistry Demonstrations Set to Pop Music Feb. 9 Event at Jefferson Lab Features Chemistry Demonstrations Set to Pop Music NEWPORT NEWS, Va., Feb. 2, 2010 - Jefferson Lab's Feb. 9 Science Series event will feature members of the Tidewater Alliance of Chemistry Teachers (TACT) presenting 11 elaborate chemical demonstrations that have been choreographed and set to popular music. The program, titled A TACT-ful Chemical Musical, also

  1. Heavy Element Chemistry | U.S. DOE Office of Science (SC)

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

    Heavy Element Chemistry Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Reports and Activities Science Highlights Principal Investigators' Meetings BES Home Research Areas Heavy Element Chemistry Print Text Size: A A A FeedbackShare Page This activity supports basic research in the chemistry of the heavy elements, focused on the actinides, but also includes the transactinide

  2. An Adaptive Multi-Grid Chemistry (AMC) Model for Efficient Simulation of

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

    HCCI and DI Engine Combustion | Department of Energy An Adaptive Multi-Grid Chemistry (AMC) Model for Efficient Simulation of HCCI and DI Engine Combustion An Adaptive Multi-Grid Chemistry (AMC) Model for Efficient Simulation of HCCI and DI Engine Combustion An adaptive multi-grid technique was used to group thermodynamically similar cells in order to reduce the calling frequency to the chemistry solver. deer08_shi.pdf (189.13 KB) More Documents & Publications Homogeneous Charge

  3. Prof. Robinson named as an emerging top scientist in Materials Chemistry >

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

    Archived News Stories > The Energy Materials Center at Cornell Prof. Robinson named as an emerging top scientist in Materials Chemistry April 23rd, 2014 › MSE Professor and emc2 faculty member, Richard Robinson, has been selected by the Editorial and International Editorial Advisory Boards of the Journal of Materials Chemistry A as one of the emerging top scientists at the early stages of their careers in Materials Chemistry. His Highlight paper on Chemical Transformations of

  4. Computational and Theoretical Chemistry | U.S. DOE Office of Science (SC)

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

    Computational and Theoretical Chemistry Chemical Sciences, Geosciences, & Biosciences (CSGB) Division CSGB Home About Research Areas Energy Frontier Research Centers (EFRCs) DOE Energy Innovation Hubs Reports and Activities Science Highlights Principal Investigators' Meetings BES Home Research Areas Computational and Theoretical Chemistry Print Text Size: A A A FeedbackShare Page Research in Computational and Theoretical Chemistry emphasizes integration and development of new and existing

  5. Molecular beam surface analysis. 1993 Summary report

    SciTech Connect (OSTI)

    Appelhans, A.D.; Ingram, J.C.; Groenewold, G.S.; Dahl, D.A.; Delmore, J.E.

    1993-09-01

    The Molecular Beam Surface Analysis (MBSA) program is developing both laboratory-based and potentially field-portable chemical analyses systems taking advantage of new surface analysis technology developed at the Idaho National Engineering Laboratory (INEL). The objective is to develop the means to rapidly detect and identify, with high specificity and high sensitivity, nonvolatile and low volatile organics found in Chemical Weapons (CW) and High Explosives (HE) feedstocks, agents, and decomposition products on surfaces of plants, rocks, paint chips, filters, smears of buildings, vehicles, equipment, etc.. Ideally, the method would involve no sample preparation and no waste generation, and would have the potential for being implemented as a field-portable instrument. In contrast to existing analytical methods that rely on sample volatility, MBSA is optimized for nonvolatile and low volatile compounds. This makes it amenable for rapidly screening field samples for CW agent decomposition products and feedstock chemicals and perhaps actual agents. In its final configuration (benchtop size) it could be operated in a non-laboratory environment (such as an office building) requiring no sample preparation chemistry or chemical supplies. It could also be included in a mobile laboratory used in on-site, ore remote site cooperative surveys, or in a standard laboratory, where it would provide fast screening of samples at minimal cost.

  6. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

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

    Peng, Z.; Day, D. A.; Ortega, A. M.; Palm, B. B.; Hu, W. W.; Stark, H.; Li, R.; Tsigaridis, K.; Brune, W. H.; Jimenez, J. L.

    2015-09-01

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via boxmoremodeling. The relative importance of non-OH species is less sensitive to UV light intensity than to relative humidity (RH) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportional to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. Under "pathological OFR conditions" of low RH and/or high OHRext, the importance of non-OH reactants is enhanced because OH is suppressed. Some biogenics can have substantial destructions by O3, and photolysis at non-tropospheric wavelengths (185 and 254 nm) may also play a significant role in the degradation of some aromatics under pathological conditions. Working under low O2 with the OFR185 mode allows OH to completely dominate over O3 reactions even for the biogenic species most reactive with O3. Non-tropospheric VOC photolysis may have been a problem in some laboratory and source studies, but can be avoided or lessened in future studies by diluting source emissions and working at lower precursor concentrations in lab studies

  7. ARM - Measurement - Surface condition

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

    condition ARM Data Discovery Browse Data Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send Measurement : Surface condition State of the surface, including vegetation, land use, surface type, roughness, and such; often provided in model output. Categories Surface Properties Instruments The above measurement is considered scientifically relevant for the following instruments. Refer to the datastream (netcdf) file headers of each instrument for a list

  8. Visualizing Chemistry: The Progess and Promise of Advanced Chemical Imaging

    SciTech Connect (OSTI)

    Committee on Revealing Chemistry Through Advanced Chemical Imaging

    2006-09-01

    The field of chemical imaging can provide detailed structural, functional, and applicable information about chemistry and chemical engineering phenomena that have enormous impacts on medicine, materials, and technology. In recognizing the potential for more research development in the field of chemical imaging, the National Academies was asked by the National Science Foundation, Department of Energy, U.S. Army, and National Cancer Institute to complete a study that would review the current state of molecular imaging technology, point to promising future developments and their applications, and suggest a research and educational agenda to enable breakthrough improvements in the ability to image molecular processes simultaneously in multiple physical dimensions as well as time. The study resulted in a consensus report that provides guidance for a focused research and development program in chemical imaging and identifies research needs and possible applications of imaging technologies that can provide the breakthrough knowledge in chemistry, materials science, biology, and engineering for which we should strive. Public release of this report is expected in early October.

  9. Radiation chemistry of alternative fuel oxygenates -- Substituted ethers

    SciTech Connect (OSTI)

    Mezyk, S. P.; Cooper, W. J.; Bartels, D. M.; Tobien, T.; O'Shea, K. E.

    1999-11-15

    The electron beam process, an advanced oxidation and reduction technology, is based in the field of radiation chemistry. Fundamental to the development of treatment processes is an understanding of the underlying chemistry. The authors have previously evaluated the bimolecular rate constants for the reactions of methyl tert-butyl ether (MTBE) and with this study have extended their studies to include ethyl tert-butyl ether (ETBE), di-isopropyl ether (DIPE) and tert-amyl methyl ether (TAME) with the hydroxyl radical, hydrogen atom and solvated electron using pulse radiolysis. For all of the oxygenates the reaction with the hydroxyl radical appears to be of primary interest in the destruction of the compounds in water. The rates with the solvated electron are limiting values as the rates appear to be relatively low. The hydrogen atom rate constants are relatively low, coupled with the low yield in radiolysis, they concluded that these are of little significance in the destruction of the alternative fuel oxygenates (and MTBE).

  10. Description and Evaluation of Tropospheric Chemistry and Aerosols in the Community Earth System Model (CESM1.2)

    SciTech Connect (OSTI)

    Tilmes, S.; Lamarque, J.-F.; Emmons, L.; Kinnison, Douglas E.; Ma, Po-Lun; Liu, Xiaohong; Ghan, Steven J.; Bardeen, C.; Arnold, S.; Deeter, M.; Vitt, Francis; Ryerson, T. B.; Elkins, J. W.; Moore, F.; Spackman, R.; Martin, M. V.

    2015-01-01

    The Community Atmosphere Model (CAM), version 5, is now coupled to extensive tropospheric and stratospheric chemistry, called CAM5-chem, and is available in addition to CAM4-chem in the Community Earth System Model (CESM) version 1.2. Both configurations are well suited as tools for atmospheric-chemistry modeling studies in the troposphere and lower stratosphere, whether with internally derived free running (FR) meteorology, or specified dynamics (SD). The main focus of this paper is to compare the performance of these configurations against observations from surface, aircraft, and satellite, as well as understand the origin of the identified differences. We particularly focus on comparing present-day methane lifetime estimates within the different model configurations, which range between 7.8 years in the SD configuration of CAM5-chem and 8.8 years in the FR configuration of CAM4-chem. We find that tropospheric surface area density is an important factor in controlling the burden of the hydroxyl radical (OH), which causes differences in tropical methane lifetime of about half a year between CAM4-chem and CAM5-chem. In addition, different distributions of nitrogen oxides (NOx) produced from lightning production explain about half of the difference between SD and FR model versions in both CAM4-chem and CAM5-chem. Remaining differences in the tropical OH burden are due to enhanced tropical ozone burden in SD configurations compared to the FR versions, which are not only caused by differences in chemical production or loss, but also by transport and mixing. For future studies, we recommend the use of CAM5-chem, due to improved aerosol description and inclusion of aerosol-cloud interactions. However, smaller tropospheric surface area density in the current version of CAM5-chem compared to CAM4-chem results in larger oxidizing capacity in the troposphere and therefore a shorter methane lifetime.

  11. Description and Evaluation of Tropospheric Chemistry and Aerosols in the Community Earth System Model (CESM1.2)

    SciTech Connect (OSTI)

    Tilmes, S.; Lamarque, J. -F.; Emmons, L.; Kinnison, Douglas E.; Ma, Po-Lun; Liu, Xiaohong; Ghan, Steven J.; Bardeen, C.; Arnold, S.; Deeter, M.; Vitt, Francis; Ryerson, T. B.; Elkins, J. W.; Moore, F.; Spackman, R.; Martin, M. V.

    2015-05-13

    The Community Atmosphere Model (CAM), version 5, is now coupled to extensive tropospheric and stratospheric chemistry, called CAM5-chem, and is available in addition to CAM4-chem in the Community Earth System Model (CESM) version 1.2. Both configurations are well suited as tools for atmospheric-chemistry modeling studies in the troposphere and lower stratosphere, whether with internally derived “free running” (FR) meteorology, or “specified dynamics” (SD). The main focus of this paper is to compare the performance of these configurations against observations from surface, aircraft, and satellite, as well as understand the origin of the identified differences. We particularly focus on comparing present-day methane lifetime estimates within the different model configurations, which range between 7.8 years in the SD configuration of CAM5-chem and 8.8 years in the FR configuration of CAM4-chem. We find that tropospheric surface area density is an important factor in controlling the burden of the hydroxyl radical (OH), which causes differences in tropical methane lifetime of about half a year between CAM4-chem and CAM5-chem. In addition, different distributions of nitrogen oxides (NOx) produced from lightning production explain about half of the difference between SD and FR model versions in both CAM4-chem and CAM5-chem. Remaining differences in the tropical OH burden are due to enhanced tropical ozone burden in SD configurations compared to the FR versions, which are not only caused by differences in chemical production or loss, but also by transport and mixing. For future studies, we recommend the use of CAM5-chem, due to improved aerosol description and inclusion of aerosol-cloud interactions. However, smaller tropospheric surface area density in the current version of CAM5-chem compared to CAM4-chem results in larger oxidizing capacity in the troposphere and therefore a shorter methane lifetime.

  12. Description and Evaluation of Tropospheric Chemistry and Aerosols in the Community Earth System Model (CESM1.2)

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

    Tilmes, S.; Lamarque, J. -F.; Emmons, L.; Kinnison, Douglas E.; Ma, Po-Lun; Liu, Xiaohong; Ghan, Steven J.; Bardeen, C.; Arnold, S.; Deeter, M.; et al

    2015-05-13

    The Community Atmosphere Model (CAM), version 5, is now coupled to extensive tropospheric and stratospheric chemistry, called CAM5-chem, and is available in addition to CAM4-chem in the Community Earth System Model (CESM) version 1.2. Both configurations are well suited as tools for atmospheric-chemistry modeling studies in the troposphere and lower stratosphere, whether with internally derived “free running” (FR) meteorology, or “specified dynamics” (SD). The main focus of this paper is to compare the performance of these configurations against observations from surface, aircraft, and satellite, as well as understand the origin of the identified differences. We particularly focus on comparing present-daymore » methane lifetime estimates within the different model configurations, which range between 7.8 years in the SD configuration of CAM5-chem and 8.8 years in the FR configuration of CAM4-chem. We find that tropospheric surface area density is an important factor in controlling the burden of the hydroxyl radical (OH), which causes differences in tropical methane lifetime of about half a year between CAM4-chem and CAM5-chem. In addition, different distributions of nitrogen oxides (NOx) produced from lightning production explain about half of the difference between SD and FR model versions in both CAM4-chem and CAM5-chem. Remaining differences in the tropical OH burden are due to enhanced tropical ozone burden in SD configurations compared to the FR versions, which are not only caused by differences in chemical production or loss, but also by transport and mixing. For future studies, we recommend the use of CAM5-chem, due to improved aerosol description and inclusion of aerosol-cloud interactions. However, smaller tropospheric surface area density in the current version of CAM5-chem compared to CAM4-chem results in larger oxidizing capacity in the troposphere and therefore a shorter methane lifetime.« less

  13. EA-1404: Actinide Chemistry and Repository Science Laboratory, Carlsbad, New Mexico

    Office of Energy Efficiency and Renewable Energy (EERE)

    This EA evaluates the environmental impacts for the proposal to construct and operate an Actinide Chemistry and Repository Science Laboratory to support chemical research activities related to the...

  14. Chemistry {ampersand} Materials Science progress report summary of selected research and development topics, FY97

    SciTech Connect (OSTI)

    Newkirk, L.

    1997-12-01

    This report contains summaries of research performed in the Chemistry and Materials Science division. Topics include Metals and Ceramics, High Explosives, Organic Synthesis, Instrument Development, and other topics.

  15. Soft chemistry synthesis of high-crystalline orthogermanate CeGeO...

    Office of Scientific and Technical Information (OSTI)

    130 Meilong Road, Shanghai 200237 (China) Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and ...

  16. Using Heat and Chemistry to Make Products, Fuels, and Power: Thermochemical Conversion

    SciTech Connect (OSTI)

    2010-09-01

    Information about the Biomass Program's collaborative projects exploring thermochemical conversion processes that use heat and chemistry to convert biomass into a liquid or gaseous intermediate.

  17. Nitrogen Oxides as a Chemistry Trap in Detonating Oxygen-Rich...

    Office of Scientific and Technical Information (OSTI)

    PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Word Cloud More Like This Full Text preview image File size NAView Full ...

  18. Isotope and Nuclear Chemistry Division annual report FY 1986, October 1985-September 1986

    SciTech Connect (OSTI)

    Heiken, J.H.

    1987-06-01

    This report describes progress in the major research and development programs carried out in FY 1986 by the Isotope and Nuclear Chemistry Division. The report includes articles on radiochemical diagnostics and weapons tests; weapons radiochemical diagnostics research and development; other unclassified weapons research; stable and radioactive isotope production and separation; chemical biology and nuclear medicine; element and isotope transport and fixation; actinide and transition metal chemistry; structural chemistry, spectroscopy, and applications; nuclear structure and reactions; irradiation facilities; advanced concepts and technology; and atmospheric chemistry.

  19. Surface cleanliness measurement procedure

    DOE Patents [OSTI]

    Schroder, Mark Stewart; Woodmansee, Donald Ernest; Beadie, Douglas Frank

    2002-01-01

    A procedure and tools for quantifying surface cleanliness are described. Cleanliness of a target surface is quantified by wiping a prescribed area of the surface with a flexible, bright white cloth swatch, preferably mounted on a special tool. The cloth picks up a substantial amount of any particulate surface contamination. The amount of contamination is determined by measuring the reflectivity loss of the cloth before and after wiping on the contaminated system and comparing that loss to a previous calibration with similar contamination. In the alternative, a visual comparison of the contaminated cloth to a contamination key provides an indication of the surface cleanliness.

  20. Lithium Wall Conditioning And Surface Dust Detection On NSTX

    SciTech Connect (OSTI)

    Skinner, C H; Bell, M G; Friesen, F.Q.L.; Heim, B; Jaworski, M A; Kugel, H; Maingi, R; Rais, B

    2011-05-23

    Lithium evaporation onto NSTX plasma facing components (PFC) has resulted in improved energy confinement, and reductions in the number and amplitude of edge-localized modes (ELMs) up to the point of complete ELM suppression. The associated PFC surface chemistry has been investigated with a novel plasma material interface probe connected to an in-vacuo surface analysis station. Analysis has demonstrated that binding of D atoms to the polycrystalline graphite material of the PFCs is fundamentally changed by lithium - in particular deuterium atoms become weakly bonded near lithium atoms themselves bound to either oxygen or the carbon from the underlying material. Surface dust inside NSTX has been detected in real-time using a highly sensitive electrostatic dust detector. In a separate experiment, electrostatic removal of dust via three concentric spiral-shaped electrodes covered by a dielectric and driven by a high voltage 3-phase waveform was evaluated for potential application to fusion reactors