National Library of Energy BETA

Sample records for 74-83-9 methyl bromide

  1. A CHRONIC INHALATION STUDY OF METHYL BROMIDE TOXICITY IN B6C3F1 MICE. (FINAL REPORT TO THE NATIONAL TOXICOLOGY PROGRAM)

    SciTech Connect (OSTI)

    HABER, S.B.

    1987-06-26

    This report provides a detailed account of a two year chronic inhalation study of methyl bromide toxicity in B6C3Fl mice conducted for the National Toxicology Program. Mice were randomized into three dose groups (10, 33 and 100 ppm methyl bromide) and one control group (0 ppm) per sex and exposed 5 days/week, 6 hours/day, for a total of 103 weeks. Endpoints included body weight; clinical signs and mortality, and at 6, 15 and 24 months of exposure, animals were sacrificed for organ weights, hematology and histopathology. In addition, a subgroup of animals in each dosage group was monitored for neurobehavioral and neuropathological changes. After only 20 weeks of exposure, 48% of the males and 12% of the females in the 100 ppm group had died. Exposures were terminated in that group and the surviving mice were observed for the duration of the study. Exposure of B6C3Fl mice to methyl bromide, even for only 20 weeks, produced significant changes in growth rate, mortality, organ weights and neurobehavioral functioning. These changes occurred in both males and females, but were more pronounced in males.

  2. Aqueous Zinc Bromide Waste Solidification

    SciTech Connect (OSTI)

    Langton, C.A.

    2002-07-23

    The goal of this study was to select one or more commercially available aqueous sorbents to solidify the zinc bromide solution stored in C-Area, identify the polymer to zinc bromide solution ratio (waste loading) for the selected sorbents, and identify processing issues that require further testing in pilot-scale testing.

  3. Laser Raman spectroscopy study of the zinc and bromide ion complex equilibrium in zinc/bromine battery electrolytes. [2M ZnBr/sub 2/ and 1M KBr solution

    SciTech Connect (OSTI)

    Grimes, P.G.; Larrabee, J.A.

    1985-01-01

    Laser Raman spectroscopy was used to study the zinc and bromide ion complex equilibrium in zinc bromine battery model electrolytes. Solutions of zinc bromide with added KBr, HBr and N-methyl, N-ethyl morpholinium (MEM) bromide were examined and compared. Solutions studied ranged from 1 to 3 molar in zinc and from 2.5 to 8 molar in bromide. A typical Raman spectrum of a zinc bromide solution is shown in Figure 1. Each of the zinc species is identified, Zn/sup + +/ (aq), ZnBr/sup +/, ZnBr/sub 2/ (aq), ZnBr/sub 3//sup -/ and ZnBr/sub 4//sup 2 -/. By the use of peak heights or deconvolution/integration along with published Raman cross sections, the amount of each zinc species could be quantitatively determined. The addition of bromide ions to the zinc bromide solutions will shift the equilibrium toward higher bromide complexes. The added cations will influence the shifts. It has been noted that the conductivity of the electrolyte decreases when the quaternary ammonium ions are present compared to cations such as potassium or hydrogen. Significantly more free zinc is present in zinc bromide solutions with added KBr than with either MEMBr or HBr. Shifts are also noted with the other zinc ion containing species. It appears that the quaternary ammonium ions and possibly the pH could have a stabilizing effect on zinc bromide complex ion formation. 2 figs.

  4. Zinc bromide battery development. Final report

    SciTech Connect (OSTI)

    Leo, A.

    1986-01-01

    Earlier EPRI work demonstrated the potential of zinc bromide batteries to provide long-life, low-cost energy storage for utilities. The latest developments, summarized in this report, include improvements in electrode, separator, and other components, as well as successful testing of cell stacks.

  5. Zinc Bromide Waste Solution Treatment Options

    SciTech Connect (OSTI)

    Langston, C.A.

    2001-01-16

    The objective of this effort was to identify treatment options for 20,000 gallons of low-level radioactively contaminated zinc bromide solution currently stored in C-Area. These options will be relevant when the solutions are declared waste.

  6. Europium-doped barium bromide iodide

    SciTech Connect (OSTI)

    Gundiah, Gautam; Hanrahan, Stephen M.; Hollander, Fredrick J.; Bourret-Courchesne, Edith D.

    2009-10-21

    Single crystals of Ba0.96Eu0.04BrI (barium europium bromide iodide) were grown by the Bridgman technique. The title compound adopts the ordered PbCl2 structure [Braekken (1932). Z. Kristallogr. 83, 222-282]. All atoms occupy the fourfold special positions (4c, site symmetry m) of the space group Pnma with a statistical distribution of Ba and Eu. They lie on the mirror planes, perpendicular to the b axis at y = +-0.25. Each cation is coordinated by nine anions in a tricapped trigonal prismatic arrangement.

  7. Ion flotation of zinc using ethylhexadecyldimethylammonium bromide

    SciTech Connect (OSTI)

    McDonald, C.W.; Ogunkeye, O.A.

    1981-01-01

    Zinc ions react with the surfactant ethylhexadecyldimethylammonium bromide (EHDABr) to form a surface active sublate which can be removed from aqueous chloride solutions by ion flotation. A typical ion flotation procedure involves passing air through a 235-ml solution containing 5 ppM Zn/sup 2 +/, 2.0 M HCl, and 2.5 x 10/sup -3/ M EHDABr at a flow rate of 40 ml/min for 150 min. The procedure is simple and rapid. Cadmium, copper, lead, and nickel ions cause reductions of zinc flotation efficiencies of less than 2.5% under the experimental conditions. 5 tables.

  8. WATER-LITHIUM BROMIDE DOUBLE-EFFECT ABSORPTION COOLING ANALYSIS

    Office of Scientific and Technical Information (OSTI)

    ... . . . . . . . . . . . . . 83 Appendix B: HEAT TRANSFER COEFFICIENTS FOR WATER-LITHIUM BROMIDE ... 1979. ASHRAE, ASHRAE Handbook of Fundamentals, American Society of Heating, R e f ...

  9. Single ion dynamics in molten sodium bromide

    SciTech Connect (OSTI)

    Alcaraz, O.; Trullas, J.; Demmel, F.

    2014-12-28

    We present a study on the single ion dynamics in the molten alkali halide NaBr. Quasielastic neutron scattering was employed to extract the self-diffusion coefficient of the sodium ions at three temperatures. Molecular dynamics simulations using rigid and polarizable ion models have been performed in parallel to extract the sodium and bromide single dynamics and ionic conductivities. Two methods have been employed to derive the ion diffusion, calculating the mean squared displacements and the velocity autocorrelation functions, as well as analysing the increase of the line widths of the self-dynamic structure factors. The sodium diffusion coefficients show a remarkable good agreement between experiment and simulation utilising the polarisable potential.

  10. Lithium bromide chiller technology in gas processing

    SciTech Connect (OSTI)

    Huey, M.A.; Leppin, D.

    1995-12-31

    Lithium Bromide (LiBr) Absorption Chillers have been in use for more than half a century, mainly in the commercial air conditioning industry. The Gas Research Institute and EnMark Natural Gas Company co-funded a field test to determine the viability of this commercial air conditioning technology in the gas industry. In 1991, a 10 MMCFC natural gas conditioning plant was constructed in Sherman, Texas. The plant was designed to use a standard, off-the-shelf chiller from Trane with a modified control scheme to maintain tight operating temperature parameters. The main objective was to obtain a 40 F dewpoint natural gas stream to meet pipeline sales specifications. Various testing performed over the past three years has proven that the chiller can be operated economically and on a continuous basis in an oilfield environment with minimal operation and maintenance costs. This paper will discuss how a LiBr absorption chiller operates, how the conditioning plant performed during testing, and what potential applications are available for LiBr chiller technology.

  11. Menu Driven Program Determining Properties of Aqueous Lithium Bromide Solutions

    Energy Science and Technology Software Center (OSTI)

    1992-12-09

    LIMENU is a menu driven program written to compute seven physical properties of a lithium bromide-water solution and three physical properties of water, and to display two plots.

  12. Photocathode Device Using Diamondoid and Cesium Bromide Films...

    Office of Scientific and Technical Information (OSTI)

    Title: Photocathode Device Using Diamondoid and Cesium Bromide Films Authors: Clay, William A.:a Juan R.Maldonado ; Pianetta, Piero ; Dahl, Jeremy E.P. ; Carlson, Robert M.K. ; ...

  13. Zinc Bromide Combustion: Implications for the Consolidated Incinerator Facility

    SciTech Connect (OSTI)

    Oji, L.N.

    1998-12-16

    In the nuclear industry, zinc bromide (ZnBr2) is used for radiation shielding. At Savannah River Site (SRS) zinc bromide solution, in appropriate configurations and housings, was used mainly for shielding in viewing windows in nuclear reactor and separation areas. Waste stream feeds that will be incinerated at the CIF will occasionally include zinc bromide solution/gel matrices.The CIF air pollution systems control uses a water-quench and steam atomizer scrubber that collects salts, ash and trace metals in the liquid phase. Water is re-circulated in the quench unit until a predetermined amount of suspended solids or dissolved salts are present. After reaching the threshold limit, "dirty liquid", also called "blowdown", is pumped to a storage tank in preparation for treatment and disposal. The air pollution control system is coupled to a HEPA pre-filter/filter unit, which removes particulate matter from the flue gas stream (1).The objective of this report is to review existing literature data on the stability of zinc bromide (ZnBr2) at CIF operating temperatures (>870 degrees C (1600 degrees F) and determine what the combustion products are in the presence of excess air. The partitioning of the combustion products among the quencher/scrubber solution, bottom ash and stack will also be evaluated. In this report, side reactions between zinc bromide and its combustion products with fuel oil were not taken into consideration.

  14. Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption...

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

    Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption for CHP Applications, April 2005 Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption for CHP...

  15. Aluminum electroplating on steel from a fused bromide electrolyte

    SciTech Connect (OSTI)

    Prabhat K. Tripathy; Laura A. Wurth; Eric J. Dufek; Toni Y. Gutknecht; Natalie J. Gese; Paula Hahn; Steven M. Frank; Guy L. Frederickson; J. Stephen Herring

    2014-08-01

    A quaternary bromide bath (LiBrKBrCsBrAlBr3) was used to electro-coat aluminum on steel substrates. The electrolytewas prepared by the addition of AlBr3 into the eutectic LiBrKBrCsBr melt. A smooth, thick, adherent and shiny aluminum coating could be obtained with 80 wt.% AlBr3 in the ternary melt. The SEM photographs of the coated surfaces suggest the formation of thick and dense coatings with good aluminum coverage. Both salt immersion and open circuit potential measurement suggested that the coatings did display a good corrosionresistance behavior. Annealing of the coated surfaces, prior to corrosion tests, suggested the robustness of the metallic aluminum coating in preventing the corrosion of the steel surfaces. Studies also indicated that the quaternary bromide plating bath can potentially provide a better aluminumcoating on both ferrous and non-ferrous metals, including complex surfaces/geometries.

  16. Aluminium Electroplating on Steel from a Fused Bromide Electrolyte

    SciTech Connect (OSTI)

    Prabhat Tripathy; Laura Wurth; Eric Dufek; Toni Y. Gutknecht; Natalie Gese; Paula Hahn; Steven Frank; Guy Fredrickson; J Stephen Herring

    2014-08-01

    A quaternary bromide bath (LiBr-KBr-CsBr-AlBr3) was used to electro-coat aluminium on steel substrates. The electrolyte was prepared by the addition of AlBr3 into the eutectic LiBr-KBr-CsBr melt. A smooth, thick, adherent and shiny aluminium coating could be obtained with 80 wt.% AlBr3 in the ternary melt. The SEM photographs of the coated surfaces suggest the formation of thick and dense coatings with good aluminium coverage. Both salt immersion and open circuit potential measurement suggest that the coatings did display good corrosion-resistance behavior. Annealing of the coated surfaces, prior to corrosion tests, suggested the robustness of the metallic aluminium coating in preventing the corrosion of the steel surfaces. Studies also indicated that the quaternary bromide plating bath can potentially provide a better aluminium coating on both ferrous and non-ferrous metals, including complex surfaces/geometries.

  17. Lithium bromide absorption chiller passes gas conditioning field test

    SciTech Connect (OSTI)

    Lane, M.J.; Huey, M.A.

    1995-07-31

    A lithium bromide absorption chiller has been successfully used to provide refrigeration for field conditioning of natural gas. The intent of the study was to identify a process that could provide a moderate level of refrigeration necessary to meet the quality restrictions required by natural-gas transmission companies, minimize the initial investment risk, and reduce operating expenses. The technology in the test proved comparatively less expensive to operate than a propane refrigeration plant. Volatile product prices and changes in natural-gas transmission requirements have created the need for an alternative to conventional methods of natural-gas processing. The paper describes the problems with the accumulation of condensed liquids in pipelines, gas conditioning, the lithium bromide absorption cycle, economics, performance, and operating and maintenance costs.

  18. Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption for CHP

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

    Applications, April 2005 | Department of Energy Developing Air-Cooled Lithium Bromide (LiBr) Absorption for CHP Applications, April 2005 Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption for CHP Applications, April 2005 The objective of this paper is to summarize the development status of air-cooled lithium bromide (LiBr)-water absorption chillers to guide future efforts to develop chillers for combined heat and power (CHP) applications in light-commercial buildings. The key

  19. Evaluation of Alkali Bromide Salts for Potential Pyrochemical Applications

    SciTech Connect (OSTI)

    Prabhat K. Tripathy; Steven D. Herrmann; Guy L. Fredrickson; Tedd E. Lister; Toni Y. Gutknecht

    2013-10-01

    Transient techniques were employed to study the electrochemical behavior, reduction mechanism and transport properties of REBr3 (RE - La, Nd and Gd) in pure LiBr, LiBr-KBr (eutectic) and LiBr-KBr-CsBr (eutectic) melts. Gd(III) showed a reversible single step soluble-insoluble exchange phenomenon in LiBr melt at 973K. Although La (III), Nd(III) and Gd(III) ions showed reversible behavior in eutectic LiBr-KBr melts, these ions showed a combination of temperature dependent reversible and pseudo-reversible behavior. While both La(III) and Gd(III) showed one step reduction, the reduction of Nd(III) was observed to be a two step process. La metal could be electrodeposited from the ternary electrolyte at a temperature of 673K. Various electrochemical measurements suggest that both binary and ternary bromide melts can potentially be used to electrodeposit high purity RE metals at comparatively lower operating temperatures.

  20. Chloride, bromide and iodide scintillators with europium doping

    DOE Patents [OSTI]

    Zhuravleva, Mariya; Yang, Kan

    2014-08-26

    A halide scintillator material is disclosed where the halide may comprise chloride, bromide or iodide. The material is single-crystalline and has a composition of the general formula ABX.sub.3 where A is an alkali, B is an alkali earth and X is a halide which general composition was investigated. In particular, crystals of the formula ACa.sub.1-yEu.sub.yI.sub.3 where A=K, Rb and Cs were formed as well as crystals of the formula CsA.sub.1-yEu.sub.yX.sub.3 (where A=Ca, Sr, Ba, or a combination thereof and X=Cl, Br or I or a combination thereof) with divalent Europium doping where 0.ltoreq.y.ltoreq.1, and more particularly Eu doping has been studied at one to ten mol %. The disclosed scintillator materials are suitable for making scintillation detectors used in applications such as medical imaging and homeland security.

  1. Assessing Lanthanum-Bromide Detectors for Safeguards Applications

    SciTech Connect (OSTI)

    Gariazzo, Claudio Andres; Saavedra, Steven F; Smith, Steven E; Solodov, Alexander A

    2008-01-01

    Major detector technologies currently being used for gamma-ray spectroscopy in safeguards applications include systems based on sodium iodide (NaI), cadmium-zinc-telluride (CZT), cadmium-telluride (CdTe), and high-purity germanium (HPGe) crystals. Recently, a new scintillation detector based on a lanthanum bromide (LaBr3) crystal has become commercially available. The declared benefits of this new detector technology include higher resolution and improved efficiency compared with similarly configured NaI-based systems. Both detector systems offer the advantage of room-temperature operation. This paper describes the results of a study assessing the safeguards applicability and advantages for isotopic and quantitative analyses of uranium using the LaBr3-based detector, as well as an investigation into the general operating characteristics of the LaBr3-based detector. The results are compared with those from a widely used NaI-based detector system (Canberra's Inspector-1000 multichannel analyzer) operated under similar environmental conditions and hardware configuration, using commercially available software packages (NaIGEM and Genie-2000).

  2. Stabilized thallium bromide radiation detectors and methods of making the same

    DOE Patents [OSTI]

    Leao, Cedric Rocha; Lordi, Vincenzo

    2015-11-24

    According to one embodiment, a crystal includes thallium bromide (TlBr), one or more positively charged dopants, and one or more negatively charged dopants. According to another embodiment, a system includes a monolithic crystal including thallium bromide (TlBr), one or more positively charged dopants, and one or more negatively charged dopants; and a detector configured to detect a signal response of the crystal.

  3. Local environment in poly(ethylene oxide)-zinc bromide complexes

    SciTech Connect (OSTI)

    Chintipalli, S.; Frech, R.; Grady, B.

    1996-12-31

    This study examines atomic-level local environments in Poly(ethylene oxide)-zinc bromide+lithium bromide (PEO){sub 20}[(ZnBr{sub 2}){sub 1-x} (LiBr){sub x}] complexes using Raman spectroscopy and x-ray absorption spectroscopy (XAS). Specific features in the Raman spectra were used to show that the zinc bromide species changes from ZnBr{sub 2} to ZnBr{sub 3}{sup -} to ZnBr{sub 4}{sup 2-} when x is varied from 0 to 0.8. XAS showed a similar change in oxygen coordination number from 4 to 0 when x is varied from 0 to 0.8. This study shows that lithium atoms displace zinc atoms from ether oxygen speciation indicating that lithium coordination to ether oxygens is thermodynamically favored. The effect of adding polar plasticizers is also discussed.

  4. Breakdown of ionic character of molecular alkali bromides in inner-valence photoionization

    SciTech Connect (OSTI)

    Karpenko, A. Iablonskyi, D.; Kettunen, J. A.; Cao, W.; Huttula, M.; Aksela, H.; Urpelainen, S.

    2014-05-28

    The inner-valence region of alkali bromide XBr (X=Li, Na, K, Rb) vapours has been studied experimentally by means of synchrotron radiation excited photoelectron spectroscopy. Experimental spectra were analyzed by comparing them with available theoretical results and previous experiments. Ionic character of alkali bromides is seen to change in the inner-valence region with increasing atomic number of the alkali atom. A mechanism involving mixing between Br 4s and Rb 4p orbitals has been suggested to account for the fine structure observed in inner-valence ionization region of RbBr.

  5. First Stabilization and Disposal of Radioactive Zinc Bromide at the SRS

    SciTech Connect (OSTI)

    Denny, J.K.

    2003-02-12

    Facilities Disposition Projects (FDP) personnel at Savannah River Site (SRS) implement the Inactive Facility Risk Management Program to drive down risk and costs in SRS inactive facilities. The program includes cost-effective techniques to identify and dispose of hazardous chemicals and radioactive waste from inactive facilities, thereby ensuring adequate protection of the public, workers and the environment. In June 1998, FDP conducted an assessment of the inactive C-Reactor Facility to assure that chemical and radiological hazards had been identified and were being safely managed. The walkdown identified the need to mitigate a significant hazard associated with storing approximately 13,400 gallons of liquid radioactive Zinc Bromide in three aging railcar tankers outside of the facility. No preventive maintenance was being performed on the rusting tankers and a leak could send radioactive Zinc Bromide into an outfall and offsite to the Savannah River. In 2001, DOE-Savannah River (DOE- SR) funded the FDP to eliminate the identified hazard by disposing of the radioactive Zinc Bromide solution and the three contaminated railcar tankers. This paper describes the innovative, cost-effective approaches and technology used to perform the first stabilization and disposal of radioactive Zinc Bromide at SRS.

  6. Preparation and optical characteristics of layered perovskite-type lead-bromide-incorporated azobenzene chromophores

    SciTech Connect (OSTI)

    Sasai, Ryo; Shinomura, Hisashi

    2013-02-15

    Lead bromide-based layered perovskite powders with azobenzene derivatives were prepared by a homogeneous precipitation method. From the diffuse reflectance (DR) and photoluminescence (PL) spectra of the hybrid powder materials, the present hybrids exhibited sharp absorption and PL peaks originating from excitons produced in the PbBr{sub 4}{sup 2-} layer. When the present hybrid powder was irradiated with UV light at 350 nm, the absorption band from the trans-azobenzene chromophore, observed around 350 nm, decreased, while the absorption band from the cis-azobenzene chromophore, observed around 450 nm, increased. These results indicate that azobenzene chromophores in the present hybrid materials exhibit reversible photoisomerization. Moreover, it was found that the PL intensity from the exciton also varied due to photoisomerization of the azobenzene chromophores in the present hybrid. Thus, for the first time we succeeded in preparing the azobenzene derivative lead-bromide-based layered perovskite with photochromism before and after UV light irradiation. - Graphical abstract: For the first time, we succeeded in preparing the azobenzene derivative lead-bromide-based layered perovskite with photochromism before and after UV light irradiation. Highlights: Black-Right-Pointing-Pointer PbBr-based layered perovskite with azobenezene derivatives could be synthesized by a homogeneous precipitation method. Black-Right-Pointing-Pointer Azobenzene derivatives incorporated the present hybrid that exhibited reversible photoisomerization under UV and/or visible light irradiation. Black-Right-Pointing-Pointer PL property of the present hybrid could also be varied by photoisomerization.

  7. Modeling the performance of small capacity lithium bromide-water absorption chiller operated by solar energy

    SciTech Connect (OSTI)

    Saman, N.F.; Sa`id, W.A.D.K.

    1996-12-31

    An analysis of the performance of a solar operated small capacity (two-ton) Lithium Bromide-Water (LiBr-H{sub 2}O) absorption system is conducted. The analysis is based on the first law of thermodynamics with lithium bromide as the absorbent and water as the refrigerant. The effect of various parameters affecting the machine coefficient of performance under various operating conditions is reported. Coefficient of performance of up to 0.8 can be obtained using flat plate solar collectors with generator temperatures in the range of 80--95 C (176--203 F). Liquid heat exchangers with effectiveness based on an NTU of the order of one would be a good design choice. The chiller can save approximately 3,456 kWh/yr per a two-ton unit, and it will reduce emissions by 19 lb of NO{sub x}, 5,870 lb of CO{sub 2}, and 16 lb of SO{sub x} per year per machine.

  8. Use of differential pulse polarography to study corrosion of galvanized steel in aqueous lithium bromide solution

    SciTech Connect (OSTI)

    Garcia-Anton, J.; Perez-Herranz, V.; Guinon, J.L. . Dept. de Ingenieria Quimica y Nuclear); Lacoste, G. )

    1994-02-01

    Static and dynamic corrosion of galvanized steel in 4.6 M lithium bromide (LiBr) solution at 20 C and at 70 C was studied using a new polarographic method for the determination of zinc (Zn) in LiBr solution. Static and dynamic corrosion of galvanize steel at 20 C and 70 C followed a linear tendency with exposure time. However, a change in the slope of dynamic corrosion was observed at 20 C. The corrosion product was studied using energy dispersive x-ray analysis (EDXA) and x-ray diffractometry and was considered to be a mixture of zinc hydroxide Zn(OH)[sub 2] and oxides. The corrosion product morphology was amorphous and gelatinous at 20 C and crystalline at 70 C.

  9. Determination of hexabromocyclododecane in waste waters with a bromide-selective electrode

    SciTech Connect (OSTI)

    Paama, L.A.; Kokk, K.Y.

    1985-11-01

    This paper presents a method for the determination of microquantities of hexabromocyclodecane (HBCD), an antipyrene for the reduction of the flammability of frothing polystyrene in industrial waste waters. The method is based on the extraction of HBCD from waste waters with chloroform, evaporation of the chloroform from the extracts in a stream of air, mineralization of the dry residues, and determination of the bromide ions with a bromine-selective electrode. One of the simpler approaches is given as based on alkaline hydrolysis with dimethyl formamide or in the presence of metallic cadmium. The dry residues after evaporation of the chloroform were decomposed by boiling in a KOH solution in the presence of metallic zinc.

  10. Combustion characterization of methylal in reciprocating engines

    SciTech Connect (OSTI)

    Dodge, L.; Naegeli, D.

    1994-06-01

    Methylal, CH{sub 3}OCH{sub 2}OCH{sub 3}, also known as dimethoxy-methane, is unique among oxygenates in that it has a low autoignition temperature, no carbon-carbon bonds, and is soluble in middle distillate fuels. Because of these properties, methylal has been shown to be a favorable fuel additive for reducing smoke in diesel engines. Recent measurements of ignition delay times indicate that methylal has a cetane number in the range of 45-50, which is compatible with diesel fuels. Engine tests have shown that adding methylal to diesel fuel significantly reduces smoke emissions. Gaseous emissions and combustion efficiencies obtained with methylal/diesel fuel blends remain essentially the same as those measured using neat diesel fuel. Lubricity measurements of methylal/diesel fuel blends with a ball on cylinder lubrication evaluator (BOCLE) show that methylal improves the lubricity of diesel fuel. Even though additions of methylal lower the fuel viscosity, the results of the BOCLE tests indicate that the methylal/diesel fuel blends cause less pump wear than neat diesel fuel. The one drawback is that methylal has a low boiling point (42{degrees}C) and a relatively high vapor pressure. As a result, it lowers the flash point of diesel fuel and causes a potential fuel tank flammability hazard. One solution to this increased volatility is to make polyoxymethylenes with the general formula of CH{sub 3}O(CH{sub 2}O){sub x}CH{sub 3} where x > 2. The molecules are similar to methylal, but have higher molecular weights and thus higher viscosities and substantially lower vapor pressures. Therefore, their flash points will be compatible with regular diesel fuel. The polyoxymethylenes are expected to have combustion properties similar to methylal. It is theorized that by analogy with hydrocarbons, the ignition quality (i.e., cetane number) of the polyoxymethylenes will be better than that of methylal.

  11. Phosphine nickel complex as catalyst in reactions of organic bromides RBr with {alpha},{beta}-unsaturated ketones, nitriles, and esters. Conjugate addition of R group and H atom across the C=C bond

    SciTech Connect (OSTI)

    Lebedev, S.A.; Lopatina, V.S.; Petrov, E.S.

    1995-09-10

    Reactions of organic bromides, particularly of secondary and tertiary alkyl bromides, with {alpha},{beta}-unsaturated carbonyl compounds and acrylonitrile in the presence of the catalytic system nickel complex-zinc. The products correspond to the conjugate addition of the organic moiety of the bromide and a hydrogen atom across the C=C double bond of the unsaturated substrate. 9 refs., 1 tab.

  12. EXTRACTION OF TETRAVALENT PLUTONIUM VALUES WITH METHYL ETHYL KETONE, METHYL ISOBUTYL KETONE ACETOPHENONE OR MENTHONE

    DOE Patents [OSTI]

    Seaborg, G.T.

    1961-08-01

    A process is described for extracting tetravalent plutonium from an aqueous acid solution with methyl ethyl ketone, methyl isobutyl ketone, or acetophenone and with the extraction of either tetravalent or hexavalent plutonium into menthone. (AEC)

  13. Spectroscopic study of tetradecyltrimethylammonium bromide Pt-C14TAB nanoparticles: Structure and Stability

    SciTech Connect (OSTI)

    Borodko, Y.; Jones, L.; Frei, H.; Somorjai, G.

    2009-01-09

    The vibrational spectra of platinum nanoparticles (12 nm) capped with tetradecyltrimethylammonium bromide, C{sub 14}TAB, were investigated by Fourier transform infrared (FTIR) spectroscopy. We have shown that the thermal decay of Pt-C{sub 14}TAB nanoparticles in N{sub 2}, H{sub 2} and O{sub 2} atmospheres leads to the release of hydrocarbon chain of surfactant and the formation of strongly bonded layer of ammonium cations on the platinum surface. The platinum atoms accessible to CO chemisorptions were not reducible by hydrogen in the temperature ranging from 30 C to 200 C. A FTIR spectrum of C{sub 14}TAB adsorbed on Pt nanoparticles dramatically perturbed as compared with pure C{sub 14}TAB. New intense and broad bands centered at 1450 cm{sup -1} and 760 cm{sup -1} are making their appearance in Pt-C{sub 14}TAB. It may be speculated, that new bands are result of coupling between conducting electrons of Pt and molecular vibrations of adsorbed C{sub 14}TAB and as a consequence specific vibrational modes of ammonium cation transformed into electron-vibrational modes.

  14. Evaluation of potential performance additives for the advanced lithium bromide chiller

    SciTech Connect (OSTI)

    Reiner, R.H.; Del Cul, W.; Perez-Blanco, H.; Ally, M.R.; Zaltash, A.

    1991-04-01

    The effectiveness and stability of potential heat-and-mass transfer (performance) additives for an advanced lithium bromide (LiBr) chiller were evaluated in a series of experimental studies. These studies of additive effectiveness and stability were necessary because many currently used performance additives decompose at the high generator temperatures (220{degrees}C to 260{degrees}C) desired for this particular advanced LiBr chiller. For example, one common performance additive, 2-ethyl-l-hexanol (2EH), reacts with the corrosion inhibitor, lithium chromate (Li{sub 2}CrO{sub 4}), even at moderate generator temperatures ({ge}180{degrees}C). These stability problems can be mitigated by using less reactive corrosion inhibitors such as lithium molybdate (Li{sub 2}MoO{sub 4}) and by using more stable performance additives such as 1-heptanol (HEP) or 1H,1H,7H-dodecafluoro-1-heptanol (DFH). There seems to be a trade-off between additive stability and effectiveness: the most effective performance additives are not the most stable additives. These studies indicate that HEP or DFH may be effective additives in the advanced LiBr chiller if Li{sub 2}MoO{sub 4} is used as a corrosion inhibitor.

  15. Simulation and performance analysis of a 4-effect lithium bromide-water absorption chiller

    SciTech Connect (OSTI)

    Grossman, G.; Zaltash, A.; DeVault, R.C.

    1995-02-01

    Performance simulation has been conducted for a 4-effect lithium bromide-water chiller, capable of substantial performance improvement over state-of-the-art double-effect cycles. The system investigated includes four condensers and four desorbers coupled together, forming an extension of the conventional double-effect cycle; based on prior analytical studies, a parallel flow system was preferred over series flow, and double-condenser coupling was employed, to further improve performance. A modular computer code for simulation of absorption systems (ABSIM) was used to investigate the performances of the cycle. The simulation was carried out to investigate the influence of some major design parameters. A coefficient of performance around 2.0 (cooling) was calculated at the design point, with a heat supply temperature of 600{degrees}F (315{degrees}C) at the solution outlet from the high temperature desorber. With some optimization of the weak (pumped) solution flowrate and of the solution split among the four desorbers, this COP may be raised above 2.2.

  16. Crystallization Temperature of Aqueous Lithium Bromide Solutions at Low Evaporation Temperature

    SciTech Connect (OSTI)

    Kisari, Padmaja; Wang, Kai; Abdelaziz, Omar; Vineyard, Edward Allan

    2010-01-01

    Water- aqueous Lithium Bromide (LiBr) solutions have shown superior performance as working fluid pairs for absorption refrigeration cycles. Most of the available literature (e.g. ASHRAE Handbook of Fundamentals, etc.) provide crystallization behavior down to only 10 C. The typical evaporating temperature for an absorption chiller system is usually lower than 10 C. Hence, it is essential to have an accurate prediction of the crystallization temperature in this range in order to avoid crystallization during the design phase. We have therefore conducted a systematic study to explore the crystallization temperatures of LiBr/Water solutions that fall below an evaporating temperature of 10 C. Our preliminary studies revealed that the rate of cooling of the sample solution influences the crystallization temperature; therefore we have performed a quasi steady test where the sample was cooled gradually by reducing the sample temperature in small steps. Results from this study are reported in this paper and can be used to extend the data available in open literature.

  17. Galvanic corrosion of a copper alloy in lithium bromide heavy brine environments

    SciTech Connect (OSTI)

    Itzhak, D.; Greenberg, T.

    1999-08-01

    Galvanic corrosion of the copper alloy 84% Cu-15% Zn-1% Ni was studied in 55 wt% lithium bromide (LiBr) environments. The galvanic couples studied were: 84% Cu-15% Zn-1% Ni-Ti2, 84% Cu-15% Zn-1% Ni-Ti7, 84% Cu-15% Zn-1% Ni-30% Cu-70% Ni, 84% Cu-15% Zn-1% Ni-Pb, 84% Cu-15% Zn-1% Ni-Ag, and 84% Cu-15% Zn-1% Ni-Sn. Potentiodynamic polarization measurements, open-circuit potential (OCP), and weight change measurements were carried out to evaluate the galvanic effect. Results indicated that Ti alloys and 30% Cu-70% Ni were the most passive alloys tested, and they behaved as cathodes. Although galvanic corrosion was expected, a negligible effect was measured because of an effective passivation layer on the surface of Ti alloys and 30% Cu-70% Ni. Pb, Ag, and Sn showed anodic behavior as compared to 84% Cu-15% Zn-1% Ni. As a result of the galvanic coupling, significant weight loss of these metals was measured. Sn was the most effective anode as compared to the other tested alloys; it acted as a sacrificial anode. Sn provided effective cathodic protection to 84% Cu-15% Zn-1% Ni in 55 wt% LiBr environments at 140 C.

  18. Raman spectral studies of aqueous zinc bromide solutions to 300/sup 0/C at pressures of 9 MPa

    SciTech Connect (OSTI)

    Yang, M.M.; Crerar, D.A.; Irish, D.E.

    1988-08-01

    A Raman spectral study of 14 solutions of varying bromide to zinc ratios was conducted up to 300/sup 0/C and 9 MPa. The tetra-, tri-, di- as well as the mono-bromozinc complexes were identified. The signal from the ZnBr/sup +/ complex increased in intensity as temperature increased, for solutions of low bromide- to-zinc ratios. The ZnBr/sub 4//sup 2 -/ species was favored at higher Br/Zn ratios, and higher temperatures favored the formation of the species ZnBr/sub 2/ and ZnBr/sup +/ at the expense of ZnBr/sub 4//sup 2 -/ and ZnBr/sub 3//sup -/. Although solvated water is probably present in these zinc-bromo complexes, they found no evidence of O-Zn vibrations other than for Zn(H/sub 2/O)/sub 6//sup 2 +/. However, spectra of successive dilutions of solutions with high bromide to zinc ratios show a relative change in species populations thereby suggesting that water activity plays a decisive role in complex formation. For the first time trifluoromethanesulfonic acid (HTFMS) has been used as an internal standard in Raman spectroscopy. This permitted quantitative measurement of stepwise stability constants.

  19. Development of 8 kWh Zinc bromide battery as a precursor of battery for electric power storage

    SciTech Connect (OSTI)

    Fujii, T.; Ando, Y.; Fujii, E.; Hirotu, A.; Ito, H.; Kanazashi, M.; Misaki, H.; Yamamoto, A.

    1984-08-01

    Zinc bromide battery is characterized with its room temperature operation, simple construction and easy maintenance. After four years' research and development of electrode materials, electrolyte composition, battery stack construction and other components, we prepared 1 kW class (8 kWh) battery for the first interim official evaluation. This battery showed a good and stable energy efficiency of 80% after 130 cycles of 1.25 kW 8 hours charge and 1.0 kW 8 hours discharge.

  20. Methylal and Methylal-Diesel Blended Fuels from Use In Compression-Ignition Engines

    SciTech Connect (OSTI)

    Keith D. Vertin; James M. Ohi; David W. Naegeli; Kenneth H. Childress; Gary P. Hagen; Chris I. McCarthy; Adelbert S. Cheng; Robert W. Dibble

    1999-05-05

    Gas-to-liquids catalytic conversion technologies show promise for liberating stranded natural gas reserves and for achieving energy diversity worldwide. Some gas-to-liquids products are used as transportation fuels and as blendstocks for upgrading crude derived fuels. Methylal (CH{sub 3}-O-CH{sub 2}-O-CH{sub 3}) also known as dimethoxymethane or DMM, is a gas-to-liquid chemical that has been evaluated for use as a diesel fuel component. Methylal contains 42% oxygen by weight and is soluble in diesel fuel. The physical and chemical properties of neat methylal and for blends of methylal in conventional diesel fuel are presented. Methylal was found to be more volatile than diesel fuel, and special precautions for distribution and fuel tank storage are discussed. Steady state engine tests were also performed using an unmodified Cummins 85.9 turbocharged diesel engine to examine the effect of methylal blend concentration on performance and emissions. Substantial reductions of particulate matter emissions h ave been demonstrated 3r IO to 30% blends of methylal in diesel fuel. This research indicates that methylal may be an effective blendstock for diesel fuel provided design changes are made to vehicle fuel handling systems.

  1. Low temperature synthesis of methyl formate

    DOE Patents [OSTI]

    Mahajan, Devinder; Slegeir, William A.; Sapienza, Richard S.; O'Hare, Thomas E.

    1986-01-01

    A gas reaction process for the preferential production of methyl formate over the co-production of methanol wherein the reactant ratio of CO/H.sub.2 is upgraded and this reaction takes place at low temperatures of 50.degree.-150.degree. C. and moderate pressures of .gtoreq.100 psi.

  2. Modulation of histone methylation and MLH1 gene silencing by...

    Office of Scientific and Technical Information (OSTI)

    ... Subject: 60 APPLIED LIFE SCIENCES; ARGININE; CARCINOGENS; CHROMIUM; DNA DAMAGES; GENES; HUMAN POPULATIONS; LUNGS; LYSINE; METHYLATION; NEOPLASMS; OCCUPATIONAL EXPOSURE; PROMOTERS ...

  3. {gamma}-Radiolysis of NaCl Brine in the Presence of UO{sub 2}(s): Effects of Hydrogen and Bromide

    SciTech Connect (OSTI)

    Metz, Volker; Bohnert, Elke; Kelm, Manfred; Schild, Dieter; Kienzler, Bernhard

    2007-07-01

    A concentrated NaCl solution was {gamma}-irradiated in autoclaves under a pressure of 25 MPa. A set of experiments were conducted in 6 mol (kg H{sub 2}O){sup -1} NaCl solution in the presence of UO{sub 2}(s) pellets; in a second set of experiments, {gamma}-radiolysis of the NaCl brine was studied without UO{sub 2}(s). Hydrogen, oxygen and chlorate were formed as long-lived radiolysis products. Due to the high external pressure, all radiolysis products remained dissolved. H{sub 2} and O{sub 2} reached steady state concentrations in the range of 5.10{sup -3} to 6.10{sup -2} mol (kg H{sub 2}O){sup -1} corresponding to a partial gas pressure of {approx}2 to {approx}20 MPa. Radiolytic formation of hydrogen and oxygen increased with the concentration of bromide added to solution. Both, in the presence of bromide, resulting in a relatively high radiolytic yield, and in the absence of bromide surfaces of the UO{sub 2}(s) samples were oxidized, and concentration of dissolved uranium reached the solubility limit of the schoepite / NaUO{sub 2}O(OH)(cr) transition. At the end of the experiments, the pellets were covered by a surface layer of a secondary solid phase having a composition close to Na{sub 2}U{sub 2}O{sub 7}. The experimental results demonstrate that bromide counteracts an H{sub 2} inhibition effect on radiolysis gas production, even at a concentration ratio of [H{sub 2}] / [Br{sup -}] > 100. The present observations are related to the competitive reactions of OH radicals with H{sub 2}, Br{sup -} and Cl{sup -}. A similar competition of hydrogen and bromide, controlling the yield of {gamma}-radiolysis products, is expected for solutions of lower Cl{sup -} concentration. (authors)

  4. Sub-5 nm Domains in Ordered Poly(cyclohexylethylene)-block-poly(methyl methacrylate) Block Polymers for Lithography.

    SciTech Connect (OSTI)

    Kennemur, Justin; Yao, Li; Bates, Frank Stephen; Hillmyer, Marc

    2014-01-01

    A series of poly(cyclohexylethylene)-block-poly- (methyl methacrylate) (PCHE PMMA) diblock copolymers with varying molar mass (4.9 kg/mol Mn 30.6 kg/mol) and narrow molar mass distribution were synthesized through a combination of anionic and atom transfer radical polymerization (ATRP) techniques. Heterogeneous catalytic hydrogenation of -(hydroxy)polystyrene (PS-OH) yielded -(hydroxy)poly(cyclohexylethylene) (PCHEOH) with little loss of hydroxyl functionality. PCHE-OH was reacted with -bromoisobutyryl bromide (BiBB) to produce an ATRP macroinitiator used for the polymerization of methyl methacrylate. PCHE PMMA is a glassy, thermally stable material with a large effective segment segment interaction parameter, eff = (144.4 6.2)/T (0.162 0.013), determined by meanfield analysis of order-to-disorder transition temperatures (TODT) measured by dynamic mechanical analysis and differential scanning calorimetry. Ordered lamellar domain pitches (9 D 33 nm) were identified by small-angle X-ray scattering from neat BCPs containing 43 52 vol % PCHE ( f PCHE). Atomic force microscopy was used to show 7.5 nm lamellar features (D = 14.8 nm) which are some of the smallest observed to date. The lowest molar mass sample (Mn = 4.9 kg/mol, f PCHE = 0.46) is characterized by TODT = 173 3 C and sub-5 nm nanodomains, which together with the sacrificial properties of PMMA and the high overall thermal stability place this material at the forefront of high- systems for advanced nanopatterning applications.

  5. Initial test results from the RedFlow 5 kW, 10 kWh zinc-bromide module, phase 1.

    SciTech Connect (OSTI)

    Ferreira, Summer Rhodes; Rose, David Martin

    2012-02-01

    In this paper the performance results of the RedFlow zinc-bromide module (ZBM) Gen 2.0 are reported for Phase 1 of testing, which includes initial characterization of the module. This included physical measurement, efficiency as a function of charge and discharge rates, efficiency as a function of maximum charge capacity, duration of maximum power supplied, and limited cycling with skipped strip cycles. The goal of this first phase of testing was to verify manufacturer specifications of the zinc-bromide flow battery. Initial characterization tests have shown that the ZBM meets the manufacturer's specifications. Further testing, including testing as a function of temperature and life cycle testing, will be carried out during Phase 2 of the testing, and these results will be issued in the final report, after Phase 2 testing has concluded.

  6. An Experimental and Kinetic Modeling Study of Methyl Decanoate Combustion

    SciTech Connect (OSTI)

    Sarathy, S M; Thomson, M J; Pitz, W J; Lu, T

    2010-02-19

    Biodiesel is typically a mixture of long chain fatty acid methyl esters for use in compression ignition engines. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This research study presents new combustion data for methyl decanoate in an opposed-flow diffusion flame. An improved detailed chemical kinetic model for methyl decanoate combustion is developed, which serves as the basis for deriving a skeletal mechanism via the direct relation graph method. The novel skeletal mechanism consists of 648 species and 2998 reactions. This mechanism well predicts the methyl decanoate opposed-flow diffusion flame data. The results from the flame simulations indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene.

  7. Conversion of Levulinic Acid to Methyl Tetrahydrofuran - Energy...

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

    acid is a highly desirable renewable chemical platform, which, using this process, can be converted into Methyl Tetrahydrofuran (Me-THF) with reasonable yield. The...

  8. Lithium Methyl Carbonate as a Reaction Product of Metallic Lithiumand...

    Office of Scientific and Technical Information (OSTI)

    Lithium methyl carbonate is only one of the components, the others being lithium oxalate and lithium methoxide. Authors: Zhuang, Guorong V. ; Yang, Hui ; Ross Jr., Philip N. ; Xu, ...

  9. Theoretical spectroscopic characterization at low temperatures of S-methyl thioformate and O-methyl thioformate

    SciTech Connect (OSTI)

    Senent, M. L.; Puzzarini, C.; Hochlaf, M.; Domínguez-Gómez, R.; Carvajal, M.

    2014-09-14

    Highly correlated ab initio methods are employed to determine spectroscopic properties at low temperatures of two S-analogs of methyl formate: S-methyl thioformate CH{sub 3}-S-CHO (MSCHO) and O-methyl thioformate CH{sub 3}-O-CHS (MOCHS). Both species are detectable and they are expected to play an important role in Astrochemistry. Molecular properties are compared with those of the O-analog, methyl formate. Both isomers present two conformers cis and trans. cis-CH{sub 3}-S-CHO represents the most stable structure lying 4372.2 cm{sup −1} below cis-CH{sub 3}-O-CHS. The energy difference between the cis and trans forms is drastically lower for MSCHO (1134 cm{sup −1}) than for MOCHS (1963.6 cm{sup −1}). Harmonic and anharmonic fundamentals and the corresponding intensities, as well as the rotational constants for the ground vibrational and first excited torsional states and the centrifugal distortions constants, are provided. Low torsional energy levels have been obtained by solving variationally a two dimensional Hamiltonian expressed in terms of the two torsional degrees of freedom. The corresponding 2D potential energy surfaces have been computed at the CCSD(T)/aug-cc-pVTZ level of theory. The methyl torsional barriers V{sub 3}(cis) are determined to be 139.7 cm{sup −1} (CH{sub 3}-S-CHO) and 670.4 cm{sup −1} (CH{sub 3}-O-CHS). The A/E splitting of ground torsional state has been estimated to be 0.438 cm{sup −1} for CH{sub 3}-S-CHO and negligible for CH{sub 3}-O-CHS.

  10. Enhancement of mercury capture by the simultaneous addition of hydrogen bromide (HBr) and fly ashes in a slipstream facility

    SciTech Connect (OSTI)

    Yan Cao; Quan-Hai Wang; Jun Li; Jen-Chieh Cheng; Chia-Chun Chan; Marten Cohron; Wei-Ping Pan

    2009-04-15

    Low halogen content in tested Powder River Basin (PRB) coals and low loss of ignition content (LOI) in PRB-derived fly ash were likely responsible for higher elemental mercury content (averaging about 75%) in the flue gas and also lower mercury capture efficiency by electrostatic precipitator (ESP) and wet-FGD. To develop a cost-effective approach to mercury capture in a full-scale coal-fired utility boiler burning PRB coal, experiments were conducted adding hydrogen bromide (HBr) or simultaneously adding HBr and selected fly ashes in a slipstream reactor (0.152 x 0.152 m) under real flue gas conditions. The residence time of the flue gas inside the reactor was about 1.4 s. The average temperature of the slipstream reactor was controlled at about 155{sup o}C. Tests were organized into two phases. In Phase 1, only HBr was added to the slipstream reactor, and in Phase 2, HBr and selected fly ash were added simultaneously. HBr injection was effective (>90%) for mercury oxidation at a low temperature (155{sup o}C) with an HBr addition concentration of about 4 ppm in the flue gas. Additionally, injected HBr enhanced mercury capture by PRB fly ash in the low-temperature range. The mercury capture efficiency, at testing conditions of the slipstream reactor, reached about 50% at an HBr injection concentration of 4 ppm in the flue gas. Compared to only the addition of HBr, simultaneously adding bituminous-derived fly ash in a minimum amount (30 lb/MMacf), together with HBr injection at 4 ppm, could increase mercury capture efficiency by 30%. Injection of lignite-derived fly ash at 30 lb/MMacf could achieve even higher mercury removal efficiency (an additional 35% mercury capture efficiency compared to HBR addition alone). 25 refs., 5 figs., 1 tab.

  11. Production of methyl-vinyl ketone from levulinic acid

    DOE Patents [OSTI]

    Dumesic, James A.; West; Ryan M.

    2011-06-14

    A method for converting levulinic acid to methyl vinyl ketone is described. The method includes the steps of reacting an aqueous solution of levulinic acid, over an acid catalyst, at a temperature of from room temperature to about 1100 K. Methyl vinyl ketone is thereby formed.

  12. Host cells and methods for producing 3-methyl-2-buten-1-ol, 3-methyl-3-buten-1-ol, and 3-methyl-butan-1-ol

    DOE Patents [OSTI]

    Chou, Howard H.; Keasling, Jay D.

    2011-07-26

    The invention provides for a method for producing a 5-carbon alcohol in a genetically modified host cell. In one embodiment, the method comprises culturing a genetically modified host cell which expresses a first enzyme capable of catalyzing the dephosphorylation of an isopentenyl pyrophosphate (IPP) or dimethylallyl diphosphate (DMAPP), such as a Bacillus subtilis phosphatase (YhfR), under a suitable condition so that 5-carbon alcohol is 3-methyl-2-buten-1-ol and/or 3-methyl-3-buten-1-ol is produced. Optionally, the host cell may further comprise a second enzyme capable of reducing a 3-methyl-2-buten-1-ol to 3-methyl-butan-1-ol, such as a reductase.

  13. Role of methyl groups in dynamics and evolution of biomolecules

    SciTech Connect (OSTI)

    Nickels, Jonathan D [ORNL; Curtis, J. E. [National Institute of Standards and Technology (NIST), Gaithersburg, MD; Oneill, Hugh [Oak Ridge National Laboratory (ORNL); Sokolov, Alexei P [ORNL

    2012-01-01

    Recent studies have discovered strong differences between the dynamics of nucleic acids (RNA and DNA) and proteins, especially at low hydration and low temperatures. This difference is caused primarily by dynamics of methyl groups that are abundant in proteins, but are absent or very rare in RNA and DNA. In this paper, we present a hypothesis regarding the role of methyl groups as intrinsic plasticizers in proteins and their evolutionary selection to facilitate protein dynamics and activity. We demonstrate the profound effect methyl groups have on protein dynamics relative to nucleic acid dynamics, and note the apparent correlation of methyl group content in protein classes and their need for molecular flexibility. Moreover, we note the fastest methyl groups of some enzymes appear around dynamical centers such as hinges or active sites. Methyl groups are also of tremendous importance from a ydrophobicity/folding/entropy perspective. These significant roles, however, complement our hypothesis rather than preclude the recognition of methyl groups in the dynamics and evolution of biomolecules.

  14. Dcm methylation is detrimental to plasmid transformation in Clostridium thermocellum

    SciTech Connect (OSTI)

    Guss, Adam M; Olson, Daniel G.; Caiazza, Nicky; Lynd, Lee R

    2012-01-01

    BACKGROUND: Industrial production of biofuels and other products by cellulolytic microorganisms is of interest but hindered by the nascent state of genetic tools. Although a genetic system for Clostridium thermocellum DSM1313 has recently been developed, available methods achieve relatively low efficiency and similar plasmids can transform C. thermocellum at dramatically different efficiencies. RESULTS: We report an increase in transformation efficiency of C. thermocellum for a variety of plasmids by using DNA that has been methylated by Escherichia coli Dam but not Dcm methylases. When isolated from a dam+ dcm+ E. coli strain, pAMG206 transforms C. thermocellum 100-fold better than the similar plasmid pAMG205, which contains an additional Dcm methylation site in the pyrF gene. Upon removal of Dcm methylation, transformation with pAMG206 showed a four- to seven-fold increase in efficiency; however, transformation efficiency of pAMG205 increased 500-fold. Removal of the Dcm methylation site from the pAM205 pyrF gene via silent mutation resulted in increased transformation efficiencies equivalent to that of pAMG206. Upon proper methylation, transformation efficiency of plasmids bearing the pMK3 and pB6A origins of replication increased ca. three orders of magnitude. CONCLUSION: E. coli Dcm methylation decreases transformation efficiency in C. thermocellum DSM1313. The use of properly methylated plasmid DNA should facilitate genetic manipulation of this industrially relevant bacterium.

  15. Phase 2 Methyl Iodide Deep-Bed Adsorption Tests

    SciTech Connect (OSTI)

    Soelberg, Nick; Watson, Tony

    2014-09-01

    Nuclear fission produces fission products (FPs) and activation products, including iodine-129, which could evolve into used fuel reprocessing facility off-gas systems, and could require off-gas control to limit air emissions to levels within acceptable emission limits. Research, demonstrations, and some reprocessing plant experience have indicated that diatomic iodine can be captured with efficiencies high enough to meet regulatory requirements. Research on the capture of organic iodides has also been performed, but to a lesser extent. Several questions remain open regarding the capture of iodine bound in organic compounds. Deep-bed methyl iodide adsorption testing has progressed according to a multi-laboratory methyl iodide adsorption test plan. This report summarizes the second phase of methyl iodide adsorption work performed according to this test plan using the deep-bed iodine adsorption test system at the Idaho National Laboratory (INL), performed during the second half of Fiscal Year (FY) 2014. Test results continue to show that methyl iodide adsorption using AgZ can achieve total iodine decontamination factors (DFs, ratios of uncontrolled and controlled total iodine levels) above 1,000, until breakthrough occurred. However, mass transfer zone depths are deeper for methyl iodide adsorption compared to diatomic iodine (I2) adsorption. Methyl iodide DFs for the Ag Aerogel test adsorption efficiencies were less than 1,000, and the methyl iodide mass transfer zone depth exceeded 8 inches. Additional deep-bed testing and analyses are recommended to (a) expand the data base for methyl iodide adsorption under various conditions specified in the methyl iodide test plan, and (b) provide more data for evaluating organic iodide reactions and reaction byproducts for different potential adsorption conditions.

  16. Substantial improvements in methyl ketone production in E. coli and

    Office of Scientific and Technical Information (OSTI)

    insights on the pathway from in vitro studies (Journal Article) | SciTech Connect Journal Article: Substantial improvements in methyl ketone production in E. coli and insights on the pathway from in vitro studies Citation Details In-Document Search Title: Substantial improvements in methyl ketone production in E. coli and insights on the pathway from in vitro studies Authors: Goh, Ee-Been ; Baidoo, Edward E.K. ; Burd, Helcio ; Lee, Taek Soon ; Keasling, Jay D. ; Beller, Harry R. Publication

  17. Distributions of methyl group rotational barriers in polycrystalline organic solids

    SciTech Connect (OSTI)

    Beckmann, Peter A. E-mail: wangxianlong@uestc.edu.cn; Conn, Kathleen G.; Division of Education and Human Services, Neumann University, One Neumann Drive, Aston, Pennsylvania 19014-1298 ; Mallory, Clelia W.; Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 ; Mallory, Frank B.; Rheingold, Arnold L.; Rotkina, Lolita; Wang, Xianlong E-mail: wangxianlong@uestc.edu.cn

    2013-11-28

    We bring together solid state {sup 1}H spin-lattice relaxation rate measurements, scanning electron microscopy, single crystal X-ray diffraction, and electronic structure calculations for two methyl substituted organic compounds to investigate methyl group (CH{sub 3}) rotational dynamics in the solid state. Methyl group rotational barrier heights are computed using electronic structure calculations, both in isolated molecules and in molecular clusters mimicking a perfect single crystal environment. The calculations are performed on suitable clusters built from the X-ray diffraction studies. These calculations allow for an estimate of the intramolecular and the intermolecular contributions to the barrier heights. The {sup 1}H relaxation measurements, on the other hand, are performed with polycrystalline samples which have been investigated with scanning electron microscopy. The {sup 1}H relaxation measurements are best fitted with a distribution of activation energies for methyl group rotation and we propose, based on the scanning electron microscopy images, that this distribution arises from molecules near crystallite surfaces or near other crystal imperfections (vacancies, dislocations, etc.). An activation energy characterizing this distribution is compared with a barrier height determined from the electronic structure calculations and a consistent model for methyl group rotation is developed. The compounds are 1,6-dimethylphenanthrene and 1,8-dimethylphenanthrene and the methyl group barriers being discussed and compared are in the 212 kJ?mol{sup ?1} range.

  18. Rape oil methyl ester (RME) and used cooking oil methyl ester (UOME) as alternative fuels

    SciTech Connect (OSTI)

    Hohl, G.H.

    1995-12-31

    The author presents a review about the fleet tests carried out by the Austrian Armed Forces concerning the practical application of a vegetable oil, i.e Rape Oil Methyl Ester (RME) and Used Cooking Oil Methyl Ester (UOME) as alternative fuels for vehicles under military conditions, and reviews other research results carried out in Austria. As a result of over-production in Western European agriculture, the increase in crop yields has led to tremendous surpluses. Alternative agricultural products have been sought. One alternative can be seen in biological fuel production for tractors, whereby the farmer is able to produce his own fuel supply as was the case when he previously provided self-made feed for his horses. For the market introduction different activities were necessary. A considerable number of institutes and organizations including the Austrian Armed Forces have investigated, tested and developed these alternative fuels. The increasing disposal problems of used cooking oil have initiated considerations for its use. The recycling of this otherwise waste product, and its preparation for use as an alternative fuel to diesel oil, seems to be most promising.

  19. Phytoremediation of ionic and methyl mercury pollution

    SciTech Connect (OSTI)

    Meagher, R.B.

    1998-06-01

    'The long-term objective of the research is to manipulate single-gene traits into plants, enabling them to process heavy metals and remediate heavy-metal pollution by resistance, sequestration, removal, and management of these contaminants. The authors are focused on mercury pollution as a case study of this plant genetic engineering approach. The working hypothesis behind this proposal was that transgenic plants expressing both the bacterial organo mercury lyase (merB) and the mercuric ion reductase gene (merA) will: (A) remove the mercury from polluted sites and (B) prevent methyl mercury from entering the food chain. The results from the research are so positive that the technology will undoubtedly be applied in the very near future to cleaning large mercury contaminates sites. Many such sites were not remediable previously due to the excessive costs and the negative environmental impact of conventional mechanical-chemical technologies. At the time this grant was awarded 20 months ago, the authors had successfully engineered a small model plant, Arabidopsis thaliana, to use a highly modified bacterial mercuric ion reductase gene, merA9, to detoxify ionic mercury (Hg(II)), reducing it to much less toxic and volatile metallic Hg(0) (Rugh et al., 1996). Seeds from these plants germinate, grow, and set seed at normal growth rates on levels of Hg(II) that are lethal to normal plants. In assays on transgenic seedlings suspended in a solution of Hg(II), 10 ng of Hg(0) was evolved per min per mg wet weight of plant tissue. At that time, the authors had no information on expression of merA in any other plant species, nor had the authors tested merB in any plant. However, the results were so startlingly positive and well received that they clearly presaged a paradigm shift in the field of environmental remediation.'

  20. Properties of some ionic liquids based on1-methyl-3-octylimidazolium and 4-methyl-N-butylpyridinium cations.

    SciTech Connect (OSTI)

    Papaiconomou, Nicolas; Yakelis, Neal; Salminen, Justin; Bergman,Robert; Prausnitz, John M.

    2005-09-29

    Syntheses are reported for ionic liquids containing 1-methyl-3octylimidazolium and 4-methyl-N-butylpyridinium cations, and trifluoromethansulfonate, dicyanamide, bis(trifluoromethylsulfonyl)imide, and nonafluorobutanesulfonate anions. Densities, melting points and glass transition points, solubility in water as well as polarities have been measured. Ionic liquids based on pyridinium cations exhibit higher melting points, lower solubility in water, and higher polarity than those based on imidazolium cations.

  1. Technical and economic assessments of electrochemical energy storage systems: Volume 6, Zinc-Bromide battery plant description, cost estimate credible accident and efficiency assessment: Part 1, Energy Research Corporation battery design: Final report for the period September 1978-May 1985

    SciTech Connect (OSTI)

    Abraham, J.; Binas, G.; Del Monaco, J.L.; Pandya, D.A.; Sharp, T.E.

    1985-06-05

    This document describes the ERC zinc-bromide battery module as the basic unit in the development of a battery load-leveling facility that will accumulate the output of base-load generation during periods of low demand and provide power for periods of high demands. (DLC)

  2. Nested methylation-specific polymerase chain reaction cancer detection method

    DOE Patents [OSTI]

    Belinsky, Steven A.; Palmisano, William A.

    2007-05-08

    A molecular marker-based method for monitoring and detecting cancer in humans. Aberrant methylation of gene promoters is a marker for cancer risk in humans. A two-stage, or "nested" polymerase chain reaction method is disclosed for detecting methylated DNA sequences at sufficiently high levels of sensitivity to permit cancer screening in biological fluid samples, such as sputum, obtained non-invasively. The method is for detecting the aberrant methylation of the p16 gene, O 6-methylguanine-DNA methyltransferase gene, Death-associated protein kinase gene, RAS-associated family 1 gene, or other gene promoters. The method offers a potentially powerful approach to population-based screening for the detection of lung and other cancers.

  3. Geometric and Electronic Structures of the Ni(I) and Methyl-Ni(III)

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

    Intermediates of Methyl-Coenzyme M Reductase 9 Geometric and Electronic Structures of the Ni(I) and Methyl-Ni(III) Intermediates of Methyl-Coenzyme M Reductase Methyl-coenzyme M reductase (MCR) from methanogenic archaea catalyzes the terminal step in biological methane synthesis. Using coenzyme B (CoBSH) as the two-electron donor, MCR reduces methyl-coenzyme M (methyl-SCoM) to form methane and the heterodisulfide product, CoBS-SCoM. MCR contains an essential redox active nickel tetrapyrrolic

  4. Methods for detection of methyl-CpG dinucleotides

    DOE Patents [OSTI]

    Dunn, John J.

    2013-01-29

    The invention provides methods for enriching methyl-CpG sequences from a DNA sample. The method makes use of conversion of cytosine residues to uracil under conditions in which methyl-cytosine residues are preserved. Additional methods of the invention enable to preservation of the context of me-CpG dinucleotides. The invention also provides a recombinant, full length and substantially pure McrA protein (rMcrA) for binding and isolation of DNA fragments containing the sequence 5'-C.sup.MeCpGG-3'. Methods for making and using the rMcrA protein, and derivatives thereof are provided.

  5. Methods for detection of methyl-CpG dinucleotides

    DOE Patents [OSTI]

    Dunn, John J.

    2012-09-11

    The invention provides methods for enriching methyl-CpG sequences from a DNA sample. The method makes use of conversion of cytosine residues to uracil under conditions in which methyl-cytosine residues are preserved. Additional methods of the invention enable to preservation of the context of me-CpG dinucleotides. The invention also provides a recombinant, full length and substantially pure McrA protein (rMcrA) for binding and isolation of DNA fragments containing the sequence 5'-C.sup.MeCpGG-3'. Methods for making and using the rMcrA protein, and derivatives thereof are provided.

  6. Methods for detection of methyl-CpG dinucleotides

    DOE Patents [OSTI]

    Dunn, John J

    2013-11-26

    The invention provides methods for enriching methyl-CpG sequences from a DNA sample. The method makes use of conversion of cytosine residues to uracil under conditions in which methyl-cytosine residues are preserved. Additional methods of the invention enable to preservation of the context of me-CpG dinucleotides. The invention also provides a recombinant, full length and substantially pure McrA protein (rMcrA) for binding and isolation of DNA fragments containing the sequence 5'-C.sup.MeCpGG-3'. Methods for making and using the rMcrA protein, and derivatives thereof are provided.

  7. Low Temperature Autoignition of C8H16O2 Ethyl and Methyl Esters...

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

    Temperature Autoignition of C8H16O2 Ethyl and Methyl Esters in a Motored Engine Low Temperature Autoignition of C8H16O2 Ethyl and Methyl Esters in a Motored Engine qThe alkyl chain ...

  8. Infant sex-specific placental cadmium and DNA methylation associations

    SciTech Connect (OSTI)

    Mohanty, April F.; Farin, Fred M.; Bammler, Theo K.; MacDonald, James W.; Afsharinejad, Zahra; Burbacher, Thomas M.; Siscovick, David S.; and others

    2015-04-15

    Background: Recent evidence suggests that maternal cadmium (Cd) burden and fetal growth associations may vary by fetal sex. However, mechanisms contributing to these differences are unknown. Objectives: Among 24 maternal-infant pairs, we investigated infant sex-specific associations between placental Cd and placental genome-wide DNA methylation. Methods: We used ANOVA models to examine sex-stratified associations of placental Cd (dichotomized into high/low Cd using sex-specific Cd median cutoffs) with DNA methylation at each cytosine-phosphate-guanine site or region. Statistical significance was defined using a false discovery rate cutoff (<0.10). Results: Medians of placental Cd among females and males were 5 and 2 ng/g, respectively. Among females, three sites (near ADP-ribosylation factor-like 9 (ARL9), siah E3 ubiquitin protein ligase family member 3 (SIAH3), and heparin sulfate (glucosamine) 3-O-sulfotransferase 4 (HS3ST4) and one region on chromosome 7 (including carnitine O-octanoyltransferase (CROT) and TP5S target 1 (TP53TG1)) were hypomethylated in high Cd placentas. Among males, high placental Cd was associated with methylation of three sites, two (hypomethylated) near MDS1 and EVI1 complex locus (MECOM) and one (hypermethylated) near spalt-like transcription factor 1 (SALL1), and two regions (both hypomethylated, one on chromosome 3 including MECOM and another on chromosome 8 including rho guanine nucleotide exchange factor (GEF) 10 (ARHGEF10). Differentially methylated sites were at or close to transcription start sites of genes involved in cell damage response (SIAH3, HS3ST4, TP53TG1) in females and cell differentiation, angiogenesis and organ development (MECOM, SALL1) in males. Conclusions: Our preliminary study supports infant sex-specific placental Cd-DNA methylation associations, possibly accounting for previously reported differences in Cd-fetal growth associations across fetal sex. Larger studies are needed to replicate and extend these findings. Such investigations may further our understanding of epigenetic mechanisms underlying maternal Cd burden with suboptimal fetal growth associations. - Highlights: • We examine sex-specific placental-Cd and -genome-wide DNA methylation associations. • In females, associated sites were at/near genes involved in cell damage response. • In males, associated sites were at/near angiogenesis and organ development genes. • Our study supports infant sex-specific placental Cd-DNA methylation associations.

  9. Phase 1 Methyl Iodide Deep-Bed Adsorption Tests

    SciTech Connect (OSTI)

    Nick Soelberg; Tony Watson

    2014-08-01

    Nuclear fission results in the production of fission products (FPs) and activation products including iodine-129, which could evolve into used fuel reprocessing facility off-gas systems, and could require off-gas control to limit air emissions to levels within acceptable emission limits. Research, demonstrations, and some reprocessing plant experience have indicated that diatomic iodine can be captured with efficiencies high enough to meet regulatory requirements. Research on the capture of organic iodides has also been performed, but to a lesser extent [Jubin 2012b]. Several questions remain open regarding the capture of iodine bound in organic compounds. Deep-bed methyl iodide adsorption testing has progressed according to a multi-laboratory methyl iodide adsorption test plan. This report summarizes the first phase of methyl iodide adsorption work performed according to this test plan using the deep-bed iodine adsorption test system at the Idaho National Laboratory (INL), performed during Fiscal Year (FY) 2013 and early FY-2014. Testing has been performed to address questions posed in the test plan, and followed the testing outline in the test plan. Tests established detection limits, developed procedures for sample analysis with minimal analytical interferences, and confirmed earlier results that show that the methyl iodide reacts when in contact with the AgZ sorbent, and not significantly in the gas flow upstream of the sorbent. The reaction(s) enable separation of the iodine from the organic moiety, so that the iodine can chemisorb onto the sorbent. The organic moiety can form other compounds, some of which are organic compounds that are detected and can be tentatively identified using GC-FID and GCMS. Test results also show that other gas constituents (NOx and/or H2O) can affect the methyl iodide reactions. With NOx and H2O present in the gas stream, the majority of uncaptured iodine exiting iodine-laden sorbent beds is in the form of I2 or HI, species that are soluble in NaOH scrubbing solution for iodine analysis. But when NOx and H2O are not present, then the majority of the uncaptured iodine exiting iodine-laden sorbent is in the form of methyl iodide. Methyl iodide adsorption efficiencies have been high enough so that initial DFs exceed 1,000 to 10,000. The methyl iodide mass transfer zone depths are estimated at 4-8 inches, possibly deeper than mass transfer zone depths estimated for I2 adsorption on AgZ. Additional deep-bed testing and analyses are recommended to (a) expand the data base for methyl iodide adsorption under various conditions specified in the methyl iodide test plan, and (b) provide more data for evaluating organic iodide reactions and reaction byproducts for different potential adsorption conditions.

  10. Chemically induced Parkinson's disease: intermediates in the oxidation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl-pyridinium ion

    SciTech Connect (OSTI)

    Chacon, J.N.; Chedekel, M.R.; Land, E.J.; Truscott, T.G.

    1987-04-29

    Various unstable intermediate oxidation states have been postulated in the metabolic activation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl pyridinium ion. We now report the first direct observation of these free radical intermediates by pulse radiolysis and flash photolysis. Studies are described of various reactions of such species, in particular with dopamine whose autoxidation to dopamine quinone is reported to be potentiated by 1-methyl-4-phenyl-1,2,3, 6-tetrahydropyridine.

  11. SYNTHESIS OF METHYL METHACRYLATE FROM COAL-DERIVED SYNGAS

    SciTech Connect (OSTI)

    Makarand R. Gogate; James J. Spivey; Joseph R. Zoeller; Richard D. Colberg; Gerald N. Choi; Samuel S. Tam

    1999-04-21

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. The research team has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, we are currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. Over the last quarter (January-March/99), in-situ formaldehyde generation and condensation with methyl propionate were tested over various catalysts and reaction conditions. The patent application is in preparation and the results are retained for future reports.

  12. Tropospheric oxidation mechanism of dimethyl ether and methyl formate

    SciTech Connect (OSTI)

    Good, D.A.; Francisco, J.S.

    2000-02-17

    The oxidation mechanism of dimethyl ether is investigated using ab initio methods. The structure and energetics of reactants, products, and transition structures are determined for all pathways involved in the oxidation mechanism. The detailed pathways leading to the experimentally observed products of dimethyl ether oxidation are presented. The energetics of over 50 species and transition structures involved in the oxidation process are calculated with G2 and G2(MP2) energies. The principal pathway following the initial attack of dimethyl ether (CH{sub 3}OCH{sub 3}) by the OH radical is the formation of the methoxymethyl radical (CH{sub 2}OCH{sub 3}). Oxidation steps lead to the formation of methyl formate, which is consistent with the experimentally observed products. Oxidation pathways of methyl formate are also considered.

  13. Synthesis of 6-Methyl-9-n-propyldibenzothiophene-4-ol

    SciTech Connect (OSTI)

    Not Available

    1991-10-28

    The material presented here has been described to some extent in Status Reports 12, 13, and 14 and covers the progress toward the synthesis of the modified target molecules 9-isopropyl-4-methoxy-6-methyldibenzothiophene (13) and 9-isopropyl-6-methyldibenzothiophene-4-ol (14). It is divided into three parts: (a) Dehydrogenation experiments On tetrahydrodibenzothiophene 12. (b) methoxyl methyl cleavage of 13 to 14 using boron tribromide. (c) isolation and purification of methoxydibenzothiophene 13.

  14. FY-2015 Methyl Iodide Deep-Bed Adsorption Test Report

    SciTech Connect (OSTI)

    Soelberg, Nicholas Ray; Watson, Tony Leroy

    2015-09-30

    Nuclear fission produces fission and activation products, including iodine-129, which could evolve into used fuel reprocessing facility off-gas systems, and could require off-gas control to limit air emissions to levels within acceptable emission limits. Deep-bed methyl iodide adsorption testing has continued in Fiscal Year 2015 according to a multi-laboratory methyl iodide adsorption test plan. Updates to the deep-bed test system have also been performed to enable the inclusion of evaporated HNO3 and increased NO2 concentrations in future tests. This report summarizes the result of those activities. Test results showed that iodine adsorption from gaseous methyl iodide using reduced silver zeolite (AgZ) resulted in initial iodine decontamination factors (DFs, ratios of uncontrolled and controlled total iodine levels) under 1,000 for the conditions of the long-duration test performed this year (45 ppm CH3I, 1,000 ppm each NO and NO2, very low H2O levels [3 ppm] in balance air). The mass transfer zone depth exceeded the cumulative 5-inch depth of 4 bed segments, which is deeper than the 2-4 inch depth estimated for the mass transfer zone for adsorbing I2 using AgZ in prior deep-bed tests. The maximum iodine adsorption capacity for the AgZ under the conditions of this test was 6.2% (6.2 g adsorbed I per 100 g sorbent). The maximum Ag utilization was 51%. Additional deep-bed testing and analyses are recommended to (a) expand the data base for methyl iodide adsorption and (b) provide more data for evaluating organic iodide reactions and reaction byproducts for different potential adsorption conditions.

  15. Methyl aryl ethers from coal liquids as gasoline extenders and octane improvers

    SciTech Connect (OSTI)

    Singerman, G.M.

    1980-11-01

    A mixture of methyl aryl ethers derived from the phenols present in direct liquefaction coal liquids shows considerable promise as a gasoline blending agent and octane improver. The mixture of methyl aryl ethers was blended at five volume percent with a commercial, unleaded gasoline. The properties and performance of the blend in a variety of laboratory and automotive tests is reported. The tests show that the mixture of methyl aryl ethers improves gasoline octane without degrading other gasoline properties.

  16. The Structural Basis for Tight Control of PP2A Methylation and Function by

    Office of Scientific and Technical Information (OSTI)

    LCMT-1 (Journal Article) | SciTech Connect The Structural Basis for Tight Control of PP2A Methylation and Function by LCMT-1 Citation Details In-Document Search Title: The Structural Basis for Tight Control of PP2A Methylation and Function by LCMT-1 Proper formation of protein phosphatase 2A (PP2A) holoenzymes is essential for the fitness of all eukaryotic cells. Carboxyl methylation of the PP2A catalytic subunit plays a critical role in regulating holoenzyme assembly; methylation is

  17. Vacuum ultraviolet and infrared spectra of condensed methyl acetate on cold astrochemical dust analogs

    SciTech Connect (OSTI)

    Sivaraman, B.; Nair, B. G.; Mason, N. J.; Lo, J.-I.; Cheng, B.-M.; Kundu, S.; Davis, D.; Prabhudesai, V.; Krishnakumar, E.; Raja Sekhar, B. N.

    2013-12-01

    Following the recent report of the first identification of methyl acetate (CH{sub 3}COOCH{sub 3}) in the interstellar medium (ISM), we have carried out vacuum ultraviolet (VUV) and infrared (IR) spectroscopy studies on methyl acetate from 10 K until sublimation in an ultrahigh vacuum chamber simulating astrochemical conditions. We present the first VUV and IR spectra of methyl acetate relevant to ISM conditions. Spectral signatures clearly showed molecular reorientation to have started in the ice by annealing the amorphous ice formed at 10 K. An irreversible phase change from amorphous to crystalline methyl acetate ice was found to occur between 110 K and 120 K.

  18. Exploring the roles of DNA methylation in the metal-reducing bacterium Shewanella oneidensis MR-1

    SciTech Connect (OSTI)

    Bendall, Matthew L.; Luong, Khai; Wetmore, Kelly M.; Blow, Matthew; Korlach, Jonas; Deutschbauer, Adam; Malmstrom, Rex

    2013-08-30

    We performed whole genome analyses of DNA methylation in Shewanella 17 oneidensis MR-1 to examine its possible role in regulating gene expression and 18 other cellular processes. Single-Molecule Real Time (SMRT) sequencing 19 revealed extensive methylation of adenine (N6mA) throughout the 20 genome. These methylated bases were located in five sequence motifs, 21 including three novel targets for Type I restriction/modification enzymes. The 22 sequence motifs targeted by putative methyltranferases were determined via 23 SMRT sequencing of gene knockout mutants. In addition, we found S. 24 oneidensis MR-1 cultures grown under various culture conditions displayed 25 different DNA methylation patterns. However, the small number of differentially 26 methylated sites could not be directly linked to the much larger number of 27 differentially expressed genes in these conditions, suggesting DNA methylation is 28 not a major regulator of gene expression in S. oneidensis MR-1. The enrichment 29 of methylated GATC motifs in the origin of replication indicate DNA methylation 30 may regulate genome replication in a manner similar to that seen in Escherichia 31 coli. Furthermore, comparative analyses suggest that many 32 Gammaproteobacteria, including all members of the Shewanellaceae family, may 33 also utilize DNA methylation to regulate genome replication.

  19. Unexpected methyl migrations of ethanol dimer under synchrotron VUV radiation

    SciTech Connect (OSTI)

    Xiao, Weizhan; Hu, Yongjun E-mail: lssheng@ustc.edu.cn; Li, Weixing; Guan, Jiwen; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi E-mail: lssheng@ustc.edu.cn

    2015-01-14

    While methyl transfer is well known to occur in the enzyme- and metal-catalyzed reactions, the methyl transfer in the metal-free organic molecules induced by the photon ionization has been less concerned. Herein, vacuum ultraviolet single photon ionization and dissociation of ethanol dimer are investigated with synchrotron radiation photoionization mass spectroscopy and theoretical methods. Besides the protonated clusters cation (C{sub 2}H{sub 5}OH) ⋅ H{sup +} (m/z = 47) and the β-carbon-carbon bond cleavage fragment CH{sub 2}O ⋅ (C{sub 2}H{sub 5}OH)H{sup +} (m/z = 77), the measured mass spectra revealed that a new fragment (C{sub 2}H{sub 5}OH) ⋅ (CH{sub 3}){sup +} (m/z = 61) appeared at the photon energy of 12.1 and 15.0 eV, where the neutral dimer could be vertically ionized to higher ionic state. Thereafter, the generated carbonium ions are followed by a Wagner-Meerwein rearrangement and then dissociate to produce this new fragment, which is considered to generate after surmounting a few barriers including intra- and inter-molecular methyl migrations by the aid of theoretical calculations. The appearance energy of this new fragment is measured as 11.55 ± 0.05 eV by scanning photoionization efficiency curve. While the signal intensity of fragment m/z = 61 starts to increase, the fragments m/z = 47 and 77 tend to slowly incline around 11.55 eV photon energy. This suggests that the additional fragment channels other than (C{sub 2}H{sub 5}OH) ⋅ H{sup +} and CH{sub 2}O ⋅ (C{sub 2}H{sub 5}OH)H{sup +} have also been opened, which consume some dimer cations. The present report provides a clear description of the photoionization and dissociation processes of the ethanol dimer in the range of the photon energy 12-15 eV.

  20. High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes

    SciTech Connect (OSTI)

    Sarathy, S M; Westbrook, C K; Pitz, W J; Mehl, M

    2011-03-01

    Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed high temperature chemical kinetic mechanism for n-octane and three lightly branched isomers octane (i.e., 2-methylheptane, 3-methylheptane, and 2,5-dimethylhexane). The model is validated against experimental data from a variety of fundamental combustion devices. This new model is used to show how the location and number of methyl branches affects fuel reactivity including laminar flame speed and species formation.

  1. Methyl-CpG island-associated genome signature tags

    DOE Patents [OSTI]

    Dunn, John J

    2014-05-20

    Disclosed is a method for analyzing the organismic complexity of a sample through analysis of the nucleic acid in the sample. In the disclosed method, through a series of steps, including digestion with a type II restriction enzyme, ligation of capture adapters and linkers and digestion with a type IIS restriction enzyme, genome signature tags are produced. The sequences of a statistically significant number of the signature tags are determined and the sequences are used to identify and quantify the organisms in the sample. Various embodiments of the invention described herein include methods for using single point genome signature tags to analyze the related families present in a sample, methods for analyzing sequences associated with hyper- and hypo-methylated CpG islands, methods for visualizing organismic complexity change in a sampling location over time and methods for generating the genome signature tag profile of a sample of fragmented DNA.

  2. Global prevalence and distribution of genes and microorganisms involved in mercury methylation

    SciTech Connect (OSTI)

    Podar, Mircea; Gilmour, C C; Brandt, Craig C; Bullock, Allyson L; Brown, Steven D; Crable, Bryan R; Palumbo, Anthony Vito; Somenahally, Anil C; Elias, Dwayne A

    2015-01-01

    Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in nature without making explicit rate measurements. We queried hgcAB diversity and distribution in all available microbial metagenomes, encompassing most environments. The genes were found in nearly all anaerobic, but not in aerobic, environments including oxygenated layers of the open ocean. Critically, hgcAB was effectively absent in ~1500 human microbiomes, suggesting a low risk of endogenous MeHg production. New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones , soils, sediments, and extreme environments, suggesting multiple routes for MeHg entry into food webs. Several new taxonomic groups potentially capable of Hg-methylation emerged, including lineages having no cultured representatives. We begin to address long-standing evolutionary questions about Hg-methylation and ancient carbon fixation mechanisms while generating a new global view of Hg-methylation potential.

  3. Global prevalence and distribution of genes and microorganisms involved in mercury methylation

    SciTech Connect (OSTI)

    Podar, Mircea; Gilmour, C. C.; Brandt, Craig C.; Soren, Allyson; Brown, Steven D.; Crable, Bryan R.; Palumbo, Anthony Vito; Somenahally, Anil C.; Elias, Dwayne A.

    2015-01-01

    Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in nature without making explicit rate measurements. We first queried hgcAB diversity and distribution in all available microbial metagenomes, encompassing most environments. The genes were found in nearly all anaerobic, but not in aerobic, environments including oxygenated layers of the open ocean. Critically, hgcAB was effectively absent in ~1500 human microbiomes, suggesting a low risk of endogenous MeHg production. New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones, soils, sediments, and extreme environments, suggesting multiple routes for MeHg entry into food webs. Several new taxonomic groups potentially capable of Hg-methylation emerged, including lineages having no cultured representatives. We then begin to address long-standing evolutionary questions about Hg-methylation and ancient carbon fixation mechanisms while generating a new global view of Hg-methylation potential.

  4. SYNTHESIS OF METHYL METHACRYLATE FROM COAL-DERIVED SYNGAS

    SciTech Connect (OSTI)

    BEN W.-L. JANG; GERALD N. CHOI; JAMES J. SPIVEY; JOSPEH R. ZOELLER; RICHARD D. COLBERG

    1999-01-20

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. The research team has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, we are currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. Over the last quarter(Oct.-Dec./98), we have investigated the condensation between methyl propionate and formaldehyde (MP/HCHO=4.5/1) at various reaction temperatures(280-360EC) over 5%, 10%, and 20% Nb O /SiO catalysts. The conversion of HCHO increases with reaction 2 5 2 temperature and niobium loading. MMA+MAA selectivity goes through a maximum with the temperature over both 10% and 20% Nb O /SiO . The selectivities to MMA+MAA are 67.2%, 2 5 2 72.3%and 58.1% at 320EC over 5%, 10%, 20% Nb O /SiO , respectively. However, the 2 5 2 conversion of formaldehyde decreases rapidly with time on stream. The results suggest that silica supported niobium catalysts are active and selective for condensation of MP with HCHO, but deactivation needs to be minimized for the consideration of commercial application. We have preliminarily investigated the partial oxidation of dimethyl ether(DME) over 5% Nb O /SiO catalyst. Reactant gas mixture of 0.1% DME, 0.1% O and balance nitrogen is 2 5 2 2 studied with temperature ranging from 200°C to 500°C. The conversion of DME first increases with temperature reaching an maximum at 400°C then decreases. The selectivity to HCHO also increases with reaction temperature first. But the selectivity to HCHO decreases at temperature above 350°C accompanied by the increasing selectivity to CO . The results suggest that silica 2 supported niobium catalysts are active for partial oxidation of DME to HCHO. Best temperatures for partial oxidation are between 300 and 400°C. A short paper submitted to the ACS National Meeting at Anaheim(March 1999) was accepted for oral presentation. The title is �Catalytic Synthesis of Methacrylates over Silica Supported Niobium Catalysts� and will appear in the ACS preprints.

  5. SYNTHESIS OF METHYL METHACRYLATE FROM COAL-DERIVED SYNGAS

    SciTech Connect (OSTI)

    Makarand R. Gogate; James J. Spivey; Joseph R. Zoeller; Richard D. Colberg; Gerald N. Choi

    1999-07-19

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. The research team has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, we are currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. During the April-June quarter(04-06/99) the first in-situ formaldehyde generation from DME and condensation with methyl propionate is demonstrated and the results are summarized. The supported niobium catalyst shows better condensation activity, but supported tungsten catalyst has higher formaldehyde selectivity. The project team has also completed a 200-hour long term test of PA-HCHO condensation over 30% Nb{sub 2}O{sub 5}/SiO{sub 2}. Three activity cycles and two regeneration cycles were carried out. 30% Nb{sub 2}O{sub 5}/SiO{sub 2} showed similar MAA yields as 10% Nb{sub 2}O{sub 5}/SiO{sub 2} at 300 C. However, the deactivation appears to be slower with 30% Nb{sub 2}O{sub 5}/SiO{sub 2} than 10% Nb{sub 2}O{sub 5}/SiO{sub 2}. An detailed economic analysis of PA-HCHO condensation process for a 250 million lb/yr MMA plant is currently studied by Bechtel. Using the Amoco data-based azeotropic distillation model as the basis, an ASPEN flow sheet model was constructed to simulate the formaldehyde and propionic acid condensation processing section based on RTI's design data. The RTI MAA effluent azeotropic distillation column was found to be much more difficult to converge. The presence of non-condensible gases along with the byproduct DEK (both of which were not presented in Amoco's data) appear to the culprits.

  6. Thermochemistry of C-O, (CO)-O, and (CO)-C bond breaking in fatty acid methyl esters

    SciTech Connect (OSTI)

    Osmont, Antoine; Yahyaoui, Mohammed; Catoire, Laurent; Goekalp, Iskender; Swihart, Mark T.

    2008-10-15

    Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C-O, (CO)-O, and (CO)-C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C-C and C-H bond scissions in these FAMEs, derived using this same protocol. (author)

  7. Synthesis of Methyl Methacrylate from Coal-Derived Syngas

    SciTech Connect (OSTI)

    Gerald N. Choi; James J. Spivey; Jospeh R. Zoeller; Makarand R. Gogate; Richard D. Colberg; Samuel S. Tam

    1998-04-17

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. RTI has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, RTI is currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. Over the last month, RTI has finalized the design of a fixed-bed microreactor system for DME partial oxidation reactions. RTI incorporated some design changes to the feed blending system, so as to be able to blend varying proportions of DME and oxygen. RTI has also examined the flammability limits of DME-air mixtures. Since the lower flammability limit of DME in air is 3.6 volume percent, RTI will use a nominal feed composition of 1.6 percent in air, which is less than half the lower explosion limit for DME-air mixtures. This nominal feed composition is thus considered operationally safe, for DME partial oxidation reactions. RTI is also currently developing an analytical system for DME partial oxidation reaction system.

  8. Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin...

    Office of Scientific and Technical Information (OSTI)

    Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA Citation Details In-Document Search Title: Optimized End-Stacking ...

  9. The Structural Basis for Tight Control of PP2A Methylation and...

    Office of Scientific and Technical Information (OSTI)

    The Structural Basis for Tight Control of PP2A Methylation and Function by LCMT-1 Citation Details In-Document Search Title: The Structural Basis for Tight Control of PP2A ...

  10. Effects of nickel, chromate, and arsenite on histone 3 lysine methylation

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Effects of nickel, chromate, and arsenite on histone 3 lysine methylation Citation Details In-Document Search Title: Effects of nickel, chromate, and arsenite on histone 3 lysine methylation Occupational exposure to nickel (Ni), chromium (Cr), and arsenic (As) containing compounds has been associated with lung cancer and other adverse health effects. Their carcinogenic properties may be attributable in part, to activation and/or repression of gene

  11. Modulation of histone methylation and MLH1 gene silencing by hexavalent

    Office of Scientific and Technical Information (OSTI)

    chromium (Journal Article) | SciTech Connect Modulation of histone methylation and MLH1 gene silencing by hexavalent chromium Citation Details In-Document Search Title: Modulation of histone methylation and MLH1 gene silencing by hexavalent chromium Hexavalent chromium [Cr(VI)] is a mutagen and carcinogen, and occupational exposure can lead to lung cancers and other adverse health effects. Genetic changes resulting from DNA damage have been proposed as an important mechanism that mediates

  12. State Restrictions on Methyl Tertiary Butyl Ether (released in AEO2006)

    Reports and Publications (EIA)

    2006-01-01

    By the end of 2005, 25 states had barred, or passed laws banning, any more than trace levels of methyl tertiary butyl ether (MTBE) in their gasoline supplies, and legislation to ban MTBE was pending in 4 others. Some state laws address only MTBE; others also address ethers such as ethyl tertiary butyl ether (ETBE) and tertiary amyl methyl ether (TAME). Annual Energy Outlook 2006 assumes that all state MTBE bans prohibit the use of all ethers for gasoline blending.

  13. Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX

    Office of Scientific and Technical Information (OSTI)

    for Human Telomeric G-Quadruplex DNA (Journal Article) | SciTech Connect Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA Citation Details In-Document Search Title: Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA Authors: Nicoludis, John M. ; Miller, Stephen T. ; Jeffrey, Philip D. ; Barrett, Steven P. ; Rablen, Paul R. ; Lawton, Thomas J. ; Yatsunyk, Liliya A. [1] ;

  14. Radio-methyl vorozole and methods for making and using the same

    DOE Patents [OSTI]

    Kim, Sung Won; Biegon, Anat; Fowler, Joanna S.

    2014-08-05

    Radiotracer vorozole compounds for in vivo and in vitro assaying, studying and imaging cytochrome P450 aromatase enzymes in humans, animals, and tissues and methods for making and using the same are provided. [N-radio-methyl] vorozole substantially separated from an N-3 radio-methyl isomer of vorozole is provided. Separation is accomplished through use of chromatography resins providing multiple mechanisms of selectivity.

  15. Radio-methyl vorozole and methods for making and using the same

    DOE Patents [OSTI]

    Kim, Sung Won; Biegon, Anat; Fowler, Joanna S.

    2014-08-12

    Radiotracer vorozole compounds for in vivo and in vitro assaying, studying and imaging cytochrome P450 aromatase enzymes in humans, animals, and tissues and methods for making and using the same are provided. [N-radio-methyl] vorozole substantially separated from an N-3 radio-methyl isomer of vorozole is provided. Separation is accomplished through use of chromatography resins providing multiple mechanisms of selectivity.

  16. Determination of Total Lipids as Fatty Acid Methyl Esters (FAME) by in situ

    Office of Scientific and Technical Information (OSTI)

    Transesterification: Laboratory Analytical Procedure (LAP) (Technical Report) | SciTech Connect Determination of Total Lipids as Fatty Acid Methyl Esters (FAME) by in situ Transesterification: Laboratory Analytical Procedure (LAP) Citation Details In-Document Search Title: Determination of Total Lipids as Fatty Acid Methyl Esters (FAME) by in situ Transesterification: Laboratory Analytical Procedure (LAP) This procedure is based on a whole biomass transesterification of lipids to fatty acid

  17. Experimental and Kinetic Modeling Study of Extinction and Ignition of Methyl Decanoate in Laminar Nonpremixed Flows

    SciTech Connect (OSTI)

    Seshadri, K; Lu, T; Herbinet, O; Humer, S; Niemann, U; Pitz, W J; Law, C K

    2008-01-09

    Methyl decanoate is a large methyl ester that can be used as a surrogate for biodiesel. In this experimental and computational study, the combustion of methyl decanoate is investigated in nonpremixed, nonuniform flows. Experiments are performed employing the counterflow configuration with a fuel stream made up of vaporized methyl decanoate and nitrogen, and an oxidizer stream of air. The mass fraction of fuel in the fuel stream is measured as a function of the strain rate at extinction, and critical conditions of ignition are measured in terms of the temperature of the oxidizer stream as a function of the strain rate. It is not possible to use a fully detailed mechanism for methyl decanoate to simulate the counterflow flames because the number of species and reactions is too large to employ with current flame codes and computer resources. Therefore a skeletal mechanism was deduced from a detailed mechanism of 8555 elementary reactions and 3036 species using 'directed relation graph' method. This skeletal mechanism has only 713 elementary reactions and 125 species. Critical conditions of ignition were calculated using this skeletal mechanism and are found to agree well with experimental data. The predicted strain rate at extinction is found to be lower than the measurements. In general, the methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.

  18. Synthesis of Methyl Methacrylate From Coal-Derived Syngas

    SciTech Connect (OSTI)

    Ben W.-L. Jang; Gerald N. Choi; James J. Spivey; Jospeh R. Zoeller; Richard D. Colberg; Samuel S. Tam

    1998-07-27

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. RTI has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, RTI is currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. Over the last quarter(April-June, 1998), RTI has modified the reactor system including a new preheater and new temperature settings for the preheater. Continuous condensation of formaldehyde with propionic acid were carried out over 10% Nb O /SiO at 300°C without 2 5 2 interruption. Five activity and four regeneration cycles have been completed without plugging or material balance problems. The results show that 10% Nb O /SiO deactivates slowly with time 2 5 2 but can be regenerated, at least four times, to 100% of its original activity with 2% O in nitrogen 2 at 400°C. The cycles continue with consistent 90-95% of carbon balance. The reaction is scheduled to complete with 6 activity cycles and 5 regenerations. Used catalysts will be analyzed with TGA and XPS to determine bulk and surface coke content and coke properties. RTI will start the investigation of effects of propionic acid/formaldehyde ratio on reaction activity and product selectivity over 20% Nb O /SiO catalysts.

  19. Vapor pressures of methyl tert-butyl ether, ethyl tert-butyl ether, isopropyl tert-butyl ether, tert-amyl methyl ether, and tert-amyl ethyl ether

    SciTech Connect (OSTI)

    Kraehenbuehl, M.A.; Gmehling, J. . Technische Chemie)

    1994-10-01

    The vapor pressures of methyl tert-butyl ether, ethyl tert-butyl ether, isopropyl tert-butyl ether, tert-amyl methyl ether, and tert-amyl ethyl ether were measured by ebulliometry or the static method in the pressure ranges 14--102 and 3--835 kPa (methyl tert-butyl ether), respectively. The data were correlated using the Antoine and Wagner equations. The experimental data of methyl tert-butyl ether and ethyl tert-butyl ether were compared with data available in the literature.

  20. SYNTHESIS OF METHYL METHACRYLATE FROM COAL-DERIVED SYNGAS

    SciTech Connect (OSTI)

    BEN W.-L. JANG; GERALD N. CHOI; JAMES J. SPIVEY; JOSPEH R. ZOELLER; RICHARD D. COLBERG

    1998-10-20

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel three-step process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of the steps of synthesis of a propionate, its condensation with formaldehyde to form methacrylic acid (MAA), and esterification of MAA with methanol to produce MMA. RTI has completed the research on the three-step methanol-based route to MMA. Under an extension to the original contract, RTI is currently evaluating a new DME-based process for MMA. The key research need for DME route is to develop catalysts for DME partial oxidation reactions and DME condensation reactions. Over the last quarter (July-September, 1998), the project team has completed the continuous condensation of formaldehyde with propionic acid over 10% Nb{sub 2}O{sub 5}/SiO{sub 2} at 300 C. Six activity and five regeneration cycles have been completed. The results show that 10% Nb{sub 2}O{sub 5}/SiO{sub 2} deactivates slowly with time but can be regenerated to its original activity with 2% O{sub 2} in nitrogen over night at 400 C. We have investigated the effects of regeneration, propionic acid/formaldehyde ratio (PA/HCHO = 4.5/1 to 1.5/1) and reaction temperature(280-300 C) on reaction activity and product selectivity over 20% Nb{sub 2}O{sub 5}/SiO{sub 2} catalysts. The regeneration effect on 20% Nb{sub 2}O{sub 5}/SiO{sub 2} is similar to the effect on 10% Nb{sub 2}O{sub 5}/SiO{sub 2}. The regeneration can bring the deactivated catalyst to its original activity. However, the selectivity to MAA decreases with regeneration while the selectivity to DEK and CO{sub 2} increases. When PA/HCHO ratio is decreased from 4.5/1 to 2.25/1 then to 1.5/1 at 300 C the MAA yield decreases but the MAA selectivity first increases then decreases. Decreasing the reaction temperature from 300 C to 280 C decreases the MAA yield from 39.5% to 30.7% but increases the MAA selectivity from 73.7% to 82.2%. The results indicate that both temperature and PA/HCHO ratio are important parameters to optimize the economic of the condensation between propionic acid and formaldehyde.

  1. Synthesis Of [2h, 13c] And [2h3, 13c]Methyl Aryl Sulfides

    DOE Patents [OSTI]

    Martinez, Rodolfo A.; Alvarez, Marc A.; Silks, III, Louis A.; Unkefer, Clifford J.

    2004-03-30

    The present invention is directed to labeled compounds, [.sup.2 H.sub.1, .sup.13 C], [.sup.2 H.sub.2, .sup.13 C] and [.sup.2 H.sub.3, .sup.13 C]methyl aryl sulfides wherein the .sup.13 C methyl group attached to the sulfur of the sulfide includes exactly one, two or three deuterium atoms and the aryl group is selected from the group consisting of 1-naphthyl, substituted 1-naphthyl, 2-naphthyl, substituted 2-naphthyl, and phenyl groups with the structure ##STR1## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4, and R.sub.5 are each independently, hydrogen, a C.sub.1 -C.sub.4 lower alkyl, a halogen, an amino group from the group consisting of NH.sub.2, NHR and NRR' where R and R' are each a C.sub.1 -C.sub.4 lower alkyl, a phenyl, or an alkoxy group. The present invention is also directed to processes of preparing [.sup.2 H.sub.1, .sup.13 C], [.sup.2 H.sub.2,.sup.13 C] and [.sup.2 H.sub.3, .sup.13 C]methyl aryl sulfides wherein the .sup.13 C methyl group attached to the sulfur of the sulfide includes exactly one, two or three deuterium atoms. The present invention is also directed to the labeled compounds of [.sup.2 H.sub.1, .sup.13 C]methyl iodide and [.sup.2 H.sub.2, .sup.13 C]methyl iodide.

  2. Polylactide?Poly(6-methyl-[espilson]-caprolactone)?Polylactide Thermoplastic Elastomers

    SciTech Connect (OSTI)

    Martello, Mark T.; Hillmyer, Marc A.

    2012-11-14

    Amorphous ABA type block aliphatic polyesters can be useful as degradable and biorenewable thermoplastic elastomers. These materials can be prepared by sequential ring-opening transesterification polymerization (ROTEP) reactions and can exhibit a range of physical properties and morphologies. In this work a set of amorphous polylactide-poly(6-methyl-{epsilon}-caprolactone)-polylactide aliphatic polyester ABA triblock copolymers were prepared by consecutive controlled ring-opening polymerizations. Ring-opening polymerization of neat 6-methyl-{epsilon}-caprolactone in the presence of 1,4-benzenedimethanol and tin(II) octoate afforded {alpha},{omega}-hydroxyl-terminated poly(6-methyl-{epsilon}-caprolactone). High conversions of 6-methyl-{epsilon}-caprolactone (>96%) afforded polymers with molar masses ranging from 12 to 98 kg mol{sup -1}, depending on monomer-to-initiator ratios, polymers with narrow, monomodal molecular weight distributions. An array of polylactide-poly(6-methyl-{epsilon}-caprolactone)-polylactide triblock copolymers with controlled molecular weights and narrow molecular weight distributions were synthesized using the telechelic poly(6-methyl-{epsilon}-caprolactone) samples as macroinitiators for the ring-opening polymerization of D,L-lactide. The morphological, thermal, and mechanical behaviors of these materials were explored. Several triblocks adopted well-ordered microphase-separated morphologies, and both hexagonally packed cylindrical and lamellar structures were observed. The Flory-Huggins interaction parameter was determined, x(T) = 61.2 T{sup -1} - 0.1, based on the order-to-disorder transition temperatures of two symmetric triblocks using the calculated mean field theory result. The elastomeric mechanical behavior of two high molecular weight triblocks was characterized by tensile and elastic recovery experiments.

  3. The role of DNA methylation in catechol-enhanced erythroid differentiation of K562 cells

    SciTech Connect (OSTI)

    Li, Xiao-Fei; Wu, Xiao-Rong; Xue, Ming; Wang, Yan; Wang, Jie; Li, Yang; Suriguga,; Zhang, Guang-Yao; Yi, Zong-Chun

    2012-11-15

    Catechol is one of phenolic metabolites of benzene in vivo. Catechol is also widely used in pharmaceutical and chemical industries. In addition, fruits, vegetables and cigarette smoke also contain catechol. Our precious study showed that several benzene metabolites (phenol, hydroquinone, and 1,2,4-benzenetriol) inhibited erythroid differentiation of K562 cells. In present study, the effect of catechol on erythroid differentiation of K562 cells was investigated. Moreover, to address the role of DNA methylation in catechol-induced effect on erythroid differentiation in K562 cells, methylation levels of erythroid-specific genes were analyzed by Quantitative MassARRAY methylation analysis platform. Benzidine staining showed that exposure to catechol enhanced hemin-induced hemoglobin accumulation in K562 cells in concentration- and time-dependent manners. The mRNA expression of erythroid specific genes, including ?-globin, ?-globin, ?-globin, erythroid 5-aminolevulinate synthase, erythroid porphobilinogen deaminase, and transcription factor GATA-1 genes, showed a significant concentration-dependent increase in catechol-treated K562 cells. The exposure to catechol caused a decrease in DNA methylation levels at a few CpG sites in some erythroid specific genes including ?-globin, ?-globin and erythroid porphobilinogen deaminase genes. These results indicated that catechol improved erythroid differentiation potency of K562 cells at least partly via up-regulating transcription of some erythroid related genes, and suggested that inhibition of DNA methylation might be involved in up-regulated expression of some erythroid related genes. -- Highlights: ? Catechol enhanced hemin-induced hemoglobin accumulation. ? Exposure to catechol resulted in up-regulated expression of erythroid genes. ? Catechol reduced methylation levels at some CpG sites in erythroid genes.

  4. Experimental study of the oxidation of methyl oleate in a jet-stirred reactor

    SciTech Connect (OSTI)

    Bax, Sarah; Hakka, Mohammed Hichem; Glaude, Pierre-Alexandre; Herbinet, Olivier; Battin-Leclerc, Frederique

    2010-06-15

    The experimental study of the oxidation of a blend containing n-decane and a large unsaturated ester, methyl oleate, was performed in a jet-stirred reactor over a wide range of temperature covering both low and high temperature regions (550-1100 K), at a residence time of 1.5 s, at quasi atmospheric pressure with high dilution in helium (n-decane and methyl oleate inlet mole fractions of 1.48 x 10{sup -3} and 5.2 x 10{sup -4}) and under stoichiometric conditions. The formation of numerous reaction products was observed. At low and intermediate temperatures, the oxidation of the blend led to the formation of species containing oxygen atoms like cyclic ethers, aldehydes and ketones deriving from n-decane and methyl oleate. At higher temperature, these species were not formed anymore and the presence of unsaturated species was observed. Because of the presence of the double bond in the middle of the alkyl chain of methyl oleate, the formation of some specific products was observed. These species are dienes and esters with two double bonds produced from the decomposition paths of methyl oleate and some species obtained from the addition of H-atoms, OH and HO{sub 2} radicals to the double bond. Experimental results were compared with former results of the oxidation of a blend of n-decane and methyl palmitate performed under similar conditions. This comparison allowed highlighting the similarities and the differences in the reactivity and in the distribution of the reaction products for the oxidation of large saturated and unsaturated esters. (author)

  5. Solid-state synthesis, structure and properties of a novel open-framework cadmium selenite bromide: [Cd{sub 10}(SeO{sub 3}){sub 8}Br{sub 4}]·HBr·H{sub 2}O

    SciTech Connect (OSTI)

    Chen, Wen-Tong; Wang, Ming-Sheng; Wang, Guan-E; Chen, Hui-Fen; Guo, Guo-Cong

    2013-08-15

    A novel open-framework cadmium selenite bromide, [Cd{sub 10}(SeO{sub 3}){sub 8}Br{sub 4}]·HBr·H{sub 2}O (1), has been obtained by a solid-state reaction at 450 °C, and the structure has been determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in Pbcm of the orthorhombic system: a=10.882(3), b=16.275(5), c=18.728(6) Å, V=3317(2) Å{sup 3}, R1/wR2=0.0411/0.0659. Compound 1 is characteristic of a novel 3-D open-framework structure, composing {sub ∞}{sup 2}[CdSeO{sub 3}] layers and the pillars of edge-shared CdO{sub 3}Br{sub 2} square pyramids. The lattice water molecules and the HBr molecules locate in the voids of the framework. Optical absorption spectrum of 1 reveals the presence of an optical gap of 1.65 eV. Solid-state photoluminescent study indicates that compound 1 exhibits strong violet emission. TG–DSC measurement shows that compound 1 is thermally stable up to 200 °C. - Graphical abstract: A metal selenite halide has been synthesized and features a 3-D open-framework structure, composing edge-shared CdO{sub 8} decahedra and pillars of edge-sharing pentahedra. UV–vis, TG–DSC and luminescent measurements are also reported. Highlights: • This paper reports a novel cadmium selenite bromide obtained by an intermediate-temperature solid-state reaction. • The title compound is characteristic of a novel 3-D open-framework structure, composing {sub ∞}{sup 2}[CdSeO{sub 3}] layers and the pillars of edge-shared CdO{sub 3}Br{sub 2} square pyramids. • The title compound is thermally stable up to 200 °C. • The title compound has an optical gap of 1.65 eV and exhibits strong violet emission.

  6. Crystal structure of 1-methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea

    SciTech Connect (OSTI)

    Habibi, A. Ghorbani, H. S.; Bruno, G.; Rudbari, H. A.; Valizadeh, Y.

    2013-12-15

    The crystal structure of 1-Methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea (C{sub 9}H{sub 12}N{sub 2}O{sub 5}) has been determined by single crystal X-ray diffraction analysis. The crystals are monoclinic, a = 5.3179(2), b = 18.6394(6), c =10.8124(3) , ? = 100.015(2), Z = 4, sp. gr. P2{sub 1}/c, R = 0.0381 for 2537 reflections with I > 2?(I). Except for C(CH{sub 3}){sub 2} group, the molecule is planar. The structure is stabilized by inter- and intramolecular N-H...O hydrogen bonds and weak C-H...O interactions.

  7. Acute environmental toxicity and persistence of methyl salicylate: A chemical agent simulant. Final report

    SciTech Connect (OSTI)

    Cataldo, D.A.; Ligotke, M.W.; Harvey, S.D.; Fellows, R.J.; Li, S.W.

    1994-06-01

    The interactions of methyl salicylate with plant foliage and soils were assessed using aerosol/vapor exposure methods. Measurements of deposition velocity and residence times for soils and foliar surfaces are reported. Severe plant contact toxicity was observed at foliar mass-loading levels above 4 {mu}g/cm{sup 2} leaf; however, recovery was noted after four to fourteen days. Methyl salicylate has a short-term effect on soil dehydrogenase activity, but not phosphatase activity. Results of the earthworm bioassay indicated only minimal effects on survival.

  8. Enhanced diisobutene production in the presence of methyl tertiary butyl ether

    DOE Patents [OSTI]

    Smith, L.A. Jr.

    1983-03-01

    In the liquid phase reaction of isobutene in the presence of resin cation exchange resins with itself in a C[sub 4] hydrocarbon stream to form dimers, the formation of higher polymers, oligomers, and co-dimer by-products is suppressed by the presence of 0.0001 to 1 mole per mole of isobutene of methyl tertiary butyl ether. 1 fig.

  9. Enhanced diisobutene production in the presence of methyl tertiary butyl ether

    DOE Patents [OSTI]

    Smith, Jr., Lawrence A. (Bellaire, TX)

    1983-01-01

    In the liquid phase reaction of isobutene in the presence of resin cation exchange resins with itself in a C.sub.4 hydrocarbon stream to form dimers, the formation of higher polymers, oligomers, and co-dimer by-products is suppressed by the presence of 0.0001 to 1 mole per mole of isobutene of methyl tertiary butyl ether.

  10. Hydrogen-terminated silicon nanowire photocatalysis: Benzene oxidation and methyl red decomposition

    SciTech Connect (OSTI)

    Lian, Suoyuan; School of Chemical Engineering and Materials, Dalian Polytechnic University, Dalian 116034 ; Tsang, Chi Him A.; Centre of Super Diamond and Advanced Films, City University of Hong Kong, Hong Kong ; Kang, Zhenhui; Liu, Yang; Wong, Ningbew; Lee, Shuit-Tong; Centre of Super Diamond and Advanced Films, City University of Hong Kong, Hong Kong

    2011-12-15

    Graphical abstract: H-SiNWs can catalyze hydroxylation of benzene and degradation of methyl red under visible light irradiation. Highlights: Black-Right-Pointing-Pointer Hydrogen-terminated silicon nanowires were active photocatalyst in the hydroxylation of benzene under light. Black-Right-Pointing-Pointer Hydrogen-terminated silicon nanowires were also effective in the decomposition of methyl red dye. Black-Right-Pointing-Pointer The Si/SiO{sub x} core-shell structure is the main reason of the obtained high selectivity during the hydroxylation. -- Abstract: Hydrogen-terminated silicon nanowires (H-SiNWs) were used as heterogeneous photocatalysts for the hydroxylation of benzene and for the decomposition of methyl red under visible light irradiation. The above reactions were monitored by GC-MS and UV-Vis spectrophotometry, respectively, which shows 100% selectivity for the transformation of benzene to phenol. A complete decomposition of a 2 Multiplication-Sign 10{sup -4} M methyl red solution was achieved within 30 min. The high selectivity for the hydroxylation of benzene and the photodecomposition demonstrate the catalytic activity of ultrafine H-SiNWs during nanocatalysis.

  11. Impaired methylation as a novel mechanism for proteasome suppression in liver cells

    SciTech Connect (OSTI)

    Osna, Natalia A.; White, Ronda L.; Donohue, Terrence M.; Department of Internal Medicine, University of Nebraska Medical Center, Omaha, NE 68105 ; Beard, Michael R.; Tuma, Dean J.; Kharbanda, Kusum K.; Department of Internal Medicine, University of Nebraska Medical Center, Omaha, NE 68105

    2010-01-08

    The proteasome is a multi-catalytic protein degradation enzyme that is regulated by ethanol-induced oxidative stress; such suppression is attributed to CYP2E1-generated metabolites. However, under certain conditions, it appears that in addition to oxidative stress, other mechanisms are also involved in proteasome regulation. This study investigated whether impaired protein methylation that occurs during exposure of liver cells to ethanol, may contribute to suppression of proteasome activity. We measured the chymotrypsin-like proteasome activity in Huh7CYP cells, hepatocytes, liver cytosols and nuclear extracts or purified 20S proteasome under conditions that maintain or prevent protein methylation. Reduction of proteasome activity of hepatoma cell and hepatocytes by ethanol or tubercidin was prevented by simultaneous treatment with S-adenosylmethionine (SAM). Moreover, the tubercidin-induced decline in proteasome activity occurred in both nuclear and cytosolic fractions. In vitro exposure of cell cytosolic fractions or highly purified 20S proteasome to low SAM:S-adenosylhomocysteine (SAH) ratios in the buffer also suppressed proteasome function, indicating that one or more methyltransferase(s) may be associated with proteasomal subunits. Immunoblotting a purified 20S rabbit red cell proteasome preparation using methyl lysine-specific antibodies revealed a 25 kDa proteasome subunit that showed positive reactivity with anti-methyl lysine. This reactivity was modified when 20S proteasome was exposed to differential SAM:SAH ratios. We conclude that impaired methylation of proteasome subunits suppressed proteasome activity in liver cells indicating an additional, yet novel mechanism of proteasome activity regulation by ethanol.

  12. Spectroscopic investigation of the vibrational quasi-continuum arising from internal rotation of a methyl group

    SciTech Connect (OSTI)

    Hougen, J.T.

    1993-12-01

    The goal of this project is to use spectroscopic techniques to investigate in detail phenomena involving the vibrational quasi-continuum in a simple physical system. Acetaldehyde was chosen for the study because: (i) methyl groups have been suggested to be important promotors of intramolecular vibrational relaxation, (ii) the internal rotation of a methyl group is an easily describle large-amplitude motion, which should retain its simple character even at high levels of excitation, and (iii) the aldehyde carbonyl group offers the possibility of both vibrational and electronic probing. The present investigation of the ground electronic state has three parts: (1) understanding the {open_quotes}isolated{close_quotes} internal-rotation motion below, at, and above the top of the torsional barrier, (2) understanding in detail traditional (bond stretching and bending) vibrational fundamental and overtone states, and (3) understanding interactions involving states with multiquantum excitations of at least one of these two kinds of motion.

  13. Activation of water soluble amines by halogens for trapping methyl radioactive iodine from air streams

    DOE Patents [OSTI]

    Deitz, Victor R.; Blachly, Charles H.

    1977-01-01

    Gas adsorbent charcoals impregnated with an aqueous solution of the reaction product of a tertiary amine and elemental iodine or bromine are better than 99 per cent efficient in trapping methyl iodine.sup.131. The chemical addition of iodine or bromine to the tertiary amine molecule increases the efficiency of the impregnated charcoal as a trapping agent, and in conjunction with the high flash point of the tertiary amine raises the ignition temperature of the impregnated charcoal.

  14. Method of recycling lithium borate to lithium borohydride through methyl borate

    DOE Patents [OSTI]

    Filby, Evan E.

    1977-01-01

    This invention provides a method for the recycling of lithium borate to lithium borohydride which can be reacted with water to generate hydrogen for utilization as a fuel. The lithium borate by-product of the hydrogen generation reaction is reacted with hydrogen chloride and water to produce boric acid and lithium chloride. The boric acid and lithium chloride are converted to lithium borohydride through a methyl borate intermediate to complete the recycle scheme.

  15. Durability of Poly(Methyl Methacrylate) Lenses Used in Concentrating Photovoltaic Technology (Revised) (Presentation)

    SciTech Connect (OSTI)

    Miller, D. C.; Carloni, J. D.; Pankow, J. W.; Gjersing, E. L.; To, B.; Packard, C. E.; Kennedy, C. E.; Kurtz, S. R.

    2012-01-01

    Concentrating photovoltaic (CPV) technology recently gained interest based on its expected low levelized cost of electricity, high efficiency, and scalability. Many CPV systems employ Fresnel lenses composed of poly(methyl methacrylate) (PMMA) to obtain a high optical flux density on the cell. The optical and mechanical durability of these lenses, however, is not well established relative to the desired surface life of 30 years. Our research aims to quantify the expected lifetime of PMMA in key market locations (FL, AZ, and CO).

  16. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2, 4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Crystallization of lysozyme with (R)-2-methyl-2, 4-pentanediol produces more ordered crystals and a higher resolution protein structure than crystallization with (S)-2-methyl-2, 4-pentanediol. The results suggest that chiral interactions with chiral additives are important in protein crystal formation. Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2, 4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

  17. Structural basis for recognition of hemi-methylated DNA by the SRA domain of human UHRF1.

    SciTech Connect (OSTI)

    Avvakumov, George V.; Walker, John R.; Xue, Sheng; Li, Yanjun; Duan, Shili; Bronner, Christian; Arrowsmith, Cheryl H.; Dhe-Paganon, Sirano

    2008-11-17

    Epigenetic inheritance in mammals is characterized by high-fidelity replication of CpG methylation patterns during development. UHRF1 (also known as ICBP90 in humans and Np95 in mouse) is an E3 ligase important for the maintenance of global and local DNA methylation in vivo. The preferential affinity of UHRF1 for hemi-methylated DNA over symmetrically methylated DNA by means of its SET and RING-associated (SRA) domain and its association with the maintenance DNA methyltransferase 1 (DNMT1) suggests a role in replication of the epigenetic code. Here we report the 1.7 {angstrom} crystal structure of the apo SRA domain of human UHRF1 and a 2.2 {angstrom} structure of its complex with hemi-methylated DNA, revealing a previously unknown reading mechanism for methylated CpG sites (mCpG). The SRA-DNA complex has several notable structural features including a binding pocket that accommodates the 5-methylcytosine that is flipped out of the duplex DNA. Two specialized loops reach through the resulting gap in the DNA from both the major and the minor grooves to read the other three bases of the CpG duplex. The major groove loop confers both specificity for the CpG dinucleotide and discrimination against methylation of deoxycytidine of the complementary strand. The structure, along with mutagenesis data, suggests how UHRF1 acts as a key factor for DNMT1 maintenance methylation through recognition of a fundamental unit of epigenetic inheritance, mCpG.

  18. Spatial and Functional Relationships Among Pol V-Associated loci, Pol IV-Dependent siRNAs, and Cytosine Methylation in the Arabidopsis Epigenome

    SciTech Connect (OSTI)

    Wierzbicki, A. T.; Cocklin, Ross; Mayampurath, Anoop; Lister, Ryan; Rowley, M. J.; Gregory, Brian D.; Ecker, Joseph R.; Tang, Haixu; Pikaard, Craig S.

    2012-08-15

    Multisubunit RNA polymerases IV and V (Pols IV and V) mediate RNA-directed DNA methylation and transcriptional silencing of retrotransposons and heterochromatic repeats in plants. We identified genomic sites of Pol V occupancy in parallel with siRNA deep sequencing and methylcytosine mapping, comparing wild-type plants with mutants defective for Pol IV, Pol V, or both Pols IV and V. Approximately 60% of Pol V-associated regions encompass regions of 24-nucleotide (nt) siRNA complementarity and cytosine methylation, consistent with cytosine methylation being guided by base-pairing of Pol IV-dependent siRNAs with Pol V transcripts. However, 27% of Pol V peaks do not overlap sites of 24-nt siRNA biogenesis or cytosine methylation, indicating that Pol V alone does not specify sites of cytosine methylation. Surprisingly, the number of methylated CHH motifs, a hallmark of RNA-directed de novo methylation, is similar in wild-type plants and Pol IV or Pol V mutants. In the mutants, methylation is lost at 50%-60% of the CHH sites that are methylated in the wild type but is gained at new CHH positions, primarily in pericentromeric regions. These results indicate that Pol IV and Pol V are not required for cytosine methyltransferase activity but shape the epigenome by guiding CHH methylation to specific genomic sites.

  19. Performance Evaluation of a 4.5 kW (1.3 Refrigeration Tons) Air-Cooled Lithium Bromide/Water Solar Powered (Hot-Water-Fired) Absorption Unit

    SciTech Connect (OSTI)

    Zaltash, Abdolreza; Petrov, Andrei Y; Linkous, Randall Lee; Vineyard, Edward Allan

    2007-01-01

    During the summer months, air-conditioning (cooling) is the single largest use of electricity in both residential and commercial buildings with the major impact on peak electric demand. Improved air-conditioning technology has by far the greatest potential impact on the electric industry compared to any other technology that uses electricity. Thermally activated absorption air-conditioning (absorption chillers) can provide overall peak load reduction and electric grid relief for summer peak demand. This innovative absorption technology is based on integrated rotating heat exchangers to enhance heat and mass transfer resulting in a potential reduction of size, cost, and weight of the "next generation" absorption units. Rotartica Absorption Chiller (RAC) is a 4.5 kW (1.3 refrigeration tons or RT) air-cooled lithium bromide (LiBr)/water unit powered by hot water generated using the solar energy and/or waste heat. Typically LiBr/water absorption chillers are water-cooled units which use a cooling tower to reject heat. Cooling towers require a large amount of space, increase start-up and maintenance costs. However, RAC is an air-cooled absorption chiller (no cooling tower). The purpose of this evaluation is to verify RAC performance by comparing the Coefficient of Performance (COP or ratio of cooling capacity to energy input) and the cooling capacity results with those of the manufacturer. The performance of the RAC was tested at Oak Ridge National Laboratory (ORNL) in a controlled environment at various hot and chilled water flow rates, air handler flow rates, and ambient temperatures. Temperature probes, mass flow meters, rotational speed measuring device, pressure transducers, and a web camera mounted inside the unit were used to monitor the RAC via a web control-based data acquisition system using Automated Logic Controller (ALC). Results showed a COP and cooling capacity of approximately 0.58 and 3.7 kW respectively at 35 C (95 F) design condition for ambient temperature with 40 C (104 F) cooling water temperature. This is in close agreement with the manufacturer data of 0.60 for COP and 3.9 kW for cooling capacity. This study resulted in a complete performance map of RAC which will be used to evaluate the potential benefits of rotating heat exchangers in making the "next-generation" absorption chillers more compact and cost effective without any significant degradation in the performance. In addition, the feasibility of using rotating heat exchangers in other applications will be evaluated.

  20. The interaction of organic adsorbate vibrations with substrate lattice waves in methyl-Si(111)-(1??1)

    SciTech Connect (OSTI)

    Brown, Ryan D.; Hund, Zachary M.; Sibener, S. J.; Campi, Davide; Bernasconi, M.; OLeary, Leslie E.; Lewis, Nathan S.; Benedek, G.

    2014-07-14

    A combined helium atom scattering and density functional perturbation theory study has been performed to elucidate the surface phonon dispersion relations for both the CH{sub 3}-Si(111)-(1??1) and CD{sub 3}-Si(111)-(1??1) surfaces. The combination of experimental and theoretical methods has allowed characterization of the interactions between the low energy vibrations of the adsorbate and the lattice waves of the underlying substrate, as well as characterization of the interactions between neighboring methyl groups, across the entire wavevector resolved vibrational energy spectrum of each system. The Rayleigh wave was found to hybridize with the surface rocking libration near the surface Brillouin zone edge at both the M{sup }-point and K{sup }-point. The calculations indicated that the range of possible energies for the potential barrier to the methyl rotation about the Si-C axis is sufficient to prevent the free rotation of the methyl groups at a room temperature interface. The density functional perturbation theory calculations revealed several other surface phonons that experienced mode-splitting arising from the mutual interaction of adjacent methyl groups. The theory identified a Lucas pair that exists just below the silicon optical bands. For both the CH{sub 3}- and CD{sub 3}-terminated Si(111) surfaces, the deformations of the methyl groups were examined and compared to previous experimental and theoretical work on the nature of the surface vibrations. The calculations indicated a splitting of the asymmetric deformation of the methyl group near the zone edges due to steric interactions of adjacent methyl groups. The observed shifts in vibrational energies of the -CD{sub 3} groups were consistent with the expected effect of isotopic substitution in this system.

  1. Low-lying excited states and nonradiative processes of 9-methyl-2-aminopurine

    SciTech Connect (OSTI)

    Trachsel, Maria A.; Lobsiger, Simon; Schr, Tobias; Leutwyler, Samuel

    2014-01-28

    The UV spectrum of the adenine analogue 9-methyl-2-aminopurine (9M-2AP) is investigated with one- and two-color resonant two-photon ionization spectroscopy at 0.3 and 0.05 cm{sup ?1} resolution in a supersonic jet. The electronic origin at 32252 cm{sup ?1} exhibits methyl torsional subbands that originate from the 0A{sub 1}{sup ??} (l = 0) and 1E{sup ?} (l = 1) torsional levels. These and further torsional bands that appear up to 0{sub 0}{sup 0}+230 cm{sup ?1} allow to fit the threefold (V{sub 3}) barriers of the torsional potentials as |V{sub 3}{sup ??}|=50 cm{sup ?1} in the S{sub 0} and |V{sub 3}{sup ?}|=126 cm{sup ?1} in the S{sub 1} state. Using the B3LYP density functional and correlated approximate second-order coupled cluster CC2 methods, the methyl orientation is calculated to be symmetric relative to the 2AP plane in both states, with barriers of V{sub 3}{sup ??}=20 cm{sup ?1} and V{sub 3}{sup ?}=115 cm{sup ?1}. The 0{sub 0}{sup 0} rotational band contour is 75% in-plane (a/b) polarized, characteristic for a dominantly long-axis {sup 1}??{sup *} excitation. The residual 25% c-axis polarization may indicate coupling of the {sup 1}??{sup *} to the close-lying {sup 1}n?{sup *} state, calculated at 4.00 and 4.01 eV with the CC2 method. However, the CC2 calculated {sup 1}n? oscillator strength is only 6% of that of the {sup 1}??{sup *} transition. The {sup 1}??{sup *} vibronic spectrum is very complex, showing about 40 bands within the lowest 500 cm{sup ?1}. The methyl torsion and the low-frequency out-of-plane ?{sub 1}{sup ?} and ?{sub 2}{sup ?} vibrations are strongly coupled in the {sup 1}??{sup *} state. This gives rise to many torsion-vibration combination bands built on out-of-plane fundamentals, which are without precedence in the {sup 1}??{sup *} spectrum of 9H-2-aminopurine [S. Lobsiger, R. K. Sinha, M. Trachsel, and S. Leutwyler, J. Chem. Phys. 134, 114307 (2011)]. From the Lorentzian broadening needed to fit the 0{sub 0}{sup 0} contour of 9M-2AP, the {sup 1}??{sup *} lifetime is ? ? 120 ps, reflecting a rapid nonradiative transition.

  2. Lithium cycling performance in improved lithium hexafluoroarsenate/2-Methyl tetrahydrofuran electrolytes

    SciTech Connect (OSTI)

    Desjardins, C.D.; Cadge, T.G.; Casey, E.J.; Donaldson, G.; Salter, R.S.

    1985-03-01

    Lithium hexafluoroarsenate/2-methyl tetrahydrofuran electrolytes have been prepared, purified, and evaluated using half-cell galvanostatic lithium cycling, cyclic voltammetry, plus colorimetric, gas chromatographic, and UV absorption techniques. Superior electrolytes have been prepared yielding reproducible cycling efficiencies in excess of 97%. Static aging trials at ambient temperature clearly demonstrate deterioration in cycling performance with time. This decline in performance is related to electrolyte degradation, possibly arising from the formation of peroxides. However, studies of various battery testing regimes on 1M LiAsF/sub 6//2Me-THF electrolyte support the system' battery potential with respect to both rate capability and shelf-life characteristics.

  3. Continuous realtime radioiodine monitor employing on-line methyl iodide conversion

    SciTech Connect (OSTI)

    Fernandez, S.J.; Motes, B.G.

    1980-01-01

    An integrated /sup 14/C, /sup 129/I, and /sup 85/Kr monitor was proposed by Fernandez, et al. that separates /sup 129/I from /sup 85/Kr by selective permeation across thin silicone rubber membranes. Subsequent studies of the permeation of CH/sub 3/I and I/sub 2/ through silicone rubber membranes demonstrated that I/sub 2/ transport across the membranes is too slow to be useful in a realtime monitor. Transport of methyl iodide, however, is rapid and gives a separation factor of greater than 100 from /sup 85/Kr.

  4. Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation

    SciTech Connect (OSTI)

    Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T.; Roy, Soumya Singha; Brown, Richard C. D.; Pileio, Giuseppe; Levitt, Malcolm H.

    2015-01-28

    Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T{sub 1}. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in {sup 13}CH{sub 3} groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

  5. Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate

    SciTech Connect (OSTI)

    Dooley, S.; Curran, H.J.; Simmie, J.M.

    2008-04-15

    The autoignition of methyl butanoate has been studied at 1 and 4 atm in a shock tube over the temperature range 1250-1760 K at equivalence ratios of 1.5, 1.0, 0.5, and 0.25 at fuel concentrations of 1.0 and 1.5%. These measurements are complemented by autoignition data from a rapid compression machine over the temperature range 640-949 K at compressed gas pressures of 10, 20, and 40 atm and at varying equivalence ratios of 1.0, 0.5, and 0.33 using fuel concentrations of 1.59 and 3.13%. The autoignition of methyl butanoate is observed to follow Arrhenius-like temperature dependence over all conditions studied. These data, together with speciation data reported in the literature in a flow reactor, a jet-stirred reactor, and an opposed-flow diffusion flame, were used to produce a detailed chemical kinetic model. It was found that the model correctly simulated the effect of change in equivalence ratio, fuel fraction, and pressure for shock tube ignition delays. The agreement with rapid compression machine ignition delays is less accurate, although the qualitative agreement is reasonable. The model reproduces most speciation data with good accuracy. In addition, the important reaction pathways over each regime have been elucidated by both sensitivity and flux analyses. (author)

  6. Arbuzov rearrangement in alkoxy derivatives and chloro derivatives of methyl phosphonites

    SciTech Connect (OSTI)

    Livantsov, M.V.; Prishchenko, A.A.; Lutsenko, I.F.

    1987-10-20

    In a series of alkoxy- and chloro-substituted methyl phosphonites, the Arbuzov reaction is a preparative method for the synthesis of new types of functionally substituted methyl phosphinates. The Arbuzov reaction takes a new pathway in the case of dialkoxymethyl phosphonites, in which the phosphorus-carbon bond is ruptured at the stage where a quasiphosphonium compound forms, producing alkoxycarbonyl phosphonites that have not been available before. The IR spectra were obtained on UR-20 and IKS-22 instruments in a thin layer (NaCL). The PMR spectra were taken on a Tesla BS-497 spectrometer (100 MHz) in C/sub 6/D/sub 6/ and CDCl/sub 3/ solutions (20 to 30% concn.), with TMS as standard. The /sup 13/C NMR spectrum of phosphonite (XI) was obtained on a Varian FT-80A spectrometer (20 MHz) in an 80% solution in C/sub 6/D/sub 6/ and with TMS as standard. The /sup 31/P NMR spectra were obtained on JEOL 6-50OHL (24.3 MHz), Varian FT-80A (32.2 MHz), and JOEL FX-100 (42 MHz) spectrometers with an 85% solution of H/sub 3/PO/sub 4/ in D/sub 2/O as standard.

  7. Dipole Alignment at the Carbon Nanotube and Methyl Ammonium Lead Iodide Perovskite Interface

    SciTech Connect (OSTI)

    Przepioski, Joshua

    2015-08-28

    This work correlates resonant peaks from first principles calculation on ammonia (NH3) Nitrogen 1s x-ray absorption spectroscopy (XAS) within the methyl ammonium lead iodide perovskite (CH3NH3PbI3), and proposes a curve to determine the alignment of the methyl ammonium dipole if there exists angular dependence. The Nitrogen 1s XAS was performed at varying incident angles on the perovskite with and without a carbon nanotube (CNT) interface produced from an ultrasonic spray deposition. We investigated the peak contribution from PbI2 and the poly(9,9-dioctylfluorene- 2,7-diyl) with bipyridine (PFO-BPy) wrapped around the CNT, and used normalization techniques to better identify the dipole alignment. There was angular dependence on samples containing the CNT interface suggesting an existing dipole alignment, but there was no angular dependence on the perovskite samples alone; however, more normalization techniques and experimental work must be performed in order to ensure its validity and to better describe its alignment, and possible controlling factors.

  8. Production of FAME biodiesel in E. coli by direct methylation with an insect enzyme

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

    Sherkhanov, Saken; Korman, Tyler P.; Clarke, Steven G.; Bowie, James U.

    2016-04-07

    Here, most biodiesel currently in use consists of fatty acid methyl esters (FAMEs) produced by transesterification of plant oils with methanol. To reduce competition with food supplies, it would be desirable to directly produce biodiesel in microorganisms. To date, the most effective pathway for the production of biodiesel in bacteria yields fatty acid ethyl esters (FAEEs) at up to ~1.5 g/L. A much simpler route to biodiesel produces FAMEs by direct S-adenosyl-L-methionine (SAM) dependent methylation of free fatty acids, but FAME production by this route has been limited to only ~16 mg/L. Here we employ an alternative, broad spectrum methyltransferase,more » Drosophila melanogaster Juvenile Hormone Acid O-Methyltransferase (DmJHAMT). By introducing DmJHAMT in E. coli engineered to produce medium chain fatty acids and overproduce SAM, we obtain medium chain FAMEs at titers of 0.56 g/L, a 35-fold increase over titers previously achieved. Although considerable improvements will be needed for viable bacterial production of FAMEs and FAEEs for biofuels, it may be easier to optimize and transport the FAME production pathway to other microorganisms because it involves fewer enzymes.« less

  9. Covalent Coupling of Organophosphorus Hydrolase Loaded Quantum Dots to Carbon Nanotube/Au Nanocomposite for Enhanced Detection of Methyl Parathion

    SciTech Connect (OSTI)

    Du, Dan; Chen, Wenjuan; Zhang, Weiying; Liu, Deli; Li, Haibing; Lin, Yuehe

    2010-02-15

    An amperometric biosensor for highly selective and sensitive determination of methyl parathion (MP) was developed based on dual signal amplification: (1) a large amount of introduced enzyme on the electrode surface and (2) synergistic effects of nanoparticles towards enzymatic catalysis. The fabrication process includes (1) electrochemical deposition of gold nanoparticles by a multi-potential step technique at multiwalled carbon nanotube (MWCNT) film pre-cast on a glassy carbon electrode and (2) immobilization of methyl parathion degrading enzyme (MPDE) onto a modified electrode through CdTe quantum dots (CdTe QDs) covalent attachment. The introduced MWCNT and gold nanoparticles significantly increased the surface area and exhibited synergistic effects towards enzymatic catalysis. CdTe QDs are further used as carriers to load a large amount of enzyme. As a result of these two important enhancement factors, the proposed biosensor exhibited extremely sensitive, perfectly selective, and rapid response to methyl parathion in the absence of a mediator.

  10. Reactions of methyl groups on a non-reducible metal oxide: The reaction of iodomethane on stoichiometric α-Cr2O3(0001)

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

    Dong, Yujung; Brooks, John D.; Chen, Tsung-Liang; Mullins, David R.; Cox, David F.

    2015-06-10

    The reaction of iodomethane on the nearly stoichiometric α-Cr2O3(0001) surface produces gas phase ethylene, methane, and surface iodine adatoms. The reaction is first initiated by the dissociation of iodomethane into surface methyl fragments, -CH3, and iodine adatoms. Methyl fragments bound at surface Cr cation sites undergo a rate-limiting dehydrogenation reaction to methylene, =CH2. The methylene intermediates formed from methyl dehydrogenation can then undergo coupling reactions to produce ethylene via two principle reaction pathways: (1) direct coupling of methylene and (2) methylene insertion into the methyl surface bond to form surface ethyl groups which undergo β-H elimination to produce ethylene. Themore » liberated hydrogen also combines with methyl groups to form methane. Iodine adatoms from the dissociation of iodomethane deactivate the surface by simple site blocking of the surface Cr3+ cations.« less

  11. Reactions of methyl groups on a non-reducible metal oxide: The reaction of iodomethane on stoichiometric ?-Cr2O3(0001)

    SciTech Connect (OSTI)

    Dong, Yujung; Brooks, John D.; Chen, Tsung-Liang; Mullins, David R.; Cox, David F.

    2015-06-10

    The reaction of iodomethane on the nearly stoichiometric ?-Cr2O3(0001) surface produces gas phase ethylene, methane, and surface iodine adatoms. The reaction is first initiated by the dissociation of iodomethane into surface methyl fragments, -CH3, and iodine adatoms. Methyl fragments bound at surface Cr cation sites undergo a rate-limiting dehydrogenation reaction to methylene, =CH2. The methylene intermediates formed from methyl dehydrogenation can then undergo coupling reactions to produce ethylene via two principle reaction pathways: (1) direct coupling of methylene and (2) methylene insertion into the methyl surface bond to form surface ethyl groups which undergo ?-H elimination to produce ethylene. The liberated hydrogen also combines with methyl groups to form methane. Iodine adatoms from the dissociation of iodomethane deactivate the surface by simple site blocking of the surface Cr3+ cations.

  12. Generation kinetics of color centers in irradiated poly(4-methyl-1-pentene)

    SciTech Connect (OSTI)

    Peng, J. S.; Li, C. L.; Lee, Sanboh; Chou, K. F.

    2011-09-15

    The transient absorbance of poly(4-methyl-1-pentene) (PMP) irradiated with gamma rays at elevated temperatures has been investigated. The absorbance in the ultraviolet and visible range increases with gamma ray dose. A bathochromic shift in transmission spectra emerges significantly upon irradiation. A first-order generation model is proposed to analyze the kinetics of color centers during annealing. The activation energy of the color center increases with increasing gamma ray dose. The equilibrium behavior of color centers in PMP is similar to that of vacancies in metals, and the formation energy of color centers in PMP decreases with increasing gamma ray dose. However, annealable color centers are not observed in this study.

  13. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

    SciTech Connect (OSTI)

    Mao, James X.; Lee, Anita S.; Kitchin, John R.; Nulwala, Hunaid B; Luebke, David R.; Damodaran, Krishnan

    2013-04-24

    Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.

  14. Heterogeneous catalyst for the production of acetic anhydride from methyl acetate

    DOE Patents [OSTI]

    Ramprasad, D.; Waller, F.J.

    1999-04-06

    This invention relates to a process for producing acetic anhydride by the reaction of methyl acetate, carbon monoxide, and hydrogen at elevated temperatures and pressures in the presence of an alkyl halide and a heterogeneous, bifunctional catalyst that contains an insoluble polymer having pendant quaternized phosphine groups, some of which phosphine groups are ionically bonded to anionic Group VIII metal complexes, the remainder of the phosphine groups being bonded to iodide. In contrast to prior art processes, no accelerator (promoter) is necessary to achieve the catalytic reaction and the products are easily separated from the catalyst by filtration. The catalyst can be recycled for consecutive runs without loss in activity. Bifunctional catalysts for use in carbonylating dimethyl ether are also provided.

  15. Interfacial hydrothermal synthesis of SnO{sub 2} nanorods towards photocatalytic degradation of methyl orange

    SciTech Connect (OSTI)

    Hou, L.R. Lian, L.; Zhou, L.; Zhang, L.H.; Yuan, C.Z.

    2014-12-15

    Highlights: Efficient interfacial hydrothermal strategy was developed. 1D SnO{sub 2} nanorods as an advanced photocatalyst. SnO{sub 2} nanorods exhibit photocatalytic degradation of the MO. - Abstract: One-dimensional (1D) SnO{sub 2} nanorods (NRs) have been successfully synthesized by means of an efficient interfacial hydrothermal strategy. The resulting product was physically characterized by X-ray powder diffraction, scanning electron microscopy, transmission electron microscope, etc. The as-fabricated SnO{sub 2} NRs exhibited excellent photocatalytic degradation of the methyl orange with high degradation efficiency of 99.3% with only 60 min ultra violet light irradiation. Meanwhile, the 1D SnO{sub 2} NRs exhibited intriguing photostability after four recycles.

  16. Investigation of methyl decanoate combustion in an optical direct-injection diesel engine

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

    Cheng, A. S.; Dumitrescu, Cosmin E.; Mueller, Charles J.

    2014-11-24

    In this study, an optically accessible heavy-duty diesel engine was used to investigate the impact of methyl decanoate (MD) on combustion and emissions. A specific goal of the study was to determine if MD could enable soot-free leaner-lifted flame combustion (LLFC) – a mode of mixing-controlled combustion associated with fuel-air equivalence ratios below approximately two. An ultra-low sulfur diesel certification fuel (CF) was used as the baseline fuel, and experiments were conducted at two fuel-injection pressures with three levels of charge-gas dilution. In addition to conventional pressure-based and engine-out emissions measurements, exhaust laser-induced incandescence, in-cylinder natural luminosity (NL), and in-cylindermore » chemiluminescence (CL) diagnostics were used to provide detailed insight into combustion processes.« less

  17. Investigation of methyl decanoate combustion in an optical direct-injection diesel engine

    SciTech Connect (OSTI)

    Cheng, A. S.; Dumitrescu, Cosmin E.; Mueller, Charles J.

    2014-11-24

    In this study, an optically accessible heavy-duty diesel engine was used to investigate the impact of methyl decanoate (MD) on combustion and emissions. A specific goal of the study was to determine if MD could enable soot-free leaner-lifted flame combustion (LLFC) – a mode of mixing-controlled combustion associated with fuel-air equivalence ratios below approximately two. An ultra-low sulfur diesel certification fuel (CF) was used as the baseline fuel, and experiments were conducted at two fuel-injection pressures with three levels of charge-gas dilution. In addition to conventional pressure-based and engine-out emissions measurements, exhaust laser-induced incandescence, in-cylinder natural luminosity (NL), and in-cylinder chemiluminescence (CL) diagnostics were used to provide detailed insight into combustion processes.

  18. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

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

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozymemore » and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.« less

  19. Mesoscale simulation of shocked poly-(4-methyl-1-pentene) (PMP) foams.

    SciTech Connect (OSTI)

    Schroen, Diana Grace; Flicker, Dawn G.; Haill, Thomas A.; Root, Seth; Mattsson, Thomas Kjell Rene

    2011-06-01

    Hydrocarbon foams are commonly used in HEDP experiments, and are subject to shock compression from tens to hundreds of GPa. Modeling foams is challenging due to the heterogeneous character of the foam. A quantitative understanding of foams under strong dynamic compression is sought. We use Sandia's ALEGRA-MHD code to simulate 3D mesoscale models of pure poly(4-methyl-1-petene) (PMP) foams. We employ two models of the initial polymer-void structure of the foam and analyze the statistical properties of the initial and shocked states. We compare the simulations to multi-Mbar shock experiments at various initial foam densities and flyer impact velocities. Scatter in the experimental data may be a consequence of the initial foam inhomogeneity. We compare the statistical properties the simulations with the scatter in the experimental data.

  20. Heterogeneous catalyst for the production of acetic anhydride from methyl acetate

    DOE Patents [OSTI]

    Ramprasad, Dorai (Allentown, PA); Waller, Francis Joseph (Allentown, PA)

    1999-01-01

    This invention relates to a process for producing acetic anhydride by the reaction of methyl acetate, carbon monoxide, and hydrogen at elevated temperatures and pressures in the presence of an alkyl halide and a heterogeneous, bifunctional catalyst that contains an insoluble polymer having pendant quaternized phosphine groups, some of which phosphine groups are ionically bonded to anionic Group VIII metal complexes, the remainder of the phosphine groups being bonded to iodide. In contrast to prior art processes, no accelerator (promoter) is necessary to achieve the catalytic reaction and the products are easily separated from the catalyst by filtration. The catalyst can be recycled for consecutive runs without loss in activity. Bifunctional catalysts for use in carbonylating dimethyl ether are also provided.

  1. Methyl Chloride from Direct Methane Partial Oxidation: A High-Temperature Shilov-Like Catalytic System

    SciTech Connect (OSTI)

    Yongchun Tang; John Ma

    2012-03-23

    The intention of this study is to demonstrate and evaluate the scientific and economic feasibility of using special solvents to improve the thermal stability of Pt-catalyst in the Shilov system, such that a high reaction temperature could be achieved. The higher conversion rate (near 100%) of methyl chloride from partial oxidation of methane under the high temperature ({approx} 200 C) without significant Pt0 precipitation has been achieved. High concentration of the Cl- ion has been identified as the key for the stabilization of the Pt-catalysts. H/D exchange measurements indicated that the over oxidation will occur at the elevated temperature, developments of the effective product separation processes will be necessary in order to rationalize the industry-visible CH4 to CH3Cl conversion.

  2. Homogeneous Hydrogenation of CO? to Methyl Formate Utilizing Switchable Ionic Liquids

    SciTech Connect (OSTI)

    Yadav, Mahendra; Linehan, John C.; Karkamkar, Abhijeet J.; Van Der Eide, Edwin F.; Heldebrant, David J.

    2014-09-15

    Capture of CO? and subsequent hydrogenation allows for base/alcohol-catalyzed conversion of CO? to methylformate in one pot. The conversion of CO? proceeds via alkylcarbonates, to formate salts and then formate esters, which can be catalyzed by base and alcohol with the only byproduct being water. The system operates at mild conditions (300 psi H?, 140 C). Reactivity is strongly influenced by temperature and choice of solvent. In the presence of excess of base (DBU) formate is predominant product while in excess of methanol methyl formate is major product. 110 C yields formate salts, 140 C promotes methylformate. The authors acknowledge internal Laboratory Directed Re-search and Development (LDRD) funding from Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the U.S. Department of Energy.

  3. Enantioselective hydrogenation. III. Methyl pyruvate hydrogenation catalyzed by alkaloid-modified iridium

    SciTech Connect (OSTI)

    Simons, K.E.; Johnston, P.; Plum, H.; Wells, P.B.; Ibbotson, A.

    1994-12-01

    Enantioselective hydrogenation of methyl pyruvate, MeCOCOOMe to methyl lactate, MeCH(OH)COOMe, is catalyzed in solution at room temperature by supported iridium catalysts modified with cinchona alkaloids. Modification with cinchonidine or quinine yields R-lactate in excess, whereas modification with cinchonine or quinidine favors S-lactate formation. Ir/SiO{sub 2} catalysts (20%) calcined at 393 to 573 K and reduced at 523 to 593 K were highly active for racemic hydrogenation in the absence of a modifier (rates typically 1.8 mol h{sup -1} g{sub cat}{sup -1}) and were comparably active when modified with cinchonidine but gave an enantiomeric excess of about 30%. Use of higher calcination or reduction temperatures led to substantially inferior activity and selectivity. The high rates recorded for both racemic and enantioselective reactions are dependent on the catalysts being activated before use by a procedure involving exposure of the catalyst to air after the initial reduction. Use of a Cl-free precursor gave an Ir/SiO{sub 2} catalyst (20%) of superior activity but inferior enantioselectivity. Ir/CaCO{sub 3} (5%) was more active for racemic hydrogenation than for enantioselective hydrogenation, but provided the highest value of the enantiomeric excess 39%. Kinematics of reaction are reported. Exchange of H for D in 10,11-dihydrocinchonidine at room temperature over Ir/CaCO{sub 3} occurred in the quinoline moiety but not in the quinuclidine ring system, indicating that the alkaloid was adsorbed to the Ir surface via the interaction of its {pi}-electron system. For both silica-supported and calcium carbonate-supported Ir, the presence of chloride ion in the catalyst was advantageous for the achievement of enantioselectivity. 25 refs., 2 figs., 3 tabs.

  4. Insights antifibrotic mechanism of methyl palmitate: Impact on nuclear factor kappa B and proinflammatory cytokines

    SciTech Connect (OSTI)

    Mantawy, Eman M.; Tadros, Mariane G.; Awad, Azza S.; Hassan, Dina A.A.; El-Demerdash, Ebtehal

    2012-01-01

    Fibrosis accompanies most chronic liver disorders and is a major factor contributing to hepatic failure. Therefore, the need for an effective treatment is evident. The present study was designed to assess the potential antifibrotic effect of MP and whether MP can attenuate the severity of oxidative stress and inflammatory response in chronic liver injury. Male albino rats were treated with either CCl{sub 4} (1 ml/kg, twice a week) and/or MP (300 mg/kg, three times a week) for six weeks. CCl{sub 4}-intoxication significantly increased liver weight, serum aminotransferases, total cholesterol and triglycerides while decreased albumin level and these effects were prevented by co-treatment with MP. As indicators of oxidative stress, CCl{sub 4}-intoxication caused significant glutathione depletion and lipid peroxidation while MP co-treatment preserved them within normal values. As markers of fibrosis, hydroxyproline content and ?-SMA expression increased markedly in the CCl{sub 4} group and MP prevented these alterations. Histopathological examination by both light and electron microscope further confirmed the protective efficacy of MP. To elucidate the antifibrotic mechanisms of MP, the expression of NF-?B, iNOS and COX-2 and the tissue levels of TNF-? and nitric oxide were assessed; CCl{sub 4} increased the expression of NF-?B and all downstream inflammatory cascade while MP co-treatment inhibited them. Collectively these findings indicate that MP possesses a potent antifibrotic effect which may be partly a consequence of its antioxidant and anti-inflammatory properties. -- Highlights: ? Methyl palmitate is free fatty acid methyl ester. ? It possesses a strong antifibrotic effect. ? It inhibits NF-?B and the consequent proinflammatory and oxidative stress response.

  5. NMR Analysis of Methyl Groups at 100-500 kDa: Model Systems and Arp2/3 Complex

    SciTech Connect (OSTI)

    Kreishman-Deitrick, Mara; Egile, Coumaran; Hoyt, David W.; Ford, Joseph J.; Rong, Li; Rosen, Michael K.

    2003-07-01

    Large macromolecular machines are among the most important and challenging targets for structural and mechanistic analyses. Consequently, there is great interest in development of NMR methods for the study of multicomponent systems in the 50-500 kDa range. Biochemical methods also must be developed in concert to produce such systems in selectively labeled form. Here, we present 1H/13C-HSQC spectra of protonated methyl groups in a model system that mimics molecular weights up to ~560 kDa. Signals from side chain methyl groups of Ile, Leu, and Val residues are clearly detectable at correlation times up to ~330 ns. We have also developed a biochemical procedure to produce the 240 kDa, heteroheptameric Arp2/3 actin nucleation complex selectively labeled at one subunit and obtained 1H/13C-HSQC spectra of this assembly. Sensitivity in spectra of both the Arp2/3 complex and the model system indicate that methyl groups will be useful sources of information in nonsymmetric systems with molecular weights greater than 600 kDa at concentrations less than 100 μM. Methyl analyses will complement TROSY and CRINEPT analyses of amides in NMR studies of structure and molecular interactions of extremely large macromolecules and assemblies.

  6. Determination of Total Lipids as Fatty Acid Methyl Esters (FAME) by in situ Transesterification: Laboratory Analytical Procedure (LAP)

    SciTech Connect (OSTI)

    Van Wychen, S.; Laurens, L. M. L.

    2013-12-01

    This procedure is based on a whole biomass transesterification of lipids to fatty acid methyl esters to represent an accurate reflection of the potential of microalgal biofuels. Lipids are present in many forms and play various roles within an algal cell, from cell membrane phospholipids to energy stored as triacylglycerols.

  7. Photoimaging of the multiple filamentation of femtosecond laser pulses in poly(methyl methacrylate) doped with 2,2-difluoro-4-(9-anthracyl)-6-methyl-1,3,2-dioxaborine

    SciTech Connect (OSTI)

    Kulchin, Yu N; Vitrik, O B; Chekhlenok, A A; Zhizhchenko, A Yu; Proschenko, D Yu; Mirochnik, A G; Lyu Guohui

    2013-12-31

    We have studied the filamentation of femtosecond laser pulses (? = 800 nm, ?42 fs pulse duration) in poly(methyl methacrylate) doped with 2,2-difluoro-4-(9-anthracyl)-6-methyl-1,3,2- dioxaborine and the associated photomodification of the material. The results demonstrate that multiple filamentation occurs at pulse energies above 5 ?J. At a pulse energy of 1.5 mJ, it is accompanied by supercontinuum generation. The average filament length in PMMA is 9 mm and the filament diameter is ?10 ?m. An incident power density of ?10{sup 12} W cm{sup -2} ensures inscription of the filament pattern owing to two-photon photochemical processes. Preliminary exposure to continuous light at ? = 400 nm enables an ordered filament pattern to be written. (interaction of laser radiation with matter)

  8. Synthesis and properties of poly(methyl methacrylate-2-acrylamido-2-methylpropane sulfonic acid)/PbS hybrid composite

    SciTech Connect (OSTI)

    Preda, N.; Rusen, E.; Musuc, A.; Enculescu, M.; Matei, E.; Marculescu, B.; Fruth, V.; Enculescu, I.

    2010-08-15

    The synthesis of a new hybrid composite based on PbS nanoparticles and poly(methyl methacrylate-2-acrylamido-2-methylpropane sulfonic acid) [P(MMA-AMPSA)] copolymer is reported. The chemical synthesis consists in two steps: (i) a surfactant-free emulsion copolymerization between methyl methacrylate and 2-acrylamido-2-methylpropane sulfonic acid and (ii) the generation of PbS particles in the presence of the P(MMA-AMPSA) latex, from the reaction between lead nitrate and thiourea. The composite was studied by scanning electron microscopy (SEM), X-ray diffraction, FTIR spectroscopy, thermogravimetric analysis and differential scanning calorimetry. The microstructure observed using SEM proves that the PbS nanoparticles are well dispersed in the copolymer matrix. The X-ray diffraction measurements demonstrate that the PbS nanoparticles have a cubic rock salt structure. It was also found that the inorganic semiconductor nanoparticles improve the thermal stability of the copolymer matrix.

  9. On the role of chemical reactions in initiating ultraviolet laser ablation in poly(methyl methacrylate)

    SciTech Connect (OSTI)

    Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.

    2007-05-15

    The role of chemical reactions is investigated versus the thermal and mechanical processes occurring in a polymer substrate during irradiation by a laser pulse and subsequent ablation. Molecular dynamics simulations with an embedded Monte Carlo based reaction scheme were used to study ultraviolet ablation of poly(methyl methacrylate) at 157 nm. We discuss the onset of ablation, the mechanisms leading to ablation, and the role of stress relaxation of the polymer matrix during ablation. Laser induced heating and chemical decomposition of the polymer substrate are considered as ablation pathways. It is shown that heating the substrate can set off ablation via mechanical failure of the material only for very short laser pulses. For longer pulses, the mechanism of ejection is thermally driven limited by the critical number of bonds broken in the substrate. Alternatively, if the photon energy goes towards direct bond breaking, it initiates chemical reactions, polymer unzipping, and formation of gaseous products, leading to a nearly complete decomposition of the top layers of substrates. The ejection of small molecules has a hollowing out effect on the weakly connected substrates which can lead to lift-off of larger chunks. Excessive pressure buildup upon the creation of gaseous molecules does not lead to enhanced yield. The larger clusters are thermally ejected, and an entrainment of larger polymer fragments in gaseous molecules is not observed.

  10. Phosphorylation and Methylation of Proteasomal Proteins of the HaloarcheonHaloferax volcanii

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

    Humbard, Matthew A.; Reuter, Christopher J.; Zuobi-Hasona, Kheir; Zhou, Guangyin; Maupin-Furlow, Julie A.

    2010-01-01

    Proteasomes are composed of 20S core particles (CPs) of?- and?-type subunits that associate with regulatory particle AAA ATPases such as the proteasome-activating nucleotidase (PAN) complexes of archaea. In this study, the roles and additional sites of post-translational modification of proteasomes were investigated using the archaeonHaloferax volcaniias a model. Indicative of phosphorylation, phosphatase-sensitive isoforms of?1and?2were detected by 2-DE immunoblot. To map these and other potential sites of post-translational modification, proteasomes were purified and analyzed by tandem mass spectrometry (MS/MS). Using this approach, several phosphosites were mapped including?1Thr147,?2 Thr13/Ser14 and PAN-A Ser340. Multiple methylation sites were also mapped to?1, thus, revealing amorenew type of proteasomal modification. Probing the biological role of?1and PAN-A phosphorylation by site-directed mutagenesis revealed dominant negative phenotypes for cell viability and/or pigmentation for?1variants including Thr147Ala, Thr158Ala and Ser58Ala. AnH. volcaniiRio1p Ser/Thr kinase homolog was purified and shown to catalyze autophosphorylation and phosphotransfer to?1. The?1variants in Thr and Ser residues that displayed dominant negative phenotypes were significantly reduced in their ability to accept phosphoryl groups from Rio1p, thus, providing an important link between cell physiology and proteasomal phosphorylation.less

  11. Electron Affinity of Phenyl-C61-Butyric Acid Methyl Ester (PCBM)

    SciTech Connect (OSTI)

    Larson, Bryon W.; Whitaker, James B.; Wang, Xue B.; Popov, Alexey A.; Rumbles, Garry; Kopidakis, Nikos; Strauss, Steven H.; Boltalina, Olga V.

    2013-07-25

    The gas-phase electron affinity (EA) of phenyl-C61-butyric acid methyl ester (PCBM), one of the best-performing electron acceptors in organic photovoltaic devices, is measured by lowtemperature photoelectron spectroscopy for the first time. The obtained value of 2.63(1) eV is only ca. 0.05 eV lower than that of C60 (2.68(1) eV), compared to a 0.09 V difference in their E1/2 values measured in this work by cyclic voltammetry. Literature E(LUMO) values for PCBM that are typically estimated from cyclic voltammetry, and commonly used as a quantitative measure of acceptor properties, are dispersed over a wide range between -4.3 and -3.62 eV; the reasons for such a huge discrepancy are analyzed here, and the protocol for reliable and consistent estimations of relative fullerene-based acceptor strength in solution is proposed.

  12. Synthesis of methyl methacrylate from coal-derived syngas: Quarterly report,, October 1-December 31, 1997

    SciTech Connect (OSTI)

    1998-09-01

    Research Triangle Institute (RTI), Eastman Chemical Company, and Bechtel collectively are developing a novel process for the synthesis of methyl methacrylate (MMA) from coal-derived syngas that consists of three steps of synthesis of a propionate, its condensation with formaldehyde, and esterification of resulting methacrylic acid (MAA) with methanol to produce MMA. Over the last quarter, Eastman developed two new processes which have resulted in two new invention reports. One process deals with carbonylation of benzyl ether which represents a model for coal liquefaction and the second focuses on the acceleration of carbonylation rates for propionic acid synthesis, via use of polar aprotic solvents. These two inventions are major improvements in the novel Mo-catalyzed homogeneous process for propionic acid synthesis technology, developed by Eastman. Over the last quarter, RTI completed three reaction cycles and two regeneration cycles as a part of long-term reaction regeneration cycle study on a 10% Nb{sub 2}O{sub 5}/Si0{sub 2} catalyst, for vapor phase condensation reaction of formaldehyde with propionic acid.

  13. Durability of Poly(Methyl Methacrylate) Lenses Used in Concentrating Photovoltaic Modules: Preprint

    SciTech Connect (OSTI)

    Miller, D. C.; Gedvilas, L. M.; To, B.; Kennedy, C. E.; Kurtz, S. R.

    2010-08-01

    Concentrating photovoltaic (CPV) technology has recently gained interest based on their expected low levelized cost of electricity, high efficiency, and scalability. Many CPV systems use Fresnel lenses made of poly(methyl methacrylate)(PMMA) to obtain a high optical flux density. The optical and mechanical durability of such components, however, are not well established relative to the desired service life of 30 years. Specific reliability issues may include: reduced optical transmittance, discoloration, hazing, surface erosion, embrittlement, crack growth, physical aging, shape setting (warpage), and soiling. The initial results for contemporary lens- and material-specimens aged cumulatively to 6 months are presented. The study here uses an environmental chamber equipped with a xenon-arc lamp to age specimens at least 8x the nominal field rate. A broad range in the affected characteristics (including optical transmittance, yellowness index, mass loss, and contact angle) has been observed to date, depending on the formulation of PMMA used. The most affected specimens are further examined in terms of their visual appearance, surface roughness (examined via atomic force microscopy), and molecular structure (via Fourier transform infrared spectroscopy).

  14. Phosphorylation and Methylation of Proteasomal Proteins of the Haloarcheon Haloferax volcanii

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

    Humbard, Matthew A.; Reuter, Christopher J.; Zuobi-Hasona, Kheir; Zhou, Guangyin; Maupin-Furlow, Julie A.

    2010-01-01

    Promore » teasomes are composed of 20S core particles (CPs) of α - and β -type subunits that associate with regulatory particle AAA ATPases such as the proteasome-activating nucleotidase (PAN) complexes of archaea. In this study, the roles and additional sites of post-translational modification of proteasomes were investigated using the archaeon Haloferax volcanii as a model. Indicative of phosphorylation, phosphatase-sensitive isoforms of α 1 and α 2 were detected by 2-DE immunoblot. To map these and other potential sites of post-translational modification, proteasomes were purified and analyzed by tandem mass spectrometry (MS/MS). Using this approach, several phosphosites were mapped including α 1 Thr147, α 2 Thr13/Ser14 and PAN-A Ser340. Multiple methylation sites were also mapped to α 1 , thus, revealing a new type of proteasomal modification.bing the biological role of α 1 and PAN-A phosphorylation by site-directed mutagenesis revealed dominant negative phenotypes for cell viability and/or pigmentation for α 1 variants including Thr147Ala, Thr158Ala and Ser58Ala. An H. volcanii Rio1p Ser/Thr kinase homolog was purified and shown to catalyze autophosphorylation and phosphotransfer to α 1 . The α 1 variants in Thr and Ser residues that displayed dominant negative phenotypes were significantly reduced in their ability to accept phosphoryl groups from Rio1p, thus, providing an important link between cell physiology and proteasomal phosphorylation.« less

  15. Anti-inflammatory activity of methyl palmitate and ethyl palmitate in different experimental rat models

    SciTech Connect (OSTI)

    Saeed, Noha M.; El-Demerdash, Ebtehal; Abdel-Rahman, Hanaa M.; Algandaby, Mardi M.; Al-Abbasi, Fahad A.; Abdel-Naim, Ashraf B.

    2012-10-01

    Methyl palmitate (MP) and ethyl palmitate (EP) are naturally occurring fatty acid esters reported as inflammatory cell inhibitors. In the current study, the potential anti-inflammatory activity of MP and EP was evaluated in different experimental rat models. Results showed that MP and EP caused reduction of carrageenan-induced rat paw edema in addition to diminishing prostaglandin E2 (PGE2) level in the inflammatory exudates. In lipopolysaccharide (LPS)-induced endotoxemia in rats, MP and EP reduced plasma levels of tumor necrosis factor-? (TNF-?) and interleukin-6 (IL-6). MP and EP decreased NF-?B expression in liver and lung tissues and ameliorated histopathological changes caused by LPS. Topical application of MP and EP reduced ear edema induced by croton oil in rats. In the same animal model, MP and EP reduced neutrophil infiltration, as indicated by decreased myeloperoxidase (MPO) activity. In conclusion, this study demonstrates the effectiveness of MP and EP in combating inflammation in several experimental models. -- Highlights: ? Efficacy of MP and EP in combating inflammation was displayed in several models. ? MP and EP reduced carrageenan-induced rat paw edema and prostaglandin E2 level. ? MP and EP decreased TNF-? and IL-6 levels in experimental endotoxemia. ? MP and EP reduced NF-?B expression and histological changes in rat liver and lung. ? MP and EP reduced croton oil-induced ear edema and neutrophil infiltration.

  16. Nonpremixed ignition, laminar flame propagation, and mechanism reduction of n-butanol, iso-butanol, and methyl butanoate

    SciTech Connect (OSTI)

    Lu, Wei; Kelley, A. P.; Law, C. K.

    2011-01-01

    The non-premixed ignition temperature of n-butanol (CH{sub 3}CH{sub 2}CH{sub 2}CH{sub 2}OH), iso-butanol ((CH{sub 3}){sub 2}CHCH{sub 2}OH) and methyl butanoate (CH{sub 3}CH{sub 2}CH{sub 2}COOCH{sub 3}) was measured in a liquid pool assembly by heated oxidizer in a stagnation flow for system pressures of 1 and 3 atm. In addition, the stretch-corrected laminar flame speeds of mixtures of airn-butanol/iso-butanol/methyl butanoate were determined from the outwardly propagating spherical flame at initial pressures of up to 2 atm, for an extensive range of equivalence ratio. The ignition temperature and laminar flame speeds of n-butanol and methyl butanoate were computationally simulated with three recently developed kinetic mechanisms in the literature. Dominant reaction pathways to ignition and flame propagation were identified and discussed through a chemical explosive mode analysis (CEMA) and sensitivity analysis. The detailed models were further reduced through a series of systematic strategies. The reduced mechanisms provided excellent agreement in both homogeneous and diffusive combustion environments and greatly improved the computation efficiency.

  17. Phytoremediation of ionic and methyl mercury pollution. 1997 annual progress report

    SciTech Connect (OSTI)

    Meagher, R.B.

    1997-01-01

    'The long-term goal of this research is to manipulate single-gene traits into plants, enabling them to process heavy metals and remediate heavy-metal pollution by resistance, sequestration, removal, and management of these contaminants (Meagher and Rugh, 1996; Meagher et al., 1997). The working hypothesis behind this proposal was that transgenic plants expressing both the bacterial organo mercury lyase (merB) and the mercuric ion reductase gene (merA) will (A) remove the mercury from polluted sites and (B) prevent methyl mercury from entering the food chain. The authors have had a very successful first year either testing aspects of this hypothesis directly or preparing material needed for future experiments. The results are outlined below under goals A and B, which are explicit in this hypothesis. There were less than 10% of the funds remaining in any category as projected in the first 12 month budget at the end of the first year, with the exception of the equipment category which had 25% of the funds remaining ({approximately} $8,000). Much of this remaining equipment money is being spent this week on a mercury vapor analyzer. It might be useful to remember that at the time this grant was awarded, the authors had successfully engineered a small model plant, Arabidopsis thalianat to use a highly modified bacterial mercuric ion reductase gene, merA9, to detoxify ionic mercury (Hg(II)), reducing it to Hg(0) (Rugh et al., 1996). Seeds from these plants germinate, grow, and set seed at normal growth rates on levels of Hg(II) that are lethal to normal plants. In assays on transgenic seedlings suspended in a solution of Hg(II), 10 ng of Hg(0) was evolved per min per mg wet weight of plant tissue. However, at that time, they had no information on expression of merA in any other plant species, nor had they expressed merB in any plant.'

  18. Methyl-parathion decreases sperm function and fertilization capacity after targeting spermatocytes and maturing spermatozoa

    SciTech Connect (OSTI)

    Pina-Guzman, Belem; Sanchez-Gutierrez, M.; Marchetti, Francesco; Hernandez-Ochoa, I.; Solis-Heredia, M.J .; Quintanilla-Vega, B.

    2009-05-03

    Paternal germline exposure to organophosphorous pesticides (OP) has been associated with reproductive failures and adverse effects in the offspring. Methyl parathion (Me-Pa), a worldwide-used OP, has reproductive adverse effects and is genotoxic to sperm. Oxidative damage has been involved in the genotoxic and reproductive effects of OP. The purpose of this study was to determine the effects of Me-Pa on spermatozoa function and ability to fertilize. Male mice were exposed to Me-Pa (20 mg/kg bw, i.p.) and spermatozoa from epididymis-vas deferens were collected at 7 or 28 days post-treatment (dpt) to assess the effects on maturing spermatozoa and spermatocytes, respectively. DNA damage was evaluated by nick translation (NT-positive cells) and SCSA (percentDFI); lipoperoxidation (LPO) by malondialdehyde production; sperm function by spontaneous- and induced-acrosome reactions (AR); mitochondrial membrane potential (MMP) by using the JC-1 flurochrome; and, fertilization ability by an in vitro assay and in vivo mating. Results showed alterations in DNA integrity (percentDFI and NT-positive cells) at 7 and 28 dpt, in addition to decreased sperm quality and a decrease in induced-AR; reduced MMP and LPO was observed only at 7 dpt. We found negative correlations between LPO and all sperm alterations. Altered sperm functional parameters were associated with reduced fertilization rates at both times, evaluated either in vitro or in vivo. These results show that Me-Pa exposure of maturing spermatozoa and spermatocytes affects many sperm functional parameters that result in a decreased fertilizing capacity. Oxidative stress seems to be a likely mechanism ofthe detrimental effects of Me-Pa in male germ cells.

  19. Methyl chloride via oxyhydrochlorination of methane. Quarterly technical progress report No. 13, October--December 1994

    SciTech Connect (OSTI)

    1995-02-01

    The purpose of this contract is to develop a process for converting light alkane gases to methyl chloride via oxyhydrochlorination using highly selective, stable catalysts in fixed-bed reactors designed to remove the large amount of heat generated, so as to control the reaction temperature. Further, the objective is to obtain the engineering data base necessary for developing a commercially feasible process and to evaluate t economics of the process. Significant progress was made in six different technical areas during this quarter. These key highlights are: (1) Evaluation of catalyst samples from UCI led to the ordering of the OHC PDU catalyst batch. This catalyst batch arrived, was screened and found to be defective, and was reordered. (2) Natural gas containing higher hydrocarbons was used as a methane source. The reactant mixture formed oxygenates at temperatures lower than observed in the past. Burning at such low temperatures seems to create a product stream containing very little CH{sub 2}Cl{sub 2}. (3) Although it has not been decided if the PDU will use natural gas from the plant or methane or natural gas from cylinders as a methane feed source, it was concluded that an adsorption unit to remove sulfur and higher hydrocarbons is not necessary at this time. (4) PDU construction was completed in December. The bulk of insulation work was completed at the end of November. Much effort has been put into pressure testing the PDU`s systems. The startup team has become adept at finding and correcting such leaks. (5) SOP writing for the PDU was completed this quarter with communication with the software programmer to insure agreement between the software and SOP.

  20. Methyl Formate Oxidation: Speciation Data, Laminar Burning Velocities, Ignition Delay Times and a Validated Chemical Kinetic Model

    SciTech Connect (OSTI)

    Dooley, S.; Burke, M. P.; Chaos, M.; Stein, Y.; Dryer, F. L.; Zhukov, V. P.; Finch, O.; Simmie, J. M.; Curran, H. J.

    2010-07-16

    The oxidation of methyl formate (CH{sub 3}OCHO) has been studied in three experimental environments over a range of applied combustion relevant conditions: 1. A variable-pressure flow reactor has been used to quantify reactant, major intermediate and product species as a function of residence time at 3 atm and 0.5% fuel concentration for oxygen/fuel stoichiometries of 0.5, 1.0, and 1.5 at 900 K, and for pyrolysis at 975 K. 2. Shock tube ignition delays have been determined for CH{sub 3}OCHO/O{sub 2}/Ar mixtures at pressures of ? 2.7, 5.4, and 9.2 atm and temperatures of 12751935 K for mixture compositions of 0.5% fuel (at equivalence ratios of 1.0, 2.0, and 0.5) and 2.5% fuel (at an equivalence ratio of 1.0). 3. Laminar burning velocities of outwardly propagating spherical CH{sub 3}OCHO/air flames have been determined for stoichiometries ranging from 0.81.6, at atmospheric pressure using a pressure-release-type high-pressure chamber. A detailed chemical kinetic model has been constructed, validated against, and used to interpret these experimental data. The kinetic model shows that methyl formate oxidation proceeds through concerted elimination reactions, principally forming methanol and carbon monoxide as well as through bimolecular hydrogen abstraction reactions. The relative importance of elimination versus abstraction was found to depend on the particular environment. In general, methyl formate is consumed exclusively through molecular decomposition in shock tube environments, while at flow reactor and freely propagating premixed flame conditions, there is significant competition between hydrogen abstraction and concerted elimination channels. It is suspected that in diffusion flame configurations the elimination channels contribute more significantly than in premixed environments.

  1. Using the apparent diffusion coefficient to identifying MGMT promoter methylation status early in glioblastoma: importance of analytical method

    SciTech Connect (OSTI)

    Rundle-Thiele, Dayle; Day, Bryan; Stringer, Brett; Fay, Michael; Martin, Jennifer; Jeffree, Rosalind L; Thomas, Paul; Bell, Christopher; Salvado, Olivier; Gal, Yaniv; Coulthard, Alan; Crozier, Stuart; Rose, Stephen

    2015-06-15

    Accurate knowledge of O{sup 6}-methylguanine methyltransferase (MGMT) gene promoter subtype in patients with glioblastoma (GBM) is important for treatment. However, this test is not always available. Pre-operative diffusion MRI (dMRI) can be used to probe tumour biology using the apparent diffusion coefficient (ADC); however, its ability to act as a surrogate to predict MGMT status has shown mixed results. We investigated whether this was due to variations in the method used to analyse ADC. We undertook a retrospective study of 32 patients with GBM who had MGMT status measured. Matching pre-operative MRI data were used to calculate the ADC within contrast enhancing regions of tumour. The relationship between ADC and MGMT was examined using two published ADC methods. A strong trend between a measure of ‘minimum ADC’ and methylation status was seen. An elevated minimum ADC was more likely in the methylated compared to the unmethylated MGMT group (U = 56, P = 0.0561). In contrast, utilising a two-mixture model histogram approach, a significant reduction in mean measure of the ‘low ADC’ component within the histogram was associated with an MGMT promoter methylation subtype (P < 0.0246). This study shows that within the same patient cohort, the method selected to analyse ADC measures has a significant bearing on the use of that metric as a surrogate marker of MGMT status. Thus for dMRI data to be clinically useful, consistent methods of data analysis need to be established prior to establishing any relationship with genetic or epigenetic profiling.

  2. Separation of Dimethyl Ether from Syn-Gas Components by Poly(dimethylsiloxane) and Poly(4-methyl-1-pentene) Membranes

    SciTech Connect (OSTI)

    Christopher J. Orme; Frederick F. Stewart

    2011-05-01

    Permeability and selectivity in gas transport through poly(4-methyl-1-pentene) (TPX) and poly(dimethylsiloxane) (PDMS) using variable temperature mixed gas experiments is reported. Selected gases include H2, CO, CH4, CO2, and dimethyl ether (DME). The DME data is the first to be reported through these membranes. In this paper, the chosen polymers reflect both rubbery and crystalline materials. Rubbery polymers tend to be weakly size sieving, which, in this work, has resulted in larger permeabilities, lower separation factors, and lower activation energies of permeation (Ep). Conversely, the crystalline TPX membranes showed much greater sensitivity to penetrant size; although the gas condensability also played a role in transport.

  3. Synthesis Of [2h, 13c]M [2h2m 13c], And [2h3,, 13c] Methyl Aryl Sulfones And Sulfoxides

    DOE Patents [OSTI]

    Martinez, Rodolfo A.; Alvarez, Marc A.; Silks, III, Louis A.; Unkefer, Clifford J.; Schmidt, Jurgen G.

    2004-07-20

    The present invention is directed to labeled compounds, [.sup.2 H.sub.1, .sup.13 C], [.sup.2 H.sub.2, .sup.13 C] and [.sup.2 H.sub.3, .sup.13 C]methyl aryl sulfones and [.sup.2 H.sub.1, .sup.13 C], [.sup.2 H.sub.2, .sup.13 C] and [.sup.2 H.sub.3, .sup.13 C]methyl aryl sulfoxides, wherein the .sup.13 C methyl group attached to the sulfur of the sulfone or sulfoxide includes exactly one, two or three deuterium atoms and the aryl group is selected from the group consisting of 1-naphthyl, substituted 1-naphthyl, 2-naphthyl, substituted 2-naphthyl, and phenyl groups with the structure: ##STR1## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4 and R.sub.5 are each independently, hydrogen, a C.sub.1 -C.sub.4 lower alkyl, a halogen, an amino group from the group consisting of NH.sub.2, NHR and NRR' where R and R' are each a C.sub.1 -C.sub.4 lower alkyl, a phenyl, or an alkoxy group. The present invention is also directed to processes of preparing methyl aryl sulfones and methyl aryl sulfoxides.

  4. High optical and switching performance electrochromic devices based on a zinc oxide nanowire with poly(methyl methacrylate) gel electrolytes

    SciTech Connect (OSTI)

    Chun, Young Tea; Chu, Daping; Neeves, Matthew; Placido, Frank; Smithwick, Quinn

    2014-11-10

    High performance electrochromic devices have been fabricated and demonstrated utilizing a solid polymer electrolyte and zinc oxide (ZnO) nanowire (NW) array counter electrode. The poly(methyl methacrylate) based polymer electrolyte was spin coated upon hydrothermally grown ZnO NW array counter electrodes, while electron beam evaporated NiO{sub x} thin films formed the working electrodes. Excellent optical contrast and switching speeds were observed in the fabricated devices with active areas of 2?cm{sup 2}, exhibiting an optical contrast of 73.11% at the wavelength of 470?nm, combined with a fast switching time of 0.2 s and 0.4 s for bleaching and coloration, respectively.

  5. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Kosar, B. Albayrak, C.; Odabasoglu, M.; Bueyuekguengoer, O.

    2010-12-15

    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

  6. Differences in volatile methyl siloxane (VMS) profiles in biogas from landfills and anaerobic digesters and energetics of VMS transformations

    SciTech Connect (OSTI)

    Tansel, Berrin Surita, Sharon C.

    2014-11-15

    Highlights: • In the digester gas, D4 and D5 comprised the 62% and 27% if siloxanes, respectively. • In landfill gas, the bulk of siloxanes were TMSOH (58%) followed by D4 (17%). • Methane utilization may be a possible mechanism for TMSOH formation in the landfills. • The geometric configurations of D4 and D5 molecules make them very stable. - Abstract: The objectives of this study were to compare the types and levels of volatile methyl siloxanes (VMS) present in biogas generated in the anaerobic digesters and landfills, evaluate the energetics of siloxane transformations under anaerobic conditions, compare the conditions in anaerobic digesters and municipal solid waste (MSW) landfills which result in differences in siloxane compositions. Biogas samples were collected at the South District Wastewater Treatment Plant and South Dade Landfill in Miami, Florida. In the digester gas, D4 and D5 comprised the bulk of total siloxanes (62% and 27%, respectively) whereas in the landfill gas, the bulk of siloxanes were trimethylsilanol (TMSOH) (58%) followed by D4 (17%). Presence of high levels of TMSOH in the landfill gas indicates that methane utilization may be a possible reaction mechanism for TMSOH formation. The free energy change for transformation of D5 and D4 to TMSOH either by hydrogen or methane utilization are thermodynamically favorable. Either hydrogen or methane should be present at relatively high concentrations for TMSOH formation which explains the high levels present in the landfill gas. The high bond energy and bond distance of the Si–O bond, in view of the atomic sizes of Si and O atoms, indicate that Si atoms can provide a barrier, making it difficult to break the Si–O bonds especially for molecules with specific geometric configurations such as D4 and D5 where oxygen atoms are positioned inside the frame formed by the large Si atoms which are surrounded by the methyl groups.

  7. Supramolecular organization of calix[4]pyrrole with a methyl-trialkylammonium anion exchanger leads to remarkable reversal of selectivity for sulfate extraction vs. nitrate

    SciTech Connect (OSTI)

    Borman, Christopher J; Custelcean, Radu; Hay, Benjamin; Bill, Nathan; Sessler, Jonathan L.; Moyer, Bruce A

    2011-01-01

    meso-Octamethylcalix[4]pyrrole (C4P) enhances sulfate selectivity in solvent extraction by Aliquat 336N, an effect ascribed to the supramolecular preorganization and thermodynamic stability imparted by insertion of the methyl group of the Aliquat cation into the cup of C4P in its cone conformation.

  8. WATER-LITHIUM BROMIDE DOUBLE-EFFECT ABSORPTION COOLING ANALYSIS

    Office of Scientific and Technical Information (OSTI)

    ... 9 3 . 5 5 9 9 t 8 3 2 - 1 0 2 5 . 0 5 7 f t3B3 9.14021 C C l - 7 8 4 4 3 3 0 r S C C ... ( P I ) ) + T * B H l + C C l X <-BB-SQRT(t38*BH-4. * A A + C C ) ) 2 a A A C O M P ...

  9. Role for DNA methylation in the regulation of miR-200c and miR-141 expression in normal and cancer cells

    SciTech Connect (OSTI)

    Vrba, Lukas; Jensen, Taylor J.; Garbe, James C.; Heimark, Ronald L.; Cress, Anne E.; Dickinson, Sally; Stampfer, Martha R.; Futscher, Bernard W.

    2009-12-23

    BACKGROUND: The microRNA-200 family participates in the maintenance of an epithelial phenotype and loss of its expression can result in epithelial to mesenchymal transition (EMT). Furthermore, the loss of expression of miR-200 family members is linked to an aggressive cancer phenotype. Regulation of the miR-200 family expression in normal and cancer cells is not fully understood. METHODOLOGY/ PRINCIPAL FINDINGS: Epigenetic mechanisms participate in the control of miR-200c and miR-141 expression in both normal and cancer cells. A CpG island near the predicted mir-200c/mir-141 transcription start site shows a striking correlation between miR-200c and miR-141 expression and DNA methylation in both normal and cancer cells, as determined by MassARRAY technology. The CpG island is unmethylated in human miR-200/miR-141 expressing epithelial cells and in miR-200c/miR-141 positive tumor cells. The CpG island is heavily methylated in human miR-200c/miR-141 negative fibroblasts and miR-200c/miR-141 negative tumor cells. Mouse cells show a similar inverse correlation between DNA methylation and miR-200c expression. Enrichment of permissive histone modifications, H3 acetylation and H3K4 trimethylation, is seen in normal miR-200c/miR-141-positive epithelial cells, as determined by chromatin immunoprecipitation coupled to real-time PCR. In contrast, repressive H3K9 dimethylation marks are present in normal miR-200c/miR-141-negative fibroblasts and miR-200c/miR-141 negative cancer cells and the permissive histone modifications are absent. The epigenetic modifier drug, 5-aza-2'-deoxycytidine, reactivates miR-200c/miR-141 expression showing that epigenetic mechanisms play a functional role in their transcriptional control. CONCLUSIONS/ SIGNIFICANCE: We report that DNA methylation plays a role in the normal cell type-specific expression of miR-200c and miR-141 and this role appears evolutionarily conserved, since similar results were obtained in mouse. Aberrant DNA methylation of the miR-200c/141 CpG island is closely linked to their inappropriate silencing in cancer cells. Since the miR-200c cluster plays a significant role in EMT, our results suggest an important role for DNA methylation in the control of phenotypic conversions in normal cells.

  10. Gestational exposure to diethylstilbestrol alters cardiac structure/function, protein expression and DNA methylation in adult male mice progeny

    SciTech Connect (OSTI)

    Haddad, Rami, E-mail: rami.haddad@mail.mcgill.ca [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada) [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada); Division of Experimental Medicine, Department of Medicine, McGill University, 850 Sherbrooke Street, Montral, Qubec, Canada H3A 1A2 (Canada); Kasneci, Amanda, E-mail: amanda.kasneci@mail.mcgill.ca [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada)] [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada); Mepham, Kathryn, E-mail: katherine.mepham@mail.mcgill.ca [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada) [Lady Davis Institute for Medical Research, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada); Division of Experimental Medicine, Department of Medicine, McGill University, 850 Sherbrooke Street, Montral, Qubec, Canada H3A 1A2 (Canada); Sebag, Igal A., E-mail: igal.sebag@mcgill.ca [Division of Cardiology, Jewish General Hospital, 3755 chemin Cote Ste Catherine, Montral, Qubec, Canada H3T 1E2 (Canada); and others

    2013-01-01

    Pregnant women, and thus their fetuses, are exposed to many endocrine disruptor compounds (EDCs). Fetal cardiomyocytes express sex hormone receptors making them potentially susceptible to re-programming by estrogenizing EDCs. Diethylstilbestrol (DES) is a proto-typical, non-steroidal estrogen. We hypothesized that changes in adult cardiac structure/function after gestational exposure to the test compound DES would be a proof in principle for the possibility of estrogenizing environmental EDCs to also alter the fetal heart. Vehicle (peanut oil) or DES (0.1, 1.0 and 10.0 ?g/kg/da.) was orally delivered to pregnant C57bl/6n dams on gestation days 11.514.5. At 3 months, male progeny were left sedentary or were swim trained for 4 weeks. Echocardiography of isoflurane anesthetized mice revealed similar cardiac structure/function in all sedentary mice, but evidence of systolic dysfunction and increased diastolic relaxation after swim training at higher DES doses. The calcium homeostasis proteins, SERCA2a, phospholamban, phospho-serine 16 phospholamban and calsequestrin 2, are important for cardiac contraction and relaxation. Immunoblot analyses of ventricle homogenates showed increased expression of SERCA2a and calsequestrin 2 in DES mice and greater molecular remodeling of these proteins and phospho-serine 16 phospholamban in swim trained DES mice. DES increased cardiac DNA methyltransferase 3a expression and DNA methylation in the CpG island within the calsequestrin 2 promoter in heart. Thus, gestational DES epigenetically altered ventricular DNA, altered cardiac function and expression, and reduced the ability of adult progeny to cardiac remodel when physically challenged. We conclude that gestational exposure to estrogenizing EDCs may impact cardiac structure/function in adult males. -- Highlights: ? Gestational DES changes cardiac SERCA2a and CASQ2 expression. ? Echocardiography identified systolic dysfunction and increased diastolic relaxation. ? DES increased DNMT3a expression and increased CpG DNA methylation. ? DES impacts fetal heart reducing cardiac reserve on challenge in adulthood. ? Fetal heart can be re-programmed by a non-steroidal estrogen.

  11. Photocatalytic degradation of methyl orange dye in water solutions in the presence of MWCNT/TiO{sub 2} composites

    SciTech Connect (OSTI)

    Da Dalt, S.; Alves, A.K.; Bergmann, C.P.

    2013-05-15

    Highlights: ? MWCNTs/TiO{sub 2} composites were obtained to degrade organic dyes in water. ? MWCNT/TiO{sub 2} composites were analyzed by photocatalysis and structural characterization. ? The photocatalytic shows efficient method for the degradation of dyes from aqueous effluents. - Abstract: The textile and dyestuff industries are the primary sources of the release of synthetic dyes into the environment and usually there are major pollutants in dye wastewaters. Because of their toxicity and slow degradation, these dyes are categorized as environmentally hazardous materials. In this context, carbon nanotubes/TiO{sub 2} (CNTs/TiO{sub 2}) composites were prepared using multi-walled CNTs (MWCNTs), titanium (IV) propoxide and commercial TiO{sub 2} (P25{sup }) as titanium oxide sources, to degrade the methyl orange dye in solution through photocatalyst activity using UV irradiation. The composites were prepared by solution processing followed by thermal treatment at 400, 500 and 600 C. The heterojunction between nanotubes and TiO{sub 2} was confirmed by XRD, specific surface area. The coating morphology was observed with SEM and TEM.

  12. Effects of Turbulence on the Combustion Properties of Partially Premixed Flames of Canola Methyl Ester and Diesel Blends

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

    Dhamale, N.; Parthasarathy, R. N.; Gollahalli, S. R.

    2011-01-01

    Canola methyl ester (CME) is a biofuel that is a renewable alternative energy resource and is produced by the transesterification of canola oil. The objective of this study was to document the effects of turbulence on the combustion characteristics of blends of CME and No 2 diesel fuel in a partially-premixed flame environment. The experiments were conducted with mixtures of pre-vaporized fuel and air at an initial equivalence ratio of 7 and three burner exit Reynolds numbers, 2700, 3600, and 4500. Three blends with 25, 50, and 75% volume concentration of CME were studied. The soot volume fraction was highestmore » for the pure diesel flames and did not change significantly with Reynolds number due to the mutually compensating effects of increased carbon input rate and increased air entrainment as the Reynolds number was increased. The global NOx emission index was highest and the CO emission index was the lowest for the pure CME flame, and varied non-monotonically with biofuel content in the blend The mean temperature and the NOx concentration at three-quarter flame height were generally correlated, indicating that the thermal mechanism of NOx formation was dominant in the turbulent biofuel flames also.« less

  13. Hydrothermal synthesis of Mn vanadate nanosheets and visible-light photocatalytic performance for the degradation of methyl blue

    SciTech Connect (OSTI)

    Pei, L.Z. Xie, Y.K.; Pei, Y.Q.; Jiang, Y.X.; Yu, H.Y.; Cai, Z.Y.

    2013-07-15

    Graphical abstract: - Highlights: Mn vanadate nanosheets have been synthesized by simple hydrothermal process. The formation of Mn vanadate nanosheets can be controlled by growth conditions. Mn vanadate nanosheets exhibit good photocatalytic activities for methyl blue. - Abstract: Mn vanadate nanosheets have been synthesized via a facile hydrothermal route using ammonium metavanadate and Mn acetate as the raw materials, polyvinyl pyrrolidone (PVP) as the surfactant. X-ray diffraction (XRD) shows that the Mn vanadate nanosheets are composed of monoclinic MnV{sub 2}O{sub 6} phase. Scanning electron microscopy (SEM) observation indicates that the nanosheets have the average thickness of about 50 nm, length of 210 ?m and width of 800 nm to 2 ?m. The growth process of the Mn vanadate nanosheets has also been discussed based on the analysis of the roles of the growth conditions on the formation of the Mn vanadate nanosheets. The nanosheets show good photocatalytic activities for the degradation of methylene blue (MB) under visible light irradiation. About 72.96% MB can be degraded after visible light irradiation for 1 h over 10 mg Mn vanadate nanosheets in 10 mL MB solution with the concentration of 10 mg L{sup ?1}.

  14. Synthesis of 6-Methyl-9-n-propyldibenzothiophene-4-ol. Quarterly technical progress report No. 5, July 28--October 28, 1991

    SciTech Connect (OSTI)

    Not Available

    1991-10-28

    The material presented here has been described to some extent in Status Reports 12, 13, and 14 and covers the progress toward the synthesis of the modified target molecules 9-isopropyl-4-methoxy-6-methyldibenzothiophene (13) and 9-isopropyl-6-methyldibenzothiophene-4-ol (14). It is divided into three parts: (a) Dehydrogenation experiments On tetrahydrodibenzothiophene 12. (b) methoxyl methyl cleavage of 13 to 14 using boron tribromide. (c) isolation and purification of methoxydibenzothiophene 13.

  15. Structures of Escherichia coli DNA adenine methyltransferase (Dam) in complex with a non-GATC sequence: Potential implications for methylation-independent transcriptional repression

    SciTech Connect (OSTI)

    Horton, John R.; Zhang, Xing; Blumenthal, Robert M.; Cheng, Xiaodong

    2015-04-06

    DNA adenine methyltransferase (Dam) is widespread and conserved among the γ-proteobacteria. Methylation of the Ade in GATC sequences regulates diverse bacterial cell functions, including gene expression, mismatch repair and chromosome replication. Dam also controls virulence in many pathogenic Gram-negative bacteria. An unexplained and perplexing observation about Escherichia coli Dam (EcoDam) is that there is no obvious relationship between the genes that are transcriptionally responsive to Dam and the promoter-proximal presence of GATC sequences. Here, we demonstrate that EcoDam interacts with a 5-base pair non-cognate sequence distinct from GATC. The crystal structure of a non-cognate complex allowed us to identify a DNA binding element, GTYTA/TARAC (where Y = C/T and R = A/G). This element immediately flanks GATC sites in some Dam-regulated promoters, including the Pap operon which specifies pyelonephritis-associated pili. In addition, Dam interacts with near-cognate GATC sequences (i.e. 3/4-site ATC and GAT). All together, these results imply that Dam, in addition to being responsible for GATC methylation, could also function as a methylation-independent transcriptional repressor.

  16. Solgel auto combustion synthesis of CoFe{sub 2}O{sub 4}/1-methyl-2-pyrrolidone nanocomposite with ethylene glycol: Its magnetic characterization

    SciTech Connect (OSTI)

    Topkaya, R.; Kurtan, U.; Junejo, Y.; Baykal, A.

    2013-09-01

    Graphical abstract: - Highlights: CoFe{sub 2}O{sub 4} was generated by solgel autocombustion using 1-methyl-2-pyrrolidone and ethylene glycol. The presence of spin-disordered surface layer on magnetic core was established. A linear dependence of the coercivity on temperature was fitted to Kneller's law. - Abstract: Magnetic nanoparticles were generated by solgel auto combustion synthesis of metal salts in the presence of 1-methyl-2-pyrrolidone, a functional solvent and ethylene glycol as usual solvent. The average crystallite size was obtained by using line profile fitting as 11 5 nm. The saturation magnetization value decreases with usage of the ethylene glycol in synthesis. The observed exchange bias effect further confirms the existence of the magnetically ordered core surrounded by spin-disordered surface layer and the ethylene glycol. Square-root temperature dependence of coercivity can be fitted to Kneller's law in the temperature range of 10400 K. The reduced remanent magnetization values lower than the theoretical value of 0.5 for non-interacting single domain particles indicate the CoFe{sub 2}O{sub 4}-1-methyl-2-pyrrolidone nanocomposite to have uniaxial anisotropy instead of the expected cubic anisotropy according to the StonerWohlfarth model.

  17. Structures of Escherichia coli DNA adenine methyltransferase (Dam) in complex with a non-GATC sequence: Potential implications for methylation-independent transcriptional repression

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

    Horton, John R.; Zhang, Xing; Blumenthal, Robert M.; Cheng, Xiaodong

    2015-04-06

    DNA adenine methyltransferase (Dam) is widespread and conserved among the γ-proteobacteria. Methylation of the Ade in GATC sequences regulates diverse bacterial cell functions, including gene expression, mismatch repair and chromosome replication. Dam also controls virulence in many pathogenic Gram-negative bacteria. An unexplained and perplexing observation about Escherichia coli Dam (EcoDam) is that there is no obvious relationship between the genes that are transcriptionally responsive to Dam and the promoter-proximal presence of GATC sequences. Here, we demonstrate that EcoDam interacts with a 5-base pair non-cognate sequence distinct from GATC. The crystal structure of a non-cognate complex allowed us to identify amore » DNA binding element, GTYTA/TARAC (where Y = C/T and R = A/G). This element immediately flanks GATC sites in some Dam-regulated promoters, including the Pap operon which specifies pyelonephritis-associated pili. In addition, Dam interacts with near-cognate GATC sequences (i.e. 3/4-site ATC and GAT). All together, these results imply that Dam, in addition to being responsible for GATC methylation, could also function as a methylation-independent transcriptional repressor.« less

  18. The Vital Function of Fe3O4@Au nanocomposites for Hydrolase Biosensor Design and Its Application in Detection of Methyl Parathion

    SciTech Connect (OSTI)

    Zhao, Yuting; Zhang, Weiying; Lin, Yuehe; Du, Dan

    2013-02-04

    A nanocomposite of gold nanoparticles (AuNPs) decorating a magnetic Fe3O4 core was synthesized using cysteamine (SHNH2) as linker, and characterized by TEM, XPS, UV and electrochemistry. Then a hydrolase biosensor, based on self-assembly of methyl parathion hydrolase (MPH) on the Fe3O4@Au nanocomposite, was developed for sensitive and selective detection of the organophosphorus pesticide (OP) methyl parathion. The magnetic nanocomposite provides an easy way to construct the enzyme biosensor by simply exerting an external magnetic field, and also provides a simple way to renew the electrode surface by removing the magnet. Unlike inhibition-based enzyme biosensors, the hydrolase is not poisoned by OPs and thus is reusable for continuous measurement. AuNPs not only provide a large surface area, high loading efficiency and fast electron transfer, but also stabilize the enzyme through electrostatic interactions. The MPH biosensor shows rapid response and high selectivity for detection of methyl parathion, with a linear range from 0.5 to 1000 ng/mL and a detection limit of 0.1 ng/mL. It also shows acceptable reproducibility and stability. The simplicity and ease of operation of the proposed method has great potential for on-site detection of PS containing pesticides and provides a promising strategy to construct a robust biosensor.

  19. Structural and biochemical insights into 2′-O-methylation at the 3′-terminal nucleotide of RNA by Hen1

    SciTech Connect (OSTI)

    Chan, Chio Mui; Zhou, Chun; Brunzelle, Joseph S.; Huang, Raven H.

    2010-01-28

    Small RNAs of {approx}20-30 nt have diverse and important biological roles in eukaryotic organisms. After being generated by Dicer or Piwi proteins, all small RNAs in plants and a subset of small RNAs in animals are further modified at their 3'-terminal nucleotides via 2'-O-methylation, carried out by the S-adenosylmethionine-dependent methyltransferase (MTase) Hen1. Methylation at the 3' terminus is vital for biological functions of these small RNAs. Here, we report four crystal structures of the MTase domain of a bacterial homolog of Hen1 from Clostridium thermocellum and Anabaena variabilis, which are enzymatically indistinguishable from the eukaryotic Hen1 in their ability to methylate small single-stranded RNAs. The structures reveal that, in addition to the core fold of the MTase domain shared by other RNA and DNA MTases, the MTase domain of Hen1 possesses a motif and a domain that are highly conserved and are unique to Hen1. The unique motif and domain are likely to be involved in RNA substrate recognition and catalysis. The structures allowed us to construct a docking model of an RNA substrate bound to the MTase domain of bacterial Hen1, which is likely similar to that of the eukaryotic counterpart. The model, supported by mutational studies, provides insight into RNA substrate specificity and catalytic mechanism of Hen1.

  20. {sup 13}C-METHYL FORMATE: OBSERVATIONS OF A SAMPLE OF HIGH-MASS STAR-FORMING REGIONS INCLUDING ORION-KL AND SPECTROSCOPIC CHARACTERIZATION

    SciTech Connect (OSTI)

    Favre, Ccile; Bergin, Edwin A.; Crockett, Nathan R.; Neill, Justin L.; Carvajal, Miguel; Field, David; Jrgensen, Jes K.; Bisschop, Suzanne E.; Brouillet, Nathalie; Despois, Didier; Baudry, Alain; Kleiner, Isabelle; Marguls, Laurent; Huet, Thrse R.; Demaison, Jean E-mail: miguel.carvajal@dfa.uhu.es

    2015-01-01

    We have surveyed a sample of massive star-forming regions located over a range of distances from the Galactic center for methyl formate, HCOOCH{sub 3}, and its isotopologues H{sup 13}COOCH{sub 3} and HCOO{sup 13}CH{sub 3}. The observations were carried out with the APEX telescope in the frequency range 283.4-287.4GHz. Based on the APEX observations, we report tentative detections of the {sup 13}C-methyl formate isotopologue HCOO{sup 13}CH{sub 3} toward the following four massive star-forming regions: Sgr B2(N-LMH), NGC6334 IRS 1, W51 e2, and G19.61-0.23. In addition, we have used the 1mm ALMA science verification observations of Orion-KL and confirm the detection of the {sup 13}C-methyl formate species in Orion-KL and image its spatial distribution. Our analysis shows that the {sup 12}C/{sup 13}C isotope ratio in methyl formate toward the Orion-KL Compact Ridge and Hot Core-SW components (68.4 10.1 and 71.4 7.8, respectively) are, for both the {sup 13}C-methyl formate isotopologues, commensurate with the average {sup 12}C/{sup 13}C ratio of CO derived toward Orion-KL. Likewise, regarding the other sources, our results are consistent with the {sup 12}C/{sup 13}C in CO. We also report the spectroscopic characterization, which includes a complete partition function, of the complex H{sup 13}COOCH{sub 3} and HCOO{sup 13}CH{sub 3} species. New spectroscopic data for both isotopomers H{sup 13}COOCH{sub 3} and HCOO{sup 13}CH{sub 3}, presented in this study, have made it possible to measure this fundamentally important isotope ratio in a large organic molecule for the first time.

  1. Photophysics and morphology of poly (3-dodecylthienylenevinylene)-[6,6]-phenyl-C{sub 61}-butyric acid methyl ester composite

    SciTech Connect (OSTI)

    Lafalce, E.; Toglia, P.; Jiang, X.; Zhang, C.

    2012-05-21

    A series of low band gap poly(3-dodecylthienylenevinylene) (PTV) with controlled morphological order have been synthesized and blended with the electron acceptor [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM) for organic photovoltaic devices. Two polymers with the most and least side chain regioregularity were chosen in this work, namely the PTV010 and PTV55, respectively. Using photoluminescence, photo-induced absorption spectroscopy, and atomic force microscopy, we find no direct evidence of photoinduced charge transfer between the two constituents, independent of the bulk-heterojunction morphology of the film, although the possibility of formation of P{sup +}/C{sub 60}{sup -} charge transfer complex was not completely ruled out. The large exciton binding energy (E{sub b} = 0.6 eV) in PTV inhibits the photoinduced electron transfer from PTV to PCBM. In addition, excitons formed on polymer chains suffer ultrafast (

  2. Accurate and Reliable Quantification of Total Microalgal Fuel Potential as Fatty Acid Methyl Esters by in situ Transesterfication

    SciTech Connect (OSTI)

    Laurens, L. M. L.; Quinn, M.; Van Wychen, S.; Templeton, D. W.; Wolfrum, E. J.

    2012-04-01

    In the context of algal biofuels, lipids, or better aliphatic chains of the fatty acids, are perhaps the most important constituents of algal biomass. Accurate quantification of lipids and their respective fuel yield is crucial for comparison of algal strains and growth conditions and for process monitoring. As an alternative to traditional solvent-based lipid extraction procedures, we have developed a robust whole-biomass in situ transesterification procedure for quantification of algal lipids (as fatty acid methyl esters, FAMEs) that (a) can be carried out on a small scale (using 4-7 mg of biomass), (b) is applicable to a range of different species, (c) consists of a single-step reaction, (d) is robust over a range of different temperature and time combinations, and (e) tolerant to at least 50% water in the biomass. Unlike gravimetric lipid quantification, which can over- or underestimate the lipid content, whole biomass transesterification reflects the true potential fuel yield of algal biomass. We report here on the comparison of the yield of FAMEs by using different catalysts and catalyst combinations, with the acid catalyst HCl providing a consistently high level of conversion of fatty acids with a precision of 1.9% relative standard deviation. We investigate the influence of reaction time, temperature, and biomass water content on the measured FAME content and profile for 4 different samples of algae (replete and deplete Chlorella vulgaris, replete Phaeodactylum tricornutum, and replete Nannochloropsis sp.). We conclude by demonstrating a full mass balance closure of all fatty acids around a traditional lipid extraction process.

  3. Using physiologically based pharmacokinetic modeling to address nonlinear kinetics and changes in rodent physiology and metabolism due to aging and adaptation in deriving reference values for propylene glycol methyl ether and propylene glycol methyl ether acetate.

    SciTech Connect (OSTI)

    Kirman, C R.; Sweeney, Lisa M.; Corley, Rick A.; Gargas, M L.

    2005-04-01

    Reference values, including an oral reference dose (RfD) and an inhalation reference concentration (RfC), were derived for propylene glycol methyl ether (PGME), and an oral RfD was derived for its acetate (PGMEA). These values were based upon transient sedation observed in F344 rats and B6C3F1 mice during a two-year inhalation study. The dose-response relationship for sedation was characterized using internal dose measures as predicted by a physiologically based pharmacokinetic (PBPK) model for PGME and its acetate. PBPK modeling was used to account for changes in rodent physiology and metabolism due to aging and adaptation, based on data collected during weeks 1, 2, 26, 52, and 78 of a chronic inhalation study. The peak concentration of PGME in richly perfused tissues was selected as the most appropriate internal dose measure based upon a consideration of the mode of action for sedation and similarities in tissue partitioning between brain and other richly perfused tissues. Internal doses (peak tissue concentrations of PGME) were designated as either no-observed-adverse-effect levels (NOAELs) or lowest-observed-adverse-effect levels (LOAELs) based upon the presence or absence of sedation at each time-point, species, and sex in the two year study. Distributions of the NOAEL and LOAEL values expressed in terms of internal dose were characterized using an arithmetic mean and standard deviation, with the mean internal NOAEL serving as the basis for the reference values, which was then divided by appropriate uncertainty factors. Where data were permitting, chemical-specific adjustment factors were derived to replace default uncertainty factor values of ten. Nonlinear kinetics are were predicted by the model in all species at PGME concentrations exceeding 100 ppm, which complicates interspecies and low-dose extrapolations. To address this complication, reference values were derived using two approaches which differ with respect to the order in which these extrapolations were performed: (1) uncertainty factor application followed by interspecies extrapolation (PBPK modeling); and (2) interspecies extrapolation followed by uncertainty factor application. The resulting reference values for these two approaches are substantially different, with values from the former approach being 7-fold higher than those from the latter approach. Such a striking difference between the two approaches reveals an underlying issue that has received little attention in the literature regarding the application of uncertainty factors and interspecies extrapolations to compounds where saturable kinetics occur in the range of the NOAEL. Until such discussions have taken place, reference values based on the latter approach are recommended for risk assessments involving human exposures to PGME and PGMEA.

  4. Controlling DNA Methylation

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

    ... Induced DNA bending. Primary Citation Sawaya, M. R. Zhu, Z., Mersha, F., Chan, S-h., ... restriction-modification system control element C.BclI and mapping of its binding site. ...

  5. Analytical Methodologies for Detection of Gamma-Valerolactone, Delta-Valerolactone, Acephate and Azinphos Methyl and Their Associated Metabolites in Complex Biological Matrices

    SciTech Connect (OSTI)

    Zink, E.; Clark, R.; Grant, K.; Campbell, J.; Hoppe, E.

    2005-01-01

    Non-invasive biomonitoring for chemicals of interest in law enforcement and similar monitoring of pesticides, together with their metabolites, can not only save money but can lead to faster medical attention for individuals exposed to these chemicals. This study describes methods developed for the analysis of gamma-valerolactone (GVL), delta-valerolactone (DVL), acephate, and azinphos methyl in saliva and serum. Liquid chromatography/mass spectrometry (LC/MS) operated in the negative and positive ion mode and gas chromatography/mass spectrometry (GC/MS) were used to analyze GVL and DVL. Although both analytical techniques worked well, lower detection limits were obtained with GC/MS. The lactones and their corresponding sodium salts were spiked into both saliva and serum. The lactones were isolated from saliva or serum using newly developed extraction techniques and then subsequently analyzed using GC/MS. The sodium salts of the lactones are nonvolatile and require derivatization prior to analysis by this method. N-methyl-N-(t-butyldimethylsilyl)-trifluoroacetamide (MTBSTFA) was ultimately selected as the reagent for derivatization because the acidic conditions required for reactions with diazomethane caused the salts to undergo intramolecular cyclization to the corresponding lactones. In vitro studies were conducted using rat liver microsomes to determine other metabolites associated with these compounds. Azinphos methyl and acephate are classified as organophosphate pesticides, and are known to be cholinesterase inhibitors in humans and insects, causing neurotoxicity. For this reason they have both exposure and environmental impact implications. These compounds were spiked into serum and saliva and prepared for analysis by GC/MS. Continuation of this research would include analysis by GC/MS under positive ion mode to determine the parent ions of the unknown metabolites. Further research is planned through an in vivo analysis of the lactones and pesticides. These methodologies could be extended for further analysis of other similar compounds.

  6. Properties of electrospun CdS and CdSe filled poly(methyl methacrylate) (PMMA) nanofibres

    SciTech Connect (OSTI)

    Mthethwa, T.P.; Moloto, M.J.; De Vries, A.; Matabola, K.P.

    2011-04-15

    Graphical abstract: SEM images of CdS/PMMA showing coiling as loading of CdS nanoparticles is increased. Thermal stability is increased with increase in %loading of both CdS and CdSe nanoparticles. Research highlights: {yields} TOPO-capped CdS and HDA-capped CdSe nanoparticles were synthesized and fully characterized. {yields} The nanoparticles were mixed with the polymer, PMMA using electrospinning technique using 2, 5 and 10% weight loadings. {yields} The mixture was spun to produce fibres with optical and thermal properties showing significant change and also the increase in loading causing bending or spiraling. {yields} Both TEM images for nanoparticles and SEM for fibres shows the morphology and sizes of the particles. -- Abstract: Electrospinning technique was used to fabricate poly(methyl methacrylate) (PMMA) fibres incorporating CdS and CdSe quantum dots (nanoparticles). Different nanoparticle loadings (2, 5 and 10 wt% with respect to PMMA) were used and the effect of the quantum dots on the properties of the fibres was studied. The optical properties of the hybrid composite fibres were investigated by photoluminescence and UV-vis spectrophotometry. Scanning electron microscopy (SEM), X-ray diffraction and FTIR spectrophotometry were also used to investigate the morphology and structure of the fibres. The optical studies showed that the size-tunable optical properties can be achieved in the polymer fibres by addition of quantum dots. SEM images showed that the morphologies of the fibres were dependent on the added amounts of quantum dots. A spiral type of morphology was observed with an increase in the concentration of CdS and CdSe nanoparticles. Less beaded structures and bigger diameter fibres were obtained at higher quantum dot concentrations. X-ray diffractometry detected the amorphous peaks of the polymer and even after the quantum dots were added and the FTIR analysis shows that there was no considerable interaction between the quantum dots and the polymer fibres at low concentration of quantum dots however at higher concentrations some interactions were observed which shows that QDs were present on the surfaces of the fibres.

  7. Manipulation of the HIF–Vegf pathway rescues methyl tert-butyl ether (MTBE)-induced vascular lesions

    SciTech Connect (OSTI)

    Bonventre, Josephine A.; Kung, Tiffany S.; White, Lori A.; Cooper, Keith R.

    2013-12-15

    Methyl tert-butyl ether (MTBE) has been shown to be specifically anti-angiogenic in piscine and mammalian model systems at concentrations that appear non-toxic in other organ systems. The mechanism by which MTBE targets developing vascular structures is unknown. A global transcriptome analysis of zebrafish embryos developmentally exposed to 0.00625–5 mM MTBE suggested that hypoxia inducible factor (HIF)-regulated pathways were affected. HIF-driven angiogenesis via vascular endothelial growth factor (vegf) is essential to the developing vasculature of an embryo. Three rescue studies were designed to rescue MTBE-induced vascular lesions: pooled blood in the common cardinal vein (CCV), cranial hemorrhages (CH), and abnormal intersegmental vessels (ISV), and test the hypothesis that MTBE toxicity was HIF–Vegf dependent. First, zebrafish vegf-a over-expression via plasmid injection, resulted in significantly fewer CH and ISV lesions, 46 and 35% respectively, in embryos exposed to 10 mM MTBE. Then HIF degradation was inhibited in two ways. Chemical rescue by N-oxaloylglycine significantly reduced CCV and CH lesions by 30 and 32% in 10 mM exposed embryos, and ISV lesions were reduced 24% in 5 mM exposed zebrafish. Finally, a morpholino designed to knock-down ubiquitin associated von Hippel–Lindau protein, significantly reduced CCV lesions by 35% in 10 mM exposed embryos. In addition, expression of some angiogenesis related genes altered by MTBE exposure were rescued. These studies demonstrated that MTBE vascular toxicity is mediated by a down regulation of HIF–Vegf driven angiogenesis. The selective toxicity of MTBE toward developing vasculature makes it a potentially useful chemical in the designing of new drugs or in elucidating roles for specific angiogenic proteins in future studies of vascular development. - Highlights: • Global gene expression of MTBE exposed zebrafish suggested altered HIF1 signaling. • Over expression of zebrafish vegf-a rescues MTBE-induced vascular lesions. • Inhibiting PHD or knocking down VHL rescues MTBE-induced vascular lesions. • HIF1-Vegf driven angiogenesis is a target for MTBE vascular toxicity.

  8. Analysis of methyl neodecanamide in lake water by reversed-phase high performance liquid chromatography and gas chromatography-mass spectrometry

    SciTech Connect (OSTI)

    Rasmussen, H.T.; Friedman, S.K.; Mustilli, A.J.; McDonough, R.; McPherson, B.P. )

    1994-01-01

    Methyl Neodecanamide (MNDA) has been quantified in lake water at levels of 0.1 to 1,000 ppm. Total recoveries from spiked placebos were 99.8 [+-] 2.3% at the 1,000 ppm level and 98.3 [+-] 4.3% at the 0.1 ppm level (based on 54 determinations at each level). Plots of actual concentrations vs. determined concentrations were linear from 0.07--0.13 and 700--1,300 ppm (r > 0.999). Stability of MNDA in lake water was verified by determining the composition by GC/MS immediately after dissolution and after 3 days.

  9. Synthesis of 6-Methyl-9-propyldibenzothiophene-4-ol amended to 9-isopropyl-6-methyldibenzothiophene-4-ol. Final technical report, July 25, 1991--January 25, 1993

    SciTech Connect (OSTI)

    Eisenbraun, E.J.

    1992-02-17

    This is a draft final technical report on Task 1 of a contract to synthesize 6-Methyl-9-propyldibenzothiophene-4-ol, as amended to 9- isopropyl-6-methyldibenzothiophene-4-ol. This report is a compilation of data presented in earlier reports. The first annual report dealt with an attempted synthesis of 4-methoxy-6-methyl-9- propyldibenzothiophene (the original target compound), the successful synthesis and delivery of 200 grams of the sulfide 1,4-diethyl-2- [(2{prime}-methoxyphenyl)-thio]benzene, and initial work on a new synthesis route for the preparation of the new target compound 9- isopropyl-6-methyldibenzothiophene-4-ol. The change to the new target compound and the new synthesis route became necessary when it was learned that the sulfide mixture could not be cyclized to the substituted dibenzothiophene mixture. The second annual report described the successful preparation of 45 g of the new target compound using the new synthesis route. Subsequently funds were provided to synthesize an additional 45 g of the new target using the same reaction scheme. This task was recently completed.

  10. INSIGHTS INTO SURFACE HYDROGENATION IN THE INTERSTELLAR MEDIUM: OBSERVATIONS OF METHANIMINE AND METHYL AMINE IN Sgr B2(N)

    SciTech Connect (OSTI)

    Halfen, D. T.; Ziurys, L. M.; Ilyushin, V. V. E-mail: lziurys@as.arizona.edu

    2013-04-10

    Multiple observations of methanimine (CH{sub 2}NH) and methyl amine (CH{sub 3}NH{sub 2}) have been performed toward Sgr B2(N) at 1, 2, and 3 mm using the Submillimeter Telescope and the 12 m antenna of the Arizona Radio Observatory. In the frequency range 68-280 GHz, 23 transitions of CH{sub 2}NH and 170 lines of CH{sub 3}NH{sub 2} have been observed as individual, distinguishable features, although some are partially blended with other lines. For CH{sub 2}NH, the line profiles indicate V{sub LSR} = 64.2 {+-} 1.4 km s{sup -1} and {Delta}V{sub 1/2} = 13.8 {+-} 2.8 km s{sup -1}, while V{sub LSR} = 63.7 {+-} 1.6 km s{sup -1} and {Delta}V{sub 1/2} = 15.1 {+-} 3.0 km s{sup -1} for CH{sub 3}NH{sub 2}, parameters that are very similar to those of other organic species in Sgr B2(N). From these data, rotational diagrams were constructed for both species. In the case of CH{sub 2}NH, a rotational temperature of T{sub rot} = 44 {+-} 13 K and a column density of N{sub tot} = (9.1 {+-} 4.4) Multiplication-Sign 10{sup 14} cm{sup -2} were determined from the analysis. For CH{sub 3}NH{sub 2}, T{sub rot} = 159 {+-} 30 K and N{sub tot} = (5.0 {+-} 0.9) Multiplication-Sign 10{sup 15} cm{sup -2}, indicating that this species is present in much warmer gas than CH{sub 2}NH. The fractional abundances for CH{sub 2}NH and CH{sub 3}NH{sub 2} were established to be f (H{sub 2}) Almost-Equal-To 3.0 Multiplication-Sign 10{sup -10} and f (H{sub 2}) Almost-Equal-To 1.7 Multiplication-Sign 10{sup -9}, respectively. It has been proposed that CH{sub 2}NH is formed on grains via hydrogenation of HCN; further hydrogenation of CH{sub 2}NH on surfaces leads to CH{sub 3}NH{sub 2}. However, given the dissimilarity between the rotational temperatures and distributions of CH{sub 2}NH and CH{sub 3}NH{sub 2} in Sgr B2, it is improbable that these species are closely related synthetically, at least in this source. Both CH{sub 2}NH and CH{sub 3}NH{sub 2} are more likely created by neutral-neutral processes in the gas phase.

  11. On the correlation between the photoexcitation pathways and the critical energies required for ablation of poly(methyl methacrylate): A molecular dynamics study

    SciTech Connect (OSTI)

    Conforti, Patrick F.; Prasad, Manish; Garrison, Barbara J.

    2008-05-15

    The energetics initiating ablation in poly(methyl methacrylate) (PMMA) are studied using molecular dynamics (MD) simulation. The critical energy to initiate ablation in PMMA following the absorption of photons is investigated for two penetration depths along a range of fluences using a coarse-grained, hybrid Monte Carlo-MD scheme. Both heating and direct bond scission are simulated separately after photon absorption with additional transformation of material occurring via chemical reactions following the photochemical bond cleavage. For a given type of absorption and reaction channel, a critical energy can well describe the amount of energy required to initiate ablation. The simulations show a decrease in the critical energy when a greater amount of photochemistry is introduced in the system. The simulations complement experimental studies and elucidate how enhanced photochemistry lowers ablation thresholds in polymer substrates.

  12. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

  13. Synthesis ofN-(2-chloro-5-methylthiophenyl)-N'-(3-methyl-thiophenyl)-N'-[3H3]methylguanidine, l brace [3H3]CNS-5161 r brace

    SciTech Connect (OSTI)

    Gibbs, Andrew R.; Morimoto, Hiromi; VanBrocklin, Henry F.; Williams, Philip G.; Biegon, Anat

    2001-09-28

    The preparation of the title compound, [{sup 3}H{sub 3}]CNS-5161, was accomplished in three steps starting with the production of [{sup 3}H{sub 3}]iodomethane (CT{sub 3}I). The intermediate N-[{sup 3}H{sub 3}]methyl-3-(thiomethylphenyl)cyanamide was prepared in 77% yield by the addition of CT{sub 3}I to 3-(thiomethylphenyl)cyanamide, previously treated with sodium hydride. Reaction of this tritiated intermediate with 2-chloro-5-thiomethylaniline hydrochloride formed the guanidine compound [{sup 3}H{sub 3}]CNS-5161. Purification by HPLC gave the desired labeled product in an overall yield of 9% with greater than 96% radiochemical purity and a final specific activity of 66 Ci mmol{sup -1}.

  14. K20E, an oxidative-coupling compound of methyl caffeate, exhibits anti-angiogenic activities through down-regulations of VEGF and VEGF receptor-2

    SciTech Connect (OSTI)

    Pan, Chun-Hsu; Lin, Wen-Hsin; Chien, Yi-Chung; Liu, Fon-Chang; Sheu, Ming-Jyh; Kuo, Yueh-Hsiung; Wu, Chieh-Hsi

    2015-01-15

    Anti-angiogenesis is one of the most popular clinical interventions for cancer chemotherapy. A series of synthesized derivative of methyl caffeate were used to evaluate the anti-angiogenic activity and to investigate possible pharmacological mechanisms in the present study. The most potent anti-angiogenic compound was evaluated in the experiments of murine allograft tumor model and Matrigel plug assay as well as cell models in the human umbilical vascular endothelial cells (HUVECs) and the LLC1 lung cancer cells. Our results suggested that K20E suppressed the tumor growth in the allograft tumor model and exhibited anti-angiogenic activity in Matrigel plug assay. Besides, HUVEC viability was found to be significantly reduced by arresting cell cycle at G{sub 2}/M phase and apoptosis. Cell migration, invasion, and tube formation of the HUVECs were also markedly suppressed by K20E treatment. K20E largely down-regulated the intracellular and secreted vascular endothelial growth factor (VEGF) in the LLC1 cancer cells. Besides, VEGF receptor-2 (VEGFR-2) and its downstream signaling cascades (AKT-mTOR and MEK1/2-ERK1/2) as well as gelatinases were all evidently reduced in the HUVECs treated with K20E. Inversely, K20E can up-regulate the expression levels of p53 and p21 proteins in the HUVECs. Based on these results, our study suggested that K20E possessed inhibiting angiogenesis through regulation of VEGF/VEGFR-2 and its downstream signaling cascades in the vascular endothelial cells (VECs). - Highlights: • K20E is an oxidative-coupling compound of methyl caffeate. • K20E exhibits anti-tumor and anti-angiogenesis effects. • K20E suppresses the expressions of VEGF and VEGF receptor-2 (VEGFR-2) proteins. • K20E deactivates VEGFR-2-mediated downstream signaling pathways to inhibit angiogenesis. • K20E up-regulates p53-p21 pathway to induce apoptosis and cell arrest at G2/M phase.

  15. Synthesis of [.sup.13C] and [.sup.2H] substituted methacrylic acid, [.sup.13C] and [.sup.2H] substituted methyl methacrylate and/or related compounds

    DOE Patents [OSTI]

    Alvarez, Marc A.; Martinez, Rodolfo A.; Unkefer, Clifford J.

    2008-01-22

    The present invention is directed to labeled compounds of the formulae ##STR00001## wherein Q is selected from the group consisting of --S--, --S(.dbd.O)--, and --S(.dbd.O).sub.2--, Z is selected from the group consisting of 1-naphthyl, substituted 1-naphthyl, 2-naphthyl, substituted 2-naphthyl, and phenyl groups with the structure ##STR00002## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4 and R.sub.5 are each independently selected from the group consisting of hydrogen, a C.sub.1-C.sub.4 lower alkyl, a halogen, and an amino group selected from the group consisting of NH.sub.2, NHR and NRR' where R and R' are each independently selected from the group consisting of a C.sub.1-C.sub.4 lower alkyl, an aryl, and an alkoxy group, and X is selected from the group consisting of hydrogen, a C.sub.1-C.sub.4 lower alkyl group, and a fully-deuterated C.sub.1-C.sub.4 lower alkyl group. The present invention is also directed to a process of preparing labeled compounds, e.g., process of preparing [.sup.13C]methacrylic acid by reacting a (CH.sub.3CH.sub.2O--.sup.13C(O)--.sup.13CH.sub.2)-- aryl sulfone precursor with .sup.13CHI to form a (CH.sub.3CH.sub.2O--.sup.13C(O)--.sup.13C(.sup.13CH.sub.3).sub.2)-- aryl sulfone intermediate, and, reacting the (CH.sub.3CH.sub.2O--.sup.13C(O)--.sup.13C(.sup.13CH.sub.3).sub.2)-- aryl sulfone intermediate with sodium hydroxide, followed by acid to form [.sup.13C]methacrylic acid. The present invention is further directed to a process of preparing [.sup.2H.sub.8]methyl methacrylate by reacting a (HOOC--C(C.sup.2H.sub.3).sub.2-- aryl sulfinyl intermediate with CD.sub.3I to form a (.sup.2H.sub.3COOC--C(C.sup.2H.sub.3).sub.2)-- aryl sulfinyl intermediate, and heating the(.sup.2H.sub.3COOC--C(C.sup.2H.sub.3).sub.2)-- aryl sulfinyl intermediate at temperatures and for time sufficient to form [.sup.2H.sub.8]methyl methacrylate.

  16. Stereochemical effects in the gas-phase pinacol rearrangement. 2. Ring contraction versus methyl migration in cis- and trans-1,2-dimethylcyclohexane-1,2-diol

    SciTech Connect (OSTI)

    de Petris, G.; Giacomello, P.; Pizzabiocca, A.; Renzi, G.; Speranza, M.

    1988-02-17

    The gas-phase pinacol rearrangement of cis- and trans-1,2-dimethylcyclohexane-1,2-diols, promoted by D/sub 3//sup +/, CH/sub 5//sup +//C/sub 2/H/sub 5//sup +/ and t-C/sub 4/H/sub 9//sup +/ ions, was studied by mass spectrometric and radiolytic methods in the pressure range 0.5-760 Torr. When product isomerization is inhibited, by using N(CH/sub 3/)/sub 3/ as a trapping reagent at high pressure, mixtures of 2,2-dimethylcyclohexanone and 1-acetyl-1-methylcyclopentane were recovered from the reaction. In methane, the trend of the measured relative rates for ring contraction (k/sub 5/), methyl or hydroxyl group migration (k/sub 6/) versus the rearrangement rate of pincaol itself (k/sub p/), is k/sub 6/(trans) approx. k/sub 5/(trans) greater than or equal to k/sub 5/(cis) > k/sub 6/(cis) greater than or equal to k/sub p/. No evidence for the formation of an intermediate carbenium ion was found. Stereochemical aspects of the mechanism are discussed and compared with solution data.

  17. Emissions characteristics of ethyl and methyl ester of rapeseed oil compared with low sulfur diesel control fuel in a chassis dynamometer test of a pickup truck

    SciTech Connect (OSTI)

    Peterson, C.; Reece, D.

    1996-05-01

    Comprehensive tests were performed on an on-road vehicle in cooperation with the Los Angeles County Metropolitan Transit Authority emissions test facility. All tests were with a transient chassis dynamometer. Tests included both a double arterial cycle of 768 s duration and an EPA heavy duty vehicle cycle of 1,060 s duration. The test vehicle was a 1994 pickup truck with a 5.9-L turbocharged and intercooled, direct injection diesel engine. Rapeseed methyl (RME) and ethyl esters (REE) and blends were compared with low sulfur diesel control fuel. Emissions data include all regulated emissions: hydrocarbons (HC), carbon monoxide (CO), carbon dioxide (CO{sub 2}), oxides of nitrogen (NO{sub x}), and particulate matter (PM). In these tests the average of 100% RME and 100% REE reduced HC (52.4%), CO (47.6%), NO{sub x} (10.0%), and increases in CO{sub 2} (0.9%) and PM (9.9%) compared to the diesel control fuel. Also, 100% REE reduced HC (8.7%), CO (4.3%), and NO{sub x} (3.4%) compared to 100% RME. 33 refs., 1 figs., 8 tabs.

  18. Molecular and crystal structures of 4'-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone

    SciTech Connect (OSTI)

    Kutulya, L. A.; Kulishov, V. I.; Shishkina, S. V.; Tolochko, A. S.; Roshal', A. D.; Shishkin, O. V.

    2008-05-15

    The molecular and crystal structures of the 4-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone are determined by X-ray diffraction analysis. Single crystals are orthorhombic, a = 9.147(2) A, b = 12.959(2) A, c = 15.695(5) A, V = 1860.4(7) A{sup 3}, Z = 4, and space group P2{sub 1}2{sub 1}2{sub 1}. The cyclohexanone ring in the crystal structure has an asymmetric chair conformation. The puckering parameters are as follows: the puckering amplitude S is 0.91, and the puckering angles {theta} and {psi} are equal to 20.2{sup o} and 10.4{sup o}, respectively. It is established that the enone fragment and the cyclohexanone ring in molecules are flattened considerably. In the crystal structure, the molecules are linked by the hydrogen bonds (bond length, 1.85 A). The structural features and the strength of the hydrogen bonds for the compound under investigation and its analogue with one benzene ring are compared using the X-ray diffraction and IR spectroscopic data.

  19. "Seeing" Mercury Methylation in Progress

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

    ... Wiener JG, Krabbgenhoft DP, Heinz GH, Scheuhammer AM (2003). Ecotoxicology of mercury. In Handbook of Ecotoxicology; Hoffman DJ, Rattner BA, Burton GA Jr, Cairns J Jr, Eds.; CRC ...

  20. Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces

    SciTech Connect (OSTI)

    Tang, V.; Grant, C. D.; McCarrick, J. F.; Zaug, J. M.; Glascoe, E. A.; Wang, H.

    2012-03-01

    A flashover arc source that delivered up to 200 mJ on the 100s-of-ns time-scale to the arc and a user-selected dielectric surface was characterized for studying high-explosive kinetics under plasma conditions. The flashover was driven over thin pentaerythritol tetranitrate (PETN) and poly(methyl methacrylate) (PMMA) dielectric films and the resultant plasma was characterized in detail. Time- and space-resolved temperatures and electron densities of the plasma were obtained using atomic emission spectroscopy. The hydrodynamics of the plasma was captured through fast, visible imaging. Fourier transform infrared spectroscopy (FTIR) was used to characterize the films pre- and post-shot for any chemical alterations. Time-resolved infrared spectroscopy (TRIR) provided PETN depletion data during the plasma discharge. For both types of films, temperatures of 1.6-1.7 eV and electron densities of {approx}7-8 x 10{sup 17}/cm{sup 3}{approx}570 ns after the start of the discharge were observed with temperatures of 0.6-0.7 eV persisting out to 15 {mu}s. At 1.2 {mu}s, spatial characterization showed flat temperature and density profiles of 1.1-1.3 eV and 2-2.8 x 10{sup 17}/cm{sup 3} for PETN and PMMA films, respectively. Images of the plasma showed an expanding hot kernel starting from radii of {approx}0.2 mm at {approx}50 ns and reaching {approx}1.1 mm at {approx}600 ns. The thin films ablated or reacted several hundred nm of material in response to the discharge. First TRIR data showing the in situ reaction or depletion of PETN in response to the flashover arc were successfully obtained, and a 2-{mu}s, 1/e decay constant was measured. Preliminary 1 D simulations compared reasonably well with the experimentally determined plasma radii and temperatures. These results complete the first steps to resolving arc-driven PETN reaction pathways and their associated kinetic rates using in situ spectroscopy techniques.

  1. Two new coordination polymers constructed by naphthalene-1,4-dicarboxylic acid and 2,4-diamino-6-methyl-triazine

    SciTech Connect (OSTI)

    Li, Yamin; Xiao, Changyu; Zhang, Xudong; Xu, Yanhui; Li, Junrui; Lun, Huijie; Chen, Qi

    2013-08-15

    Two new transition metal coordination complexes, ([MnO(nda)](H{sub 2}dmt)(H{sub 2}O)){sub n} (1), [Ag{sub 5}(nda){sub 2.5}(dmt)]{sub n} (2), (H{sub 2}nda=naphthalene-1,4-dicarboxylic acid, dmt=2,4-diamine-6-methyl-1,3,5-triazine) have been hydrothermally synthesized by the reactions of H{sub 2}nda and dmt with the homologous MnCl{sub 2}·4H{sub 2}O and AgNO{sub 3}, respectively, and characterized by single-crystal X-ray diffraction, IR spectra, elemental analysis, thermogravimetric analysis (TGA). The compound 1 exhibits a 3D network comprising 1D metal chain (MnO(CO{sub 2}){sub 2}){sub n} connected by the ligand nda{sup 2−}, featuring a four-connected uninodal diamond -like topology. In compound 2, it is firstly observed that decanuclear silver units as secondary building units to construct 3D network by the ligands dmt and nda{sup 2−}, with a rare 2-nodal (3,8)-connected tfz-d topology ((4{sup 3}){sub 2}(4{sup 6}.6{sup 18}.8{sup 4})). The interactions within each Mn(II)—Mn(II) pair of compound 1 are antiferromagnetic (g=2.07, J=−1.42(1) cm{sup −1}, zj′=−0.73(2) cm{sup −1}). In addition, compound 2 exhibits photoluminescent property at about 472 nm (λ{sub ex}=394 nm). - Graphical abstract: Two new transition metal coordination complexes 1–2 have been hydrothermally synthesized and characterized by single-crystal X-ray diffraction, IR spectra, elemental analysis thermogravimetric analysis (TGA). Highlights: • The compound 1 exhibits a 3D network with four-connected uninodal diamond-like topology. • The first 3D network of 2 with a rare tfz-d topology consists of decanuclear silver clusters as secondary building units. • The magnetic measurement indicates the compound 1 shows antiferromagnetic interactions. • The photoluminescent property of 2 has been measured.

  2. Quercetin 3-O-methyl ether protects FL83B cells from copper induced oxidative stress through the PI3K/Akt and MAPK/Erk pathway

    SciTech Connect (OSTI)

    Tseng, Hsiao-Ling; Li, Chia-Jung; Huang, Lin-Huang; Chen, Chun-Yao; Tsai, Chun-Hao; Lin, Chun-Nan; Department of Biological Science and Technology, School of Medicine, China Medical University, Taichung, Taiwan ; Hsu, Hsue-Yin

    2012-10-01

    Quercetin is a bioflavonoid that exhibits several biological functions in vitro and in vivo. Quercetin 3-O-methyl ether (Q3) is a natural product reported to have pharmaceutical activities, including antioxidative and anticancer activities. However, little is known about the mechanism by which it protects cells from oxidative stress. This study was designed to investigate the mechanisms by which Q3 protects against Cu{sup 2+}-induced cytotoxicity. Exposure to Cu{sup 2+} resulted in the death of mouse liver FL83B cells, characterized by apparent apoptotic features, including DNA fragmentation and increased nuclear condensation. Q3 markedly suppressed Cu{sup 2+}-induced apoptosis and mitochondrial dysfunction, characterized by reduced mitochondrial membrane potential, caspase-3 activation, and PARP cleavage, in Cu{sup 2+}-exposed cells. The involvement of PI3K, Akt, Erk, FOXO3A, and Mn-superoxide dismutase (MnSOD) was shown to be critical to the survival of Q3-treated FL83B cells. The liver of both larval and adult zebrafish showed severe damage after exposure to Cu{sup 2+} at a concentration of 5 μM. Hepatic damage induced by Cu{sup 2+} was reduced by cotreatment with Q3. Survival of Cu{sup 2+}-exposed larval zebrafish was significantly increased by cotreatment with 15 μM Q3. Our results indicated that Cu{sup 2+}-induced apoptosis in FL83B cells occurred via the generation of ROS, upregulation and phosphorylation of Erk, overexpression of 14-3-3, inactivation of Akt, and the downregulation of FOXO3A and MnSOD. Hence, these results also demonstrated that Q3 plays a protective role against oxidative damage in zebrafish liver and remarked the potential of Q3 to be used as an antioxidant for hepatocytes. Highlights: ► Protective effects of Q3 on Cu{sup 2+}-induced oxidative stress in vitro and in vivo. ► Cu{sup 2+} induced apoptosis in FL83B cells via ROS and the activation of Erk. ► Q3 abolishes Cu{sup 2+}-induced apoptosis through the PI3K/Akt and MAPK/Erk pathway.

  3. Guide to Developing Air-Cooled Lithium Bromide (LiBr) Absorption...

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

    Look at the Impact of Building, Cooling, Heating, and Power (BCHP) and Innovation, June ... 2004 Photo credit: Oak Ridge National Lab Residential Absorption Heat Pump Water Heater

  4. Graphene composite for improvement in the conversion efficiency of flexible poly 3-hexyl-thiophene:[6,6]-phenyl C{sub 71} butyric acid methyl ester polymer solar cells

    SciTech Connect (OSTI)

    Chauhan, A. K., E-mail: akchau@barc.gov.in, E-mail: akc.barc@gmail.com; Gusain, Abhay; Jha, P.; Koiry, S. P.; Saxena, Vibha; Veerender, P.; Aswal, D. K.; Gupta, S. K. [Technical Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai-400085 (India)

    2014-03-31

    The solution of thin graphene-sheets obtained from a simple ultrasonic exfoliation process was found to chemically interact with [6,6]-phenyl C{sub 71} butyric acid methyl ester (PCBM) molecules. The thinner graphene-sheets have significantly altered the positions of highest occupied molecular orbital and lowest unoccupied molecular orbital of PCBM, which is beneficial for the enhancement of the open circuit voltage of the solar cells. Flexible bulk heterojunction solar cells fabricated using poly 3-hexylthiophene (P3HT):PCBM-graphene exhibited a power conversion efficiency of 2.51%, which is a ?2-fold increase as compared to those fabricated using P3HT:PCBM. Inclusion of graphene-sheets not only improved the open-circuit voltage but also enhanced the short-circuit current density owing to an improved electron transport.

  5. {gamma}-aminobutyric acid{sub A} (GABA{sub A}) receptor regulates ERK1/2 phosphorylation in rat hippocampus in high doses of Methyl Tert-Butyl Ether (MTBE)-induced impairment of spatial memory

    SciTech Connect (OSTI)

    Zheng Gang; Zhang Wenbin; Zhang Yun; Chen Yaoming; Liu Mingchao; Yao Ting; Yang Yanxia; Zhao Fang; Li Jingxia; Huang Chuanshu; Luo Wenjing Chen Jingyuan

    2009-04-15

    Experimental and occupational exposure to Methyl Tert-Butyl Ether (MTBE) has been reported to induce neurotoxicological and neurobehavioral effects, such as headache, nausea, dizziness, and disorientation, etc. However, the molecular mechanisms involved in MTBE-induced neurotoxicity are still not well understood. In the present study, we investigated the effects of MTBE on spatial memory and the expression and function of GABA{sub A} receptor in the hippocampus. Our results demonstrated that intraventricular injection of MTBE impaired the performance of the rats in a Morris water maze task, and significantly increased the expression of GABA{sub A} receptor {alpha}1 subunit in the hippocampus. The phosphorylation of ERK1/2 decreased after the MTBE injection. Furthermore, the decreased ability of learning and the reduction of phosphorylated ERK1/2 level of the MTBE-treated rats was partly reversed by bicuculline injected 30 min before the training. These results suggested that MTBE exposure could result in impaired spatial memory. GABA{sub A} receptor may play an important role in the MTBE-induced impairment of learning and memory by regulating the phosphorylation of ERK in the hippocampus.

  6. Reactive formulations for a neutralization of toxic industrial chemicals

    DOE Patents [OSTI]

    Tucker, Mark D.; Betty, Rita G.

    2006-10-24

    Decontamination formulations for neutralization of toxic industrial chemicals, and methods of making and using same. The formulations are effective for neutralizing malathion, hydrogen cyanide, sodium cyanide, butyl isocyanate, carbon disulfide, phosgene gas, capsaicin in commercial pepper spray, chlorine gas, anhydrous ammonia gas; and may be effective at neutralizing hydrogen sulfide, sulfur dioxide, formaldehyde, ethylene oxide, methyl bromide, boron trichloride, fluorine, tetraethyl pyrophosphate, phosphorous trichloride, arsine, and tungsten hexafluoride.

  7. THE SEARCH FOR A COMPLEX MOLECULE IN A SELECTED HOT CORE REGION: A RIGOROUS ATTEMPT TO CONFIRM TRANS-ETHYL METHYL ETHER TOWARD W51 e1/e2

    SciTech Connect (OSTI)

    Carroll, P. Brandon; McGuire, Brett A.; Blake, Geoffrey A.; Apponi, A. J.; Ziurys, L. M.; Remijan, Anthony

    2015-01-20

    An extensive search has been conducted to confirm transitions of trans-ethyl methyl ether (tEME, C{sub 2}H{sub 5}OCH{sub 3}), toward the high-mass star forming region W51 e1/e2 using the 12 m Telescope of the Arizona Radio Observatory at wavelengths from 2 mm and 3 mm. In short, we cannot confirm the detection of tEME toward W51 e1/e2 and our results call into question the initial identification of this species by Fuchs et al. Additionally, re-evaluation of the data from the original detection indicates that tEME is not present toward W51 e1/e2 in the abundance reported by Fuchs and colleagues. Typical peak-to-peak noise levels for the present observations of W51 e1/e2 were between 10 and 30 mK, yielding an upper limit of the tEME column density of ≤1.5 × 10{sup 15} cm{sup –2}. This would make tEME at least a factor of two times less abundant than dimethyl ether (CH{sub 3}OCH{sub 3}) toward W51 e1/e2. We also performed an extensive search for this species toward the high-mass star forming region Sgr B2(N-LMH) with the National Radio Astronomy Observatory 100 m Green Bank Telescope. No transitions of tEME were detected and we were able to set an upper limit to the tEME column density of ≤4 × 10{sup 14} cm{sup –2} toward this source. Thus, we are able to show that tEME is not a new molecular component of the interstellar medium and that an exacting assessment must be carried out when assigning transitions of new molecular species to astronomical spectra to support the identification of large organic interstellar molecules.

  8. Thermodynamic properties and ideal-gas enthalpies of formation for butyl vinyl ether, 1,2-dimethoxyethane, methyl glycolate, bicyclo[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, di-tert-butyl ether, and hexane-1,6-diol

    SciTech Connect (OSTI)

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.

    1996-11-01

    Ideal-gas enthalpies of formation of butyl vinyl ether, 1,2-dimethoxyethane, methyl glycolate, bicyclo-[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, di-tert-butyl ether, and hexane-1,6-diol are reported. Enthalpies of fusion were determined for bicyclo[2.2.1]hept-2-ene and trans-azobenzene. Two-phase (solid + vapor) or (liquid + vapor) heat capacities were determined from 300 K to the critical region or earlier decomposition temperature for each compound studied. Liquid-phase densities along the saturation line were measured for bicyclo[2.2.1]hept-2-ene. For butyl vinyl ether and 1,2-dimethoxyethane, critical temperatures and critical densities were determined from the dsc results and corresponding critical pressures derived from the fitting procedures. Fitting procedures were used to derive critical temperatures, critical pressures, and critical densities for bicyclo[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, and di-tert-butyl ether. Group-additivity parameters or ring-correction terms useful in the application of the Benson group-contribution correlations were derived.

  9. Chemistry of enol ethers. LXXXIV. Condensation of acetals of saturated aldehydes with 2-trimethylsilyloxy-1,3-dienes. Synthesis of /beta/-alkoxy-alkyl vinyl and divinyl ketones

    SciTech Connect (OSTI)

    Makin, S.M.; Nazarova, O.N.; Dymshakova, G.M.; Kundryutskova, L.A.

    1988-11-10

    The addition of the acetals of saturated aldehydes (formaldehyde, acetaldehyde, propionaldehyde, butyraldehyde, and isobutyraldehyde) to 2-trimethylsilyloxy-4-methyl-1,3-pentadiene in the presence of aprotic acids (ZnCl/sub 2/, ZnBr/sub 2/, FeCl/sub 3/, SnCl/sub 4/, BF/sub 3/ /times/ OEt/sub 2/) takes place at positions 1, 2 of the diene system with the formation of /beta/-alkoxyalkyl vinyl ketones. The most effective catalysts of this reaction were stannic chloride and zinc bromide. The alkyl derivatives of divinyl ketones are formed when the obtained /beta/-alkoxyalkyl vinyl ketones are heated with p-toluenesulfonic acid.

  10. Report on field experiment program lithium bromide absorption chiller: Field gas conditioning project, Grayson County, Texas. Topical report, May 1991-December 1994

    SciTech Connect (OSTI)

    Lane, M.J.; Kilbourn, R.A.; Huey, M.A.

    1995-12-01

    The primary objective of the project was to determine the applicability of using commercial absorption air conditioning technology in an oil and gas field environment to condition natural gas to meet contractual limitations. Operational and maintenance requirements were documented throughout the test period of 1992 through 1994.

  11. Synthesis and crystal structure studies of ethyl 5-methyl-1,...

    Office of Scientific and Technical Information (OSTI)

    investigated by single crystal X-ray diffraction method. It crystallizes in monoclinic class under the space group P2sub 1c with cell parameters a 8.4593(4) , b15.6284(6)...

  12. Total and methyl mercury in selected Great Lakes tributaries

    SciTech Connect (OSTI)

    Hurley, J.P.; Cowell, S.E.; Shafer, M.M.

    1995-12-31

    Eleven Lake Michigan tributaries were chosen to investigate the effects of chemical and physical conditions in rivers on mercury partitioning and transport. Preliminary results from 1994 indicate that mean unfiltered Hg{sub T} ranged from about 1-2 ng L{sup -1} in the Manistique and Muskegon R. to 10-30 ng L{sup -1} in the St. Joseph and Fox R. Highest Hg{sub T} fluxes were generally associated with increased particle loads. Preliminary estimates from a subset of Lake Michigan tributaries also suggest that methylmercury loading from riverine inputs may be important. Additional work on 19 Lake Superior tributaries in Spring 1993 reveal that MeHg and DOC are correlated. Results from these tributaries are consistent with our {open_quotes}Background Trace Metals in Wisconsin Rivers{close_quotes} study, where greater yields of Hg{sub T} were observed with increased particle loading and elevated MeHg yields were observed from watersheds with significant forest and wetland regions.

  13. Lithium Methyl Carbonate as a Reaction Product of Metallic Lithiumand...

    Office of Scientific and Technical Information (OSTI)

    Visit OSTI to utilize additional information resources in energy science and technology. A ... Sponsoring Org: USDOE. Assistant Secretary for Energy Efficiency andRenewable Energy. ...

  14. Substantial improvements in methyl ketone production in E. coli...

    Office of Scientific and Technical Information (OSTI)

    Additional Journal Information: Journal Volume: 26; Journal Issue: C; Journal ID: ISSN 1096-7176 Publisher: Elsevier Sponsoring Org: USDOE Office of Science (SC), Biological and ...

  15. Synthesis of 6-Methyl-9-propyldibenzothiophene-4-ol

    SciTech Connect (OSTI)

    Eisenbraun, E.J.

    1991-02-15

    The synthesis route for preparing the title compound, has been carried out on a small scale for the preparation of a mixture of isomers. Alternative routes for the cyclization are being explored. (DLC)

  16. Determination of Total Lipids as Fatty Acid Methyl Esters (FAME...

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

    ... Storage of samples should ideally be in an inert (nitrogen) atmosphere and at least at -20C. 10. Procedure 10.1 Preparation of the samples for transesterification 10.1.1 Label ...

  17. Method of increasing the rate of hydration of activated hydroethyl cellulose compositions

    SciTech Connect (OSTI)

    House, R. F.; Hoover, L. D.

    1984-10-09

    A method of producing a well servicing fluid containing zinc bromide in which an activated hydroxyethyl cellulose is either admixed with a zinc bromide solution containing above about 30% by weight zinc bromide, or, in the alternative, is admixed with a non-zinc bromide containing solution to produce a viscosified solution which is then admixed with a zinc bromide containing solution.

  18. Mesophase stabilization in ionic liquid crystals through pairing equally shaped mesogenic cations and anions

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

    Stappert, Kathrin; Lipinski, Gregor; Kopiec, Gabriel; Spielberg, Eike T.; Mudring, Anja -Verena

    2015-07-23

    The synthesis and properties of a set of novel ionic liquid crystals with congruently shaped cations and anions are reported to check whether pairing mesogenic cations with mesogenic anions leads to a stabilization of a liquid crystalline phase. To that avail 1-alkyl-3-methyl-triazolium cations with an alkyl chain length of 10, 12, and 14 carbon atoms have been combined with p-alkyloxy-benzenesulfonate anions with different alkyl chain lengths (n = 10, 12, and 14). The corresponding triazolium iodides have been synthesized as reference compounds where the cation and anion have strong size and shape mismatch. The mesomorphic behavior of all compounds ismore » studied by differential scanning calorimetry and polarizing optical microscopy. All compounds except 1-methyl-3-decyltriazolium iodide, which qualifies as an ionic liquid, are thermotropic ionic liquid crystals. All other compounds adopt smectic A phases. As a result, a comparison of the thermal phase behavior of the 1-methyl-3-decyltriazolium bromides to the corresponding p-alkoxy-benzensulfonates reveals that definitely the mesophase is stabilized by pairing the rod-shaped 1-alkyl-3-methyltriazolium cation with a rod-like anion of similar size.« less

  19. Synthesis of 6-Methyl-9-n-propyldibenzothiophene-4-ol ammended to 6-Methyl-9-(1-methylethyl)-dibenzothiophene-4-ol

    SciTech Connect (OSTI)

    Not Available

    1992-02-28

    The material presented below is taken from Status Reports 15, 16 and 17 and covers the progress made toward the synthesis of the modified target molecules 9-isopropyl-4-methoxy-6 methyldibenzothiophene (13) and 9-isopropyl-6methyldibenzothiophene-4-ol (14).

  20. EDDY RESOLVING NUTRIENT ECODYNAMICS IN THE GLOBAL PARALLEL OCEAN PROGRAM AND CONNECTIONS WITH TRACE GASES IN THE SULFUR, HALOGEN AND NMHC CYCLES

    SciTech Connect (OSTI)

    S. CHU; S. ELLIOTT

    2000-08-01

    Ecodynamics and the sea-air transfer of climate relevant trace gases are intimately coupled in the oceanic mixed layer. Ventilation of species such as dimethyl sulfide and methyl bromide constitutes a key linkage within the earth system. We are creating a research tool for the study of marine trace gas distributions by implementing coupled ecology-gas chemistry in the high resolution Parallel Ocean Program (POP). The fundamental circulation model is eddy resolving, with cell sizes averaging 0.15 degree (lat/long). Here we describe ecochemistry integration. Density dependent mortality and iron geochemistry have enhanced agreement with chlorophyll measurements. Indications are that dimethyl sulfide production rates must be adjusted for latitude dependence to match recent compilations. This may reflect the need for phytoplankton to conserve nitrogen by favoring sulfurous osmolytes. Global simulations are also available for carbonyl sulfide, the methyl halides and for nonmethane hydrocarbons. We discuss future applications including interaction with atmospheric chemistry models, high resolution biogeochemical snapshots and the study of open ocean fertilization.

  1. Aromatase imaging with [N-methyl-C-11]vorozole PET in healthy men and women

    SciTech Connect (OSTI)

    Biegon, Anat; Fowler, Joanna S.; Alexoff, David L.; Kim, Sung Won; Logan, Jean; Pareto, Deborah; Schlyer, David; Wang, Gene-Jack

    2015-02-19

    Aromatase, the last and obligatory enzyme catalyzing estrogen biosynthesis from androgenic precursors, can be labeled in vivo with C-vorozole. Aromatase inhibitors are widely used in breast cancer and other endocrine conditions. The present study aims to provide baseline information defining aromatase distribution in healthy men and women, against which its perturbation in pathological situations can be studied. Methods: C-vorozole (111-296 MBq/subject) was injected I.V in 13 men and 20 women (age range 23 to 67). PET data were acquired over a 90 minute period. Each subject had 4 scans, 2/day separated by 2-6 weeks, including brain and torso or pelvis scans. Young women were scanned at 2 discrete phases of the menstrual cycle (midcycle and late luteal). Men and postmenopausal women were also scanned following pretreatment with a clinical dose of the aromatase inhibitor letrozole (blocking studies). Time activity curves were obtained and standard uptake values (SUV) calculated for major organs including brain, heart, lungs, liver, kidneys, spleen, muscle, bone and male and female reproductive organs (penis, testes, uterus, ovaries). Organ and whole body radiation exposures were calculated using Olinda software. Results: Liver uptake was higher than all other organs, but was not blocked by pretreatment with letrozole. Mean SUVs in men were higher than in women, and brain uptake was blocked by letrozole. Male brain SUVs were also higher than all other organs (ranging from 0.480.05 in lungs to 1.50.13 in kidneys). Mean ovarian SUVs (3.080.7) were comparable to brain levels and higher than all other organs. Furthermore, ovarian SUVs In young women around the time of ovulation (midcycle) were significantly higher than those measured in the late luteal phase, while aging and cigarette smoking reduced C-vorozole uptake. Conclusions: PET with C-vorozole is useful for assessing physiological changes in estrogen synthesis capacity in the human body. Baseline levels in breasts, lungs and bones are low, supporting further investigation of this tracer as a new tool for detection of aromatase-overexpressing primary tumors or metastases in these organs and optimization of treatment in cancer and other disorders in which aromatase inhibitors are useful.

  2. Effect of Unburned Methyl Esters on the NOx Conversion of Fe-Zeolite SCR Catalyst

    SciTech Connect (OSTI)

    Williams, A.; Ratcliff, M.; Pedersen, D.; McCormick, R.; Cavataio, G.; Ura, J.

    2010-03-01

    Engine and flow reactor experiments were conducted to determine the impact of biodiesel relative to ultra-low-sulfur diesel (ULSD) on inhibition of the selective catalytic reduction (SCR) reaction over an Fe-zeolite catalyst. Fe-zeolite SCR catalysts have the ability to adsorb and store unburned hydrocarbons (HC) at temperatures below 300 C. These stored HCs inhibit or block NO{sub x}-ammonia reaction sites at low temperatures. Although biodiesel is not a hydrocarbon, similar effects are anticipated for unburned biodiesel and its organic combustion products. Flow reactor experiments indicate that in the absence of exposure to HC or B100, NO{sub x} conversion begins at between 100 and 200 C. When exposure to unburned fuel occurs at higher temperatures (250-400 C), the catalyst is able to adsorb a greater mass of biodiesel than of ULSD. Experiments show that when the catalyst is masked with ULSD, NO{sub x} conversion is inhibited until it is heated to 400 C. However, when masked with biodiesel, NO{sub x} conversion is observed to begin at temperatures as low as 200 C. Engine test results also show low-temperature recovery from HC storage. Engine tests indicate that, overall, the SCR system has a faster recovery from HC masking with biodiesel. This is at least partially due to a reduction in exhaust HCs, and thus total HC exposure with biodiesel.

  3. Aromatase imaging with [N-methyl-C-11]vorozole PET in healthy men and women

    SciTech Connect (OSTI)

    Biegon, Anat; Fowler, Joanna S.; Alexoff, David L.; Kim, Sung Won; Logan, Jean; Pareto, Deborah; Schlyer, David; Wang, Gene-Jack

    2015-02-19

    Aromatase, the last and obligatory enzyme catalyzing estrogen biosynthesis from androgenic precursors, can be labeled in vivo with ¹¹C-vorozole. Aromatase inhibitors are widely used in breast cancer and other endocrine conditions. The present study aims to provide baseline information defining aromatase distribution in healthy men and women, against which its perturbation in pathological situations can be studied. Methods: ¹¹C-vorozole (111-296 MBq/subject) was injected I.V in 13 men and 20 women (age range 23 to 67). PET data were acquired over a 90 minute period. Each subject had 4 scans, 2/day separated by 2-6 weeks, including brain and torso or pelvis scans. Young women were scanned at 2 discrete phases of the menstrual cycle (midcycle and late luteal). Men and postmenopausal women were also scanned following pretreatment with a clinical dose of the aromatase inhibitor letrozole (“blocking” studies). Time activity curves were obtained and standard uptake values (SUV) calculated for major organs including brain, heart, lungs, liver, kidneys, spleen, muscle, bone and male and female reproductive organs (penis, testes, uterus, ovaries). Organ and whole body radiation exposures were calculated using Olinda software. Results: Liver uptake was higher than all other organs, but was not blocked by pretreatment with letrozole. Mean SUVs in men were higher than in women, and brain uptake was blocked by letrozole. Male brain SUVs were also higher than all other organs (ranging from 0.48±0.05 in lungs to 1.5±0.13 in kidneys). Mean ovarian SUVs (3.08±0.7) were comparable to brain levels and higher than all other organs. Furthermore, ovarian SUVs In young women around the time of ovulation (midcycle) were significantly higher than those measured in the late luteal phase, while aging and cigarette smoking reduced ¹¹C-vorozole uptake. Conclusions: PET with ¹¹C-vorozole is useful for assessing physiological changes in estrogen synthesis capacity in the human body. Baseline levels in breasts, lungs and bones are low, supporting further investigation of this tracer as a new tool for detection of aromatase-overexpressing primary tumors or metastases in these organs and optimization of treatment in cancer and other disorders in which aromatase inhibitors are useful.

  4. Arsenic methylation and lung and bladder cancer in a case-control study in northern Chile

    SciTech Connect (OSTI)

    Melak, Dawit; Ferreccio, Catterina; Kalman, David; Parra, Roxana; Acevedo, Johanna; Pérez, Liliana; Cortés, Sandra; Smith, Allan H.; Yuan, Yan; Liaw, Jane; Steinmaus, Craig

    2014-01-15

    In humans, ingested inorganic arsenic is metabolized to monomethylarsenic (MMA) then to dimethylarsenic (DMA), although this process is not complete in most people. The trivalent form of MMA is highly toxic in vitro and previous studies have identified associations between the proportion of urinary arsenic as MMA (%MMA) and several arsenic-related diseases. To date, however, relatively little is known about its role in lung cancer, the most common cause of arsenic-related death, or about its impacts on people drinking water with lower arsenic concentrations (e.g., < 200 μg/L). In this study, urinary arsenic metabolites were measured in 94 lung and 117 bladder cancer cases and 347 population-based controls from areas in northern Chile with a wide range of drinking water arsenic concentrations. Lung cancer odds ratios adjusted for age, sex, and smoking by increasing tertiles of %MMA were 1.00, 1.91 (95% confidence interval (CI), 0.99–3.67), and 3.26 (1.76–6.04) (p-trend < 0.001). Corresponding odds ratios for bladder cancer were 1.00, 1.81 (1.06–3.11), and 2.02 (1.15–3.54) (p-trend < 0.001). In analyses confined to subjects only with arsenic water concentrations < 200 μg/L (median = 60 μg/L), lung and bladder cancer odds ratios for subjects in the upper tertile of %MMA compared to subjects in the lower two tertiles were 2.48 (1.08–5.68) and 2.37 (1.01–5.57), respectively. Overall, these findings provide evidence that inter-individual differences in arsenic metabolism may be an important risk factor for arsenic-related lung cancer, and may play a role in cancer risks among people exposed to relatively low arsenic water concentrations. - Highlights: • Urine arsenic metabolites were measured in cancer cases and controls from Chile. • Higher urine %MMA values were associated with increased lung and bladder cancer. • %MMA-cancer associations were seen at drinking water arsenic levels < 200 μg/L.

  5. Photodetachment and electron reactivity in 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethylsulfonyl)amide

    SciTech Connect (OSTI)

    Molins i Domenech, Francesc; FitzPatrick, Benjamin; Healy, Andrew T.; Blank, David A.

    2012-07-21

    The transient absorption spectrum in the range 500 nm-1000 nm was measured with ultrafast time resolution on a flowing neat, aliphatic, room-temperature ionic liquid following anion photodetachment. In this region the spectrum was shown to be a combination of absorption from the electron and the hole. Spectrally-resolved electron quenching determined a bimodal shape for the hole spectrum in agreement with recent computational predictions on a smaller aliphatic ionic liquid [Margulis et al., J. Am. Chem. Soc. 133, 20186 (2011)]. For time delays beyond 15 ps, spectral evolution qualitatively agrees with recent radiolysis experiments [Wishart et al., Faraday Discuss. 154, 353 (2012)]. However, the shape of the spectrum is different, reflecting the contrast in ionization energy between the two methods. Previously unobserved reactivity of the electron was found with a time constant of 300 fs. The results demonstrate solvent control of the rate coefficient for reaction between the electron and proton, with a rapid decline in the rate within the first picosecond.

  6. Type II restriction-modification system methylation subunit of Alicyclobacillus acidocaldarius

    DOE Patents [OSTI]

    Lee, Brady D; Newby, Deborah T; Lacey, Jeffrey A; Thompson, David N; Thompson, Vicki S; Apel, William A; Roberto, Francisco F; Reed, David W

    2013-10-29

    Isolated and/or purified polypeptides and nucleic acid sequences encoding polypeptides from Alicyclobacillus acidocaldarius are provided. Further provided are methods for modulating or altering recombination inside or outside of a cell using isolated and/or purified polypeptides and/or nucleic acid sequences from Alicyclobacillus acidocaldarius.

  7. Type II restriction-modification system methylation subunit of Alicyclobacillus acidocaldarius

    DOE Patents [OSTI]

    Lee, Brady D; Newby, Deborah T; Lacey, Jeffrey A; Thompson, David N; Thompson, Vicki S; Apel, William A; Roberto, Francisco F; Reed, David W

    2015-05-12

    Isolated and/or purified polypeptides and nucleic acid sequences encoding polypeptides from Alicyclobacillus acidocaldarius are provided. Further provided are methods for modulating or altering recombination inside or outside of a cell using isolated and/or purified polypeptides and/or nucleic acid sequences from Alicyclobacillus acidocaldarius.

  8. Phase 1 Methyl Iodide Deep-Bed Adsorption Tests (Technical Report...

    Office of Scientific and Technical Information (OSTI)

    Research on the capture of organic iodides has also been performed, but to a lesser extent Jubin 2012b. Several questions remain open regarding the capture of iodine bound in ...

  9. Aromatase imaging with [N-methyl-C-11]vorozole PET in healthy men and women

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

    Biegon, Anat; Fowler, Joanna S.; Alexoff, David L.; Kim, Sung Won; Logan, Jean; Pareto, Deborah; Schlyer, David; Wang, Gene-Jack

    2015-02-19

    Aromatase, the last and obligatory enzyme catalyzing estrogen biosynthesis from androgenic precursors, can be labeled in vivo with ¹¹C-vorozole. Aromatase inhibitors are widely used in breast cancer and other endocrine conditions. The present study aims to provide baseline information defining aromatase distribution in healthy men and women, against which its perturbation in pathological situations can be studied. Methods: ¹¹C-vorozole (111-296 MBq/subject) was injected I.V in 13 men and 20 women (age range 23 to 67). PET data were acquired over a 90 minute period. Each subject had 4 scans, 2/day separated by 2-6 weeks, including brain and torso or pelvismore » scans. Young women were scanned at 2 discrete phases of the menstrual cycle (midcycle and late luteal). Men and postmenopausal women were also scanned following pretreatment with a clinical dose of the aromatase inhibitor letrozole (“blocking” studies). Time activity curves were obtained and standard uptake values (SUV) calculated for major organs including brain, heart, lungs, liver, kidneys, spleen, muscle, bone and male and female reproductive organs (penis, testes, uterus, ovaries). Organ and whole body radiation exposures were calculated using Olinda software. Results: Liver uptake was higher than all other organs, but was not blocked by pretreatment with letrozole. Mean SUVs in men were higher than in women, and brain uptake was blocked by letrozole. Male brain SUVs were also higher than all other organs (ranging from 0.48±0.05 in lungs to 1.5±0.13 in kidneys). Mean ovarian SUVs (3.08±0.7) were comparable to brain levels and higher than all other organs. Furthermore, ovarian SUVs In young women around the time of ovulation (midcycle) were significantly higher than those measured in the late luteal phase, while aging and cigarette smoking reduced ¹¹C-vorozole uptake. Conclusions: PET with ¹¹C-vorozole is useful for assessing physiological changes in estrogen synthesis capacity in the human body. Baseline levels in breasts, lungs and bones are low, supporting further investigation of this tracer as a new tool for detection of aromatase-overexpressing primary tumors or metastases in these organs and optimization of treatment in cancer and other disorders in which aromatase inhibitors are useful.« less

  10. Microsoft Word - S04040_tracer.doc

    Office of Legacy Management (LM)

    ... consisted of dissolved sodium bromide with a bromide ... It is likely that the combination of fast-flowing water and ... of the three reactors may not be statistically different. ...

  11. Thickened heavy brines

    SciTech Connect (OSTI)

    House, R.F.; Hoover, L.D.

    1983-12-13

    A thickened brine solution useful as a well servicing fluid is prepared, said solution consisting essentially of water, at least 20% by weight zinc bromide, calcium bromide, and a viscosifying amount of hydroxyethyl cellulose.

  12. Coal County, Oklahoma: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    Oklahoma Bromide, Oklahoma Centrahoma, Oklahoma Coalgate, Oklahoma Lehigh, Oklahoma Phillips, Oklahoma Tupelo, Oklahoma Retrieved from "http:en.openei.orgw...

  13. Method of servicing wellbores

    SciTech Connect (OSTI)

    Pasztor, A.J.; Stauffer, R.C.

    1981-12-08

    The servicing of wellbores with a high density fluid to maintain an elevated pressure on a portion of the formation penetrated by the well is improved. The improvement comprises injecting as the high density fluid a substantially solids-free aqueous solution of calcium bromide and zinc bromide having a density of at least about 15 pounds per gallon. The aqueous solution is prepared by reacting hydrogen bromide with zinc or compounds of zinc in the presence of an aqueous calcium bromide solution.

  14. Method of servicing wellbores

    SciTech Connect (OSTI)

    Stauffer, R. C.; Pasztor, A. J.

    1984-12-25

    The servicing of wellbores with a high density fluid to maintain an elevated pressure on a portion of the formation penetrated by the well is improved. The improvement comprises injecting as the high density fluid a substantially solids-free aqueous solution of calcium bromide and zinc bromide having a density of at least about 15 pounds per gallon. The aqueous solution is prepared by reacting hydrogen bromide with zinc or compounds of zinc in the presence of an aqueous calcium bromide solution.

  15. Synthesis of 6-Methyl-9-n-propyldibenzo thiophene-4-ol ammended to 6-Methyl-9-(1-methylethyl)-dibenzo thiophene-4-ol. Quarterly technical progress report No. 6, October 28, 1991--January 26, 1992

    SciTech Connect (OSTI)

    Not Available

    1992-02-28

    The material presented below is taken from Status Reports 15, 16 and 17 and covers the progress made toward the synthesis of the modified target molecules 9-isopropyl-4-methoxy-6 methyldibenzothiophene (13) and 9-isopropyl-6methyldibenzothiophene-4-ol (14).

  16. Hybrid Plasma Reactor/Filter for Transportable Collective Protection Systems

    SciTech Connect (OSTI)

    Josephson, Gary B.; Tonkyn, Russell G.; Frye, J. G.; Riley, Brian J.; Rappe, Kenneth G.

    2011-04-06

    Pacific Northwest National Laboratory (PNNL) has performed an assessment of a Hybrid Plasma/Filter system as an alternative to conventional methods for collective protection. The key premise of the hybrid system is to couple a nonthermal plasma (NTP) reactor with reactive adsorption to provide a broader envelope of protection than can be provided through a single-solution approach. The first step uses highly reactive species (e.g. oxygen radicals, hydroxyl radicals, etc.) created in a nonthermal plasma (NTP) reactor to destroy the majority (~75% - 90%) of an incoming threat. Following the NTP reactor an O3 reactor/filter uses the O3 created in the NTP reactor to further destroy the remaining organic materials. This report summarizes the laboratory development of the Hybrid Plasma Reactor/Filter to protect against a worst-case simulant, methyl bromide (CH3Br), and presents a preliminary engineering assessment of the technology to Joint Expeditionary Collective Protection performance specifications for chemical vapor air purification technologies.

  17. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOE Patents [OSTI]

    Mitchell, Alexander R. (Livermore, CA); Pagoria, Philip F. (Livermore, CA); Schmidt, Robert D. (Livermore, CA)

    1996-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  18. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOE Patents [OSTI]

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1996-10-29

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  19. Influence of the counteranion on the ability of 1-dodecyl-3-methyltriazolium ionic liquids to form mesophases

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

    Stappert, Kathrin; Ünal, Derya; Spielberg, Eike T.; Mudring, Anja -Verena

    2014-11-25

    The influence of the counteranion on the ability of the mesogenic cation 1-methyl-3-dodecyl-triazolium to form mesophases is explored. To that avail, salts of the cation with anions of different size, shape, and hydrogen bonding capability such as Cl–, Br–, I–, I3–, PF6–, and Tf2N– [bis(trifluorosulfonyl)amide] were synthesized and characterized. The crystal structures of the bromide, the iodide, and the triiodide reveal that the cations form bilayers with cations oriented in opposite directions featuring interdigitated alkyl tails. Within the layers, the cations are separated by anions. The rod-shaped triiodide anion forces the triazolium cation to align with it in this crystalmore » structure but due to its space requirement reduces the alkyl chain interdigitation which prevents the formation of a mesophase. Rather the compound transforms directly from a crystalline solid to an (ionic) liquid like the analogous bis(trifluorosulfonyl)amide. In contrast, the simple halides and the hexafluorophosphate form liquid crystalline phases. As a result, their clearing points shift with increasing anion radius to lower temperatures.« less

  20. Methyl tert-butyl ether and ethyl tert-butyl ether: A comparison of properties, synthesis techniques, and operating conditions

    SciTech Connect (OSTI)

    Sneesby, M.G.; Tade, M.O.; Datta, R.

    1996-12-31

    MTBE is currently the most industrially significant oxygenate but some of the properties of ETBE and the EPA ethanol mandate suggest that ETBE could become a viable competitor. Similar synthesis techniques are used for both ethers but the phase behaviour of the ETBE system requires slightly different operating conditions and creates some alternatives for product recovery. The process control strategy for both systems must address some unusual challenges. 9 refs., 1 tab.

  1. Kinetic Model Development for the Combustion of Particulate Matter from Conventional and Soy Methyl Ester Diesel Fuels

    SciTech Connect (OSTI)

    Strzelec, Andrea

    2009-12-01

    The primary objective of this research has been to investigate how the oxidation characteristics of diesel particulate matter (PM) are affected by blending soy-based biodiesel fuel with conventional ultra low sulfur diesel (ULSD) fuel. PM produced in a light duty engine from different biodiesel-conventional fuel blends was subjected to a range of physical and chemical measurements in order to better understand the mechanisms by which fuel-related changes to oxidation reactivity are brought about. These observations were then incorporated into a kinetic model to predict PM oxidation. Nanostructure of the fixed carbon was investigated by HR-TEM and showed that particulates from biodiesel had a more open structure than particulates generated from conventional diesel fuel, which was confirmed by BET surface area measurements. Surface area evolution with extent of oxidation reaction was measured for PM from ULSD and biodiesel. Biodiesel particulate has a significantly larger surface area for the first 40% of conversion, at which point the samples become quite similar. Oxidation characteristics of nascent PM and the fixed carbon portion were measured by temperature programmed oxidation (TPO) and it was noted that increased biodiesel blending lowered the light-off temperature as well as the temperature where the peak rate of oxidation occurred. A shift in the oxidation profiles of all fuels was seen when the mobile carbon fraction was removed, leaving only the fixed carbon, however the trend in temperature advantage of the biofuel blending remained. The mobile carbon fraction was measured by temperature programmed desorption found to generally increase with increasing biodiesel blend level. The relative change in the light-off temperatures for the nascent and fixed carbon samples was found to be related to the fraction of mobile carbon. Effective Arrhenius parameters for fixed carbon oxidation were directly measured with isothermal, differential oxidation experiments. Normalizing the reaction rate to the total carbon surface area available for reaction allowed for the definition of a single reaction rate with constant activation energy (112.5 {+-} 5.8 kJ/mol) for the oxidation of PM, independent of its fuel source. A kinetic model incorporating the surface area dependence of fixed carbon oxidation rate and the impact of the mobile carbon fraction was constructed and validated against experimental data.

  2. Structure of trans-methyl 2-phenylhexahydro-2H-isoxazolo (2,3-a)-pyridine-3-carboxylate

    SciTech Connect (OSTI)

    Ul-Haque, M.; Horne, W.; Ali, S.A. )

    1993-02-01

    The title compound, a 1,3-dipolar cycloaddition product, crystallizes in the monoclinic space group P2[sub 1]/c, with a = 8.199(3), b = 16.908(1), c = 10.248(2) [angstrom],[beta] = 93.58(2)[degrees] and Z = 4. The structure was solved by direct methods and refined by full matrix least squares methods to R = 0.038 for 1687 observed reflections. The stereochemistry of this compound was found to have the [open quotes]ee[close quotes] conformation in the solid state as well as in solution. The piperidine ring in the molecule is in the chair form and the isoxazolidine ring adopts an envelope conformation.

  3. Translational and internal energy distributions of methyl and hydroxyl radicals produced by 157 nm photodissociation of amorphous solid methanol

    SciTech Connect (OSTI)

    Hama, Tetsuya; Yokoyama, Masaaki; Yabushita, Akihiro; Kawasaki, Masahiro; Wickramasinghe, Piyumie; Guo Wei; Loock, Hans-Peter; Ashfold, Michael N. R.; Western, Colin M.

    2009-12-14

    Methanol is typically observed within water-rich interstellar ices and is a source of interstellar organic species. Following the 157 nm photoexcitation of solid methanol at 90 K, desorbed CH{sub 3}(v=0) and OH(v=0,1) radicals have been observed in situ, near the solid surface, using resonance-enhanced multiphoton ionization (REMPI) detection methods. Time-of-flight and rotationally resolved REMPI spectra of the desorbed species were measured, and the respective fragment internal energy and kinetic energy distributions were obtained. Photoproduction mechanisms for CH{sub 3} and OH radicals from solid methanol are discussed. The formation of O({sup 1}D and {sup 3}P) atoms and H{sub 2}O was investigated, but the yield of these species was found to be negligible. CH{sub 3} products arising following the photoexcitation of water-methanol mixed ice showed similar kinetic and internal energy distributions to those from neat methanol ice.

  4. Low Temperature Autoignition of C8H16O2 Ethyl and Methyl Esters in a Motored Engine

    Broader source: Energy.gov [DOE]

    The alkyl chain of fatty acid esters experience the typical paraffin-like low temperature oxidation sequence; the alkyl chain length of fatty acid esters has a crucial impact on the ignition behavior of fatty acid esters

  5. Multiply Methyl-Branched Fatty Acids and Diacids in the Polar Lipids of a Microaerophilic Subsurface Microbial Community

    SciTech Connect (OSTI)

    Hedrick, David B.; Peacock, Aaron D.; Long, Philip E.; White, David C.

    2008-09-01

    A previously unreported series of di- and trimethylated fatty acids, as well as saturated and monounsaturated diacids were identified in polar lipids isolated from environmental subsurface sediment samples. Mechanisms are proposed for their formation, but their origin and role in cell membranes remains unknown.

  6. Initial Effects of NOx on Idodine and Methyl Iodine Loading of AgZ and Aerogels

    SciTech Connect (OSTI)

    Bruffey, Stephanie H.; Jubin, Robert Thomas

    2015-03-31

    This initial evaluation provides insight into the effect of NO on the adsorption of both I2 and CH3I onto reduced silver-exchanged mordenite (Ag0Z). It was determined that adsorption of CH3I onto Ag0Z occurs at approximately 50% of the rate of I2 adsorption onto Ag0Z, although total iodine capacities are comparable. Addition of 1% NO to the simulated off-gas stream results in very similar loading behaviors and iodine capacities for both iodine species. This is most likely an effect of CH3I oxidation to I2 by NO prior to contact with the sorbent bed. Completion of tests including NO2 in the simulated off-gas stream was delayed due to vendor NO2 production schedules. A statistically designed test matrix is partially completed, and upon conclusion of the suggested experiments, the effects of temperature, NO, NO2, and water vapor on the sorption of CH3I and I2 onto Ag0Z will be able to be statistically resolved. This work represents progress towards that aim.

  7. Synthesis of 6-Methyl-9-propyldibenzothiophene-4-ol. Technical progress report No. 2, October 25, 1990--January 25, 1991

    SciTech Connect (OSTI)

    Eisenbraun, E.J.

    1991-02-15

    The synthesis route for preparing the title compound, has been carried out on a small scale for the preparation of a mixture of isomers. Alternative routes for the cyclization are being explored. (DLC)

  8. Synthesis and crystal structure studies of ethyl 5-methyl-1, 3-diphenyl-1H-pyrazole-4-carboxylate

    SciTech Connect (OSTI)

    Chandra,; Babu, E. A. Jithesh; Mahendra, M.; Srikantamurthy, N.; Umesha, K. B.

    2014-04-24

    The title compound, C{sub 19}H{sub 18}N{sub 2}O{sub 2}, was investigated by single crystal X-ray diffraction method. It crystallizes in monoclinic class under the space group P2{sub 1}/c with cell parameters a= 8.4593(4) Å, b=15.6284(6) Å, c=12.4579(5) Å, α=90°, β=98.241(3)°, γ=90° and Z=2. The ethoxycarbonyl group is slightly twisted from the pyrazole ring, and adopts syn-periplanar conformation. The crystal structure is stabilized by intermolecular C-H….O hydrogen bonds, which help in stabilizing the crystal structure.

  9. EA-1157: Methyl Chloride via Oxyhydrochlorination of Methane: A Building Black for Chemicals and Fuels from Natural Gas, Carrollton, Kentucky

    Broader source: Energy.gov [DOE]

    This EA evaluates the environmental impacts for the proposal to advance Oxyhydrochlorination technology to an integrated engineering-scale process.

  10. Electrochemical cell

    SciTech Connect (OSTI)

    Walsh, F.M.

    1986-12-23

    This patent describes an electrochemical cell having a metal anode wherein the metal is selected from zinc and cadmium; a bromine cathode; and an aqueous electrolyte containing a metal bromide, the metal bromide having the same metal as the metal of the anode. The improvement described here comprises: a bromine complexing agent in the aqueous metal bromide electrolyte, the complexing agent consisting solely of a quaternary ammonium salt of an N-organo substituted alpha amino acid, ester, or betaine.

  11. Viscous heavy brines

    SciTech Connect (OSTI)

    House, R.F.; Hoover, L.D.

    1984-07-10

    Hydroxyethyl cellulose and a sequestrant are added to a heavy brine containing one or more salts selected from calcium chloride, calcium bromide, and zinc bromide to increase the viscosity of the brine. Preferably the brine contains zinc bromide, has a density in the range from about 14.2-19.2 pounds per gallon, and the sequestrant is a polyphosphonic acid or water soluble salt thereof.

  12. Johnston County, Oklahoma: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    in Johnston County, Oklahoma Bromide, Oklahoma Mannsville, Oklahoma Milburn, Oklahoma Mill Creek, Oklahoma Ravia, Oklahoma Tishomingo, Oklahoma Wapanucka, Oklahoma Retrieved from...

  13. Raman and far ir spectroscopic study of quaternary ammonium polybromide fused salt phases for zinc bromine circulating electrolyte batteries

    SciTech Connect (OSTI)

    Larrabee, J.A.; Graf, K.R.; Grimes, P.G.

    1985-01-01

    The circulating electrolyte zinc bromine battery is an attractive advanced battery system. The electrolyte is a solution of zinc bromide, quaternary ammonium bromides for bromine complexation and added salts to enhance properties. Laser Raman spectroscopy and far infrared spectroscopy were used to characterize the liquid quaternary ammonium polybromide fused salt phases.

  14. Direct Functionalization of Nitrogen Heterocycles via Rh-Catalyzed C-H Bond Activation

    SciTech Connect (OSTI)

    Lewis, Jared; Bergman, Robert; Ellman, Jonathan

    2008-02-04

    Nitrogen heterocycles are present in many compounds of enormous practical importance, ranging from pharmaceutical agents and biological probes to electroactive materials. Direct funtionalization of nitrogen heterocycles through C-H bond activation constitutes a powerful means of regioselectively introducing a variety of substituents with diverse functional groups onto the heterocycle scaffold. Working together, our two groups have developed a family of Rh-catalyzed heterocycle alkylation and arylation reactions that are notable for their high level of functional-group compatibility. This Account describes their work in this area, emphasizing the relevant mechanistic insights that enabled synthetic advances and distinguished the resulting transformations from other methods. They initially discovered an intramolecular Rh-catalyzed C-2-alkylation of azoles by alkenyl groups. That reaction provided access to a number of di-, tri-, and tetracyclic azole derivatives. They then developed conditions that exploited microwave heating to expedite these reactions. While investigating the mechanism of this transformation, they discovered that a novel substrate-derived Rh-N-heterocyclic carbene (NHC) complex was involved as an intermediate. They then synthesized analogous Rh-NHC complexes directly by treating precursors to the intermediate [RhCl(PCy{sub 3}){sub 2}] with N-methylbenzimidazole, 3-methyl-3,4-dihydroquinazolein, and 1-methyl-1,4-benzodiazepine-2-one. Extensive kinetic analysis and DFT calculations supported a mechanism for carbene formation in which the catalytically active RhCl(PCy{sub 3}){sub 2} fragment coordinates to the heterocycle before intramolecular activation of the C-H bond occurs. The resulting Rh-H intermediate ultimately tautomerizes to the observed carbene complex. With this mechanistic information and the discovery that acid co-catalysts accelerate the alkylation, they developed conditions that efficiently and intermolecularly alkylate a variety of heterocycles, including azoles, azolines, dihydroquinazolines, pyridines, and quinolines, with a wide range of functionalized olefins. They demonstrated the utility of this methodology in the synthesis of natural products, drug candidates, and other biologically active molecules. In addition, they developed conditions to directly arylate these heterocycles with aryl halides. The initial conditions that used PCy{sub 3} as a ligand were successful only for aryl iodides. However, efforts designed to avoid catalyst decomposition led to the development of ligands based on 9-phosphabicyclo[4.2.1]nonane (Phoban) that also facilitated the coupling of aryl bromides. They then replicated the unique coordination environment, stability, and catalytic activity of this complex using the much simpler tetrahydrophosphepine ligands and developed conditions that coupled aryl bromides bearing diverse functional groups without the use of a glovebox or purified reagents. With further mechanistic inquiry, they anticipate that researchers will better understand the details of the aforementioned Rh-catalyzed C-H bond functionalization reactions, resulting in the design of more efficient and robust catalysts, expanded substrate scope, and new transformations.

  15. ONE-DIMENSIONAL PLASMONIC NANO-PHOTOCATALYSTS: SYNTHESIS, CHARACTERIZATION AND PHOTOCATALYTIC ACTIVITY

    SciTech Connect (OSTI)

    Murph, S.

    2011-08-14

    This study describes a simple two-step approach to coat gold nanorods with a silica/titania shell. Gold nanorods with an aspect ratio of 2.5 (L = 48 {+-} 2 and d = 19 {+-} 1) are synthesized by a silver-seed mediated growth approach according to our previously reported procedure (Hunyadi Murph ACS Symposium Series, Volume 1064, Chapter 8, 2011, 127-163 and reference herein). Gold nanorods are grown on pre-formed gold nano-seeds in the presence of surfactant, cetyltrimethylammonium bromide (CTAB), and a small amount of silver ions. A bifunctional linker molecule which has a thiol group at one end and a silane group at the other is used to derivatize gold nanorods. The silane group is subsequently reacted with both sodium silicate and titanium isopropoxide to a silica/titania shell around the gold nanorods. By fine tuning the reaction conditions, the silica/titania shell thickness can be controlled from {approx}5 to {approx}40nm. The resulting nanomaterials are stable, amenable to scale up and can be isolated without core aggregation or decomposition. These new materials have been characterized by scanning electron microscopy, energy dispersive X-ray analysis, UV-Vis spectroscopy and dynamic light scattering analysis. Photocatalytic activity of Au-silica/titania nanomaterials under visible and UV illumination is measured via degradation of a model dye, methyl orange (MO) under visible and UV illumination. The results indicate a 3 fold improvement in the photocatalytic decomposition rate of MO under visible illumination vs. UV illumination.

  16. Solvation!

    SciTech Connect (OSTI)

    Ivana Adamovic

    2004-12-19

    This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes. The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP functional. The DFT based EFP method includes short-range correlation effects; hence it is a first step in incorporating the treatment of correlation in the EFP solvation model. In addition, the gradient of the charge penetration term in the EFP model was derived and coded. The new method has been implemented in the electronic structure code GAMESS and is in use. Formulas for the dynamic dipole polarizability, C{sub 6} dispersion coefficient and dispersion energy were derived and coded as a part of a treatment of the dispersion interactions in the general solvation model, EFP2. Preliminary results are in good agreement with experimental and other theoretical data. The DFT based EFP (EFP1/DFT) method was used in the study of microsolvation effects on the S{sub N}2 substitution reaction, between chloride and methyl bromide. Changes in the central barrier, for several lowest lying isomers of the systems with one, two, three and four waters, were studied using second order perturbation theory (MP2), DFT and mixed quantum mechanics (QM)/(EFP1/DFT) methods. EFP1/DFT is found to reproduce QM results with high accuracy, at just a fraction of the cost. Molecular structures and potential energy surfaces for IHI{sup -} {center_dot} Ar{sub n} (n=1-7) were studied using the MP2 method. Experimentally observed trends in the structural arrangement of the Ar atoms were explained through the analysis of the geometrical parameters and three-dimensional MP2 molecular electrostatic potentials.

  17. Synthesis of [.sup.13C] and [.sup.2H] substituted methacrylic acid, [.sup.13C] and [.sup.2H] substituted methyl methacrylate and/or related compounds

    DOE Patents [OSTI]

    Alvarez, Marc A.; Martinez, Rodolfo A.; Unkefer, Clifford J.

    2010-02-16

    The present invention is directed to labeled compounds of the formulae ##STR00001## wherein Q is selected from the group consisting of --S(.dbd.O)--, and --S(.dbd.O).sub.2--, Z is selected from the group consisting of 1-naphthyl, substituted 1-naphthyl, 2-naphthyl, substituted 2-naphthyl, and phenyl groups with the structure ##STR00002## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4 and R.sub.5 are each independently selected from the group consisting of hydrogen, a C.sub.1-C.sub.4 lower alkyl, a halogen, and an amino group selected from the group consisting of NH.sub.2, NHR and NRR' where R and R' are each independently selected from the group consisting of a C.sub.1-C.sub.4 lower alkyl, an aryl, and an alkoxy group, and X is selected from the group consisting of hydrogen, a C.sub.1-C.sub.4 lower alkyl group, and a fully-deuterated C.sub.1-C.sub.4 lower alkyl group.

  18. Crystal structure of 4-[benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4] triazole-5-one

    SciTech Connect (OSTI)

    Tanak, H.

    2013-12-15

    The crystal structure of the title compound C{sub 14}H{sub 12}N{sub 4}OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group P-bar1 with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 Å].

  19. L-[METHYL-{sup 11}C] Methionine Positron Emission Tomography for Target Delineation in Malignant Gliomas: Impact on Results of Carbon Ion Radiotherapy

    SciTech Connect (OSTI)

    Mahasittiwat, Pawinee; Mizoe, Jun-etsu Hasegawa, Azusa; Ishikawa, Hiroyuki; Yoshikawa, Kyosan; Mizuno, Hideyuki; Yanagi, Takeshi; Takagi, Ryou D.D.S.; Pattaranutaporn, Pittayapoom; Tsujii, Hirohiko

    2008-02-01

    Purpose: To assess the importance of {sup 11}C-methionine (MET)-positron emission tomography (PET) for clinical target volume (CTV) delineation. Methods and Materials: This retrospective study analyzed 16 patients with malignant glioma (4 patients, anaplastic astrocytoma; 12 patients, glioblastoma multiforme) treated with surgery and carbon ion radiotherapy from April 2002 to Nov 2005. The MET-PET target volume was compared with gross tumor volume and CTV, defined by using computed tomography/magnetic resonance imaging (MRI). Correlations with treatment results were evaluated between positive and negative extended volumes (EVs) of the MET-PET target for CTV. Results: Mean volumes of the MET-PET targets, CTV1 (defined by means of high-intensity volume on T2-weighted MRI), and CTV2 (defined by means of contrast-enhancement volume on T1-weighted MRI) were 6.35, 264.7, and 117.7 cm{sup 3}, respectively. Mean EVs of MET-PET targets for CTV1 and CTV2 were 0.6 and 2.2 cm{sup 3}, respectively. The MET-PET target volumes were included in CTV1 and CTV2 in 13 (81.3%) and 11 patients (68.8%), respectively. Patients with a negative EV for CTV1 had significantly greater survival rate (p = 0.0069), regional control (p = 0.0047), and distant control time (p = 0.0267) than those with a positive EV. Distant control time also was better in patients with a negative EV for CTV2 than those with a positive EV (p = 0.0401). Conclusions: For patients with malignant gliomas, MET-PET has a possibility to be a predictor of outcome in carbon ion radiotherapy. Direct use of MET-PET fused to planning computed tomography will be useful and yield favorable results for the therapy.

  20. Synthesis of 2'-deoxy-2'-[.sup.18F]fluoro-5-methyl-1-B-D-arabinofuranosyluracil (.sup.18F-FMAU)

    DOE Patents [OSTI]

    Li, Zibo; Cai, Hancheng; Conti, Peter S

    2014-12-16

    The present invention relates to methods of synthesizing .sup.18F-FMAU. In particular, .sup.18F-FMAU is synthesized using one-pot reaction conditions in the presence of Friedel-Crafts catalysts. The one-pot reaction conditions are incorporated into a fully automated cGMP-compliant radiosynthesis module, which results in a reduction in synthesis time and simplifies reaction conditions. The one-pot reaction conditions are also suitable for the production of 5-substituted thymidine or cytidine analogs. The products from the one-pot reaction (e.g. the labeled thymidine or cytidine analogs) can be used as probes for imaging tumor proliferative activity. More specifically, these [.sup.18F]-labeled thymidine or cytidine analogs can be used as a PET tracer for certain medical conditions, including, but not limited to, cancer disease, autoimmunity inflammation, and bone marrow transplant.

  1. Global prevalence and distribution of genes and microorganisms involved in

    Office of Scientific and Technical Information (OSTI)

    mercury methylation (Journal Article) | DOE PAGES Global prevalence and distribution of genes and microorganisms involved in mercury methylation « Prev Next » Title: Global prevalence and distribution of genes and microorganisms involved in mercury methylation Mercury methylation produces the neurotoxic, highly bioaccumulative methylmercury (MeHg). Recent identification of the methylation genes (hgcAB) provides the foundation for broadly evaluating microbial Hg-methylation potential in

  2. Preparation of Propylene Glycol Fatty Acid Ester or Other Glycol...

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

    and more specifically uses methyl esters of vegetable oils that are referred to as "biodiesel" fuels. One particularly useful biodiesel is soybean oil biodiesel (methyl soyate)...

  3. Petroleum Supply Annual

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

    ... amyl methyl ether (TAME), tertiary butyl alcohol (TBA), and other aliphatic alcohols and ... amyl methyl ether (TAME), tertiary butyl alcohol (TBA), and other aliphatic alcohols and ...

  4. Tank 241-A-101 cores 154 and 156 analytical results for the final report

    SciTech Connect (OSTI)

    Steen, F.H.

    1997-05-02

    This report contains tables of the analytical results from sampling Tank 241-A-101 for the following: fluorides, chlorides, nitrites, bromides, nitrates, phosphates, sulfates, and oxalates. This tank is listed on the Hydrogen Watch List.

  5. Investigation into Nanostructured Lanthanum Halides and CeBr{sub 3} for Nuclear Radiation Detection

    SciTech Connect (OSTI)

    Guss, P., Guise, R., Mukhopadhyay, S., Yuan, D.

    2011-06-22

    This slide-show presents work on radiation detection with nanostructured lanthanum halides and CeBr{sub 3}. The goal is to extend the gamma energy response on both low and high-energy regimes by demonstrating the ability to detect low-energy x-rays and relatively high-energy activation prompt gamma rays simultaneously using the nano-structured lanthanum bromide, lanthanum fluoride, cerium bromide, or other nanocrystal material. Homogeneous and nano structure cases are compared.

  6. WET METHOD OF PREPARING PLUTONIUM TRIBROMIDE

    DOE Patents [OSTI]

    Davidson, N.R.; Hyde, E.K.

    1958-11-11

    S> The preparation of anhydrous plutonium tribromide from an aqueous acid solution of plutonium tetrabromide is described, consisting of adding a water-soluble volatile bromide to the tetrabromide to provide additional bromide ions sufficient to furnish an oxidation-reduction potential substantially more positive than --0.966 volt, evaporating the resultant plutonium tribromides to dryness in the presence of HBr, and dehydrating at an elevated temperature also in the presence of HBr.

  7. Electrolyte for zinc bromine storage batteries

    SciTech Connect (OSTI)

    Ando, Y.; Ochiai, T.

    1985-04-09

    A negative electrolyte for electrolyte circulation-type storage batteries has a composition basically comprising zinc bromide as an active material and this active material is mixed with specified amounts of quaternary ammonium bromides of heterocyclic compounds such as morpholine, pyridine and pyrrolidine or ammonia as a bromine complexing agent and a dendrite inhibitor with or without specified amounts of Sn/sup 2 +/ and Pb/sup 2 +/.

  8. The Methanol Economy Project

    SciTech Connect (OSTI)

    Olah, George; Prakash, G.K.

    2013-12-31

    The Methanol Economy Project is based on the concept of replacing fossil fuels with methanol generated either from renewable resources or abundant natural (shale) gas. The full methanol cycle was investigated in this project, from production of methanol through bromination of methane, bireforming of methane to syngas, CO{sub 2} capture using supported amines, co-electrolysis of CO{sub 2} and water to formate and syngas, decomposition of formate to CO{sub 2} and H{sub 2}, and use of formic acid in a direct formic acid fuel cell. Each of these projects achieved milestones and provided new insights into their respective fields.  Direct electrophilic bromination of methane to methyl bromide followed by hydrolysis to yield methanol was investigated on a wide variety of catalyst systems, but hydrolysis proved impractical for large-scale industrial application.  Bireforming the correct ratio of methane, CO{sub 2}, and water on a NiO / MgO catalyst yielded the right proportion of H{sub 2}:CO (2:1) and proved to be stable for at least 250 hours of operation at 400 psi (28 atm).  CO{sub 2} capture utilizing supported polyethyleneimines yielded a system capable of adsorbing CO{sub 2} from the air and release at nominal temperatures with negligible amine leaching.  CO{sub 2} electrolysis to formate and syngas showed considerable increases in rate and selectivity by performing the reaction in a high pressure flow electrolyzer.  Formic acid was shown to decompose selectively to CO{sub 2} and H{sub 2} using either Ru or Ir based homogeneous catalysts.  Direct formic acid fuel cells were also investigated and showed higher than 40% voltage efficiency using reduced loadings of precious metals. A technoeconomic analysis was conducted to assess the viability of taking each of these processes to the industrial scale by applying the data gathered during the experiments to approximations based on currently used industrial processes. Several of these processes show significant promise for industrial scale up and use towards improving our nation’s energy independence.

  9. Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of

    Office of Scientific and Technical Information (OSTI)

    Methyl-Substituted Bipyridines (Journal Article) | SciTech Connect Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines Citation Details In-Document Search Title: Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines Multiconfigurational, intermediate valent ground states are established in several methyl-substituted bipyridine complexes of bispentamethylcyclopentadienylytterbium, Cp*{sub 2}

  10. EA-1157: Finding of No Significant Impact

    Broader source: Energy.gov [DOE]

    Methyl Chloride via Oxyhydrochlorination of Methane: A Building Black for Chemicals and Fuels from Natural Gas

  11. EA-1157: Final Environmental Assessment

    Office of Energy Efficiency and Renewable Energy (EERE)

    Methyl Chloride via Oxyhydrochlorination of Methane: A Building Black for Chemicals and Fuels from Natural Gas

  12. Supply Impacts of an MTBE Ban

    Reports and Publications (EIA)

    2002-01-01

    This paper analyzes the supply impacts of removing methyl tertiary butyl ether (MTBE) from gasoline.

  13. Variable dimensionality in the uranium fluoride/2-methyl-piperazine system: Synthesis and structures of UFO-5, -6, and -7; Zero-, one-, and two-dimensional materials with unprecedented topologies

    SciTech Connect (OSTI)

    Francis, R.J.; Halasyamani, P.S.; Bee, J.S.; O'Hare, D.

    1999-02-24

    Recently, low temperature (T < 300 C) hydrothermal reactions of inorganic precursors in the presence of organic cations have proven highly productive for the synthesis of novel solid-state materials. Interest in these materials is driven by the astonishingly diverse range of structures produced, as well as by their many potential materials chemistry applications. This report describes the high yield, phase pure hydrothermal syntheses of three new uranium fluoride phases with unprecedented structure types. Through the systematic control of the synthesis conditions the authors have successfully controlled the architecture and dimensionality of the phase formed and selectively synthesized novel zero-, one-, and two-dimensional materials.

  14. Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate.

    SciTech Connect (OSTI)

    Herbinet, O; Pitz, W J; Westbrook, C K

    2009-07-21

    Detailed chemical kinetic mechanisms were developed and used to study the oxidation of two large unsaturated esters: methyl-5-decenoate and methyl-9-decenoate. These models were built from a previous methyl decanoate mechanism and were compared with rapeseed oil methyl esters oxidation experiments in a jet stirred reactor. A comparative study of the reactivity of these three oxygenated compounds was performed and the differences in the distribution of the products of the reaction were highlighted showing the influence of the presence and the position of a double bond in the chain. Blend surrogates, containing methyl decanoate, methyl-5-decenoate, methyl-9-decenoate and n-alkanes, were tested against rapeseed oil methyl esters and methyl palmitate/n-decane experiments. These surrogate models are realistic kinetic tools allowing the study of the combustion of biodiesel fuels in diesel and homogeneous charge compression ignition engines.

  15. Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate

    SciTech Connect (OSTI)

    Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K.

    2010-05-15

    Detailed chemical kinetic mechanisms were developed and used to study the oxidation of two large unsaturated esters: methyl-5-decenoate and methyl-9-decenoate. These models were built from a previous methyl decanoate mechanism and were compared with rapeseed oil methyl esters oxidation experiments in a jet-stirred reactor. A comparative study of the reactivity of these three oxygenated compounds was performed and the differences in the distribution of the products of the reaction were highlighted showing the influence of the presence and the position of a double bond in the chain. Blend surrogates, containing methyl decanoate, methyl-5-decenoate, methyl-9-decenoate and n-alkanes, were tested against rapeseed oil methyl esters and methyl palmitate/n-decane experiments. These surrogate models are realistic kinetic tools allowing the study of the combustion of biodiesel fuels in diesel and homogeneous charge compression ignition engines. (author)

  16. Test report : Raytheon / KTech RK30 energy storage system.

    SciTech Connect (OSTI)

    Rose, David Martin; Schenkman, Benjamin L.; Borneo, Daniel R.

    2013-10-01

    The Department of Energy Office of Electricity (DOE/OE), Sandia National Laboratories (SNL) and the Base Camp Integration Lab (BCIL) partnered together to incorporate an energy storage system into a microgrid configured Forward Operating Base to reduce the fossil fuel consumption and to ultimately save lives. Energy storage vendors will be sending their systems to SNL Energy Storage Test Pad (ESTP) for functional testing and then to the BCIL for performance evaluation. The technologies that will be tested are electro-chemical energy storage systems comprising of lead acid, lithium-ion or zinc-bromide. Raytheon/KTech has developed an energy storage system that utilizes zinc-bromide flow batteries to save fuel on a military microgrid. This report contains the testing results and some limited analysis of performance of the Raytheon/KTech Zinc-Bromide Energy Storage System.

  17. Corrosion of materials in absorption heating and refrigeration fluids

    SciTech Connect (OSTI)

    Griess, J.C.; DeVan, J.H.; Perez Blanco, H.

    1985-06-01

    The corrosion of metals and alloys in absorption refrigeration fluids has received little attention except for the behavior of steel and copper alloys in aqueous lithium bromide solutions. This report presents results of short-term corrosion tests on several materials in lithium bromide solutions as well as in other fluids of potential interest in advanced absorption machines. All materials tested had extremely high resistance to organic fluids, but in the aqueous systems some of the materials underwent localized attack. Type 304 stainless steel had acceptable corrosion resistance in most environments, but it underwent stress corrosion cracking in oxygen- or chromate-containing lithium bromide and even in the unstressed condition was subject to intergranular attack in hot concentrated caustic solutions. 10 refs., 2 figs., 4 tabs.

  18. Method of increasing the rate of hydration of activated hydroxyethyl cellulose compositions

    SciTech Connect (OSTI)

    House, R.F.; Hoover, L.D.

    1987-08-11

    This patent describes a method of producing a well servicing fluid wherein a first solution containing zing bromide is mixed with at least one second solution having dissolved therein a salt selected from the group consisting of calcium chloride, calcium bromide, and mixtures thereof, the improvement which comprises the following steps in the order indicated: (a) admixing a hydroxyethyl cellulose composition with the second solution to produce a viscosified solution and (b) thereafter admixing the viscosified solution with the first solution containing zinc bromide and having a density of at least 17.0 ppg to give the desired well servicing fluid having a density in the range from about 14.2 ppg to about 18.0 ppg, the hydroxyethyl cellulose being activated prior to admixture so as to substantially hydrate or solubilize in the second solution at ambient temperatures.

  19. Analytical cell decontamination and shielding window refurbishment. Final report, March 1984-March 1985

    SciTech Connect (OSTI)

    Smokowski, R.T.

    1985-12-01

    This is a report on the decontamination and refurbishment of five inactive contaminated analytical cells and six zinc bromide filled shielding windows. The analytical cells became contaminated during the nuclear fuel reprocessing carried out by Nuclear Fuel Services from 1966 to 1972. The decontamination and decommissioning (D and D) work was performed in these cells to make them useful as laboratories in support of the West Valley Demonstration Project. To accomplish this objective, unnecessary equipment was removed from these cells. Necessary equipment and the interior of each cell were decontaminated and repaired. The shielding windows, essentially tanks holding zinc bromide, were drained and disassembled. The deteriorated, opaque zinc bromide was refined to optical clarity and returned to the tanks. All wastes generated in this operation were characterized and disposed of properly. All the decontamination and refurbishment was accomplished within 13 months. The Analytical Hot Cell has been turned over to Analytical Chemistry for the performance high-level waste (HLW) characterization analysis.

  20. Nanostructured LaF{sub 3}:Ce Quantum Dot Nuclear Radiation Detector

    SciTech Connect (OSTI)

    Guss, P., Guise, R., Reed, M., Mukhopadhyay, S., Yuan, D.

    2010-11-01

    Many radioactive isotopes have low energy X-rays and high energy gamma rays of interest for detection. The goal of the work presented was to demonstrate the possibility of measuring both low-energy X-rays and relatively high-energy gamma rays simultaneously using the nano-structured lanthanum bromide, lanthanum fluoride, or cerium bromide. The key accomplishments of the project was the building and acquisition of the LaF3:Ce nanocomposite detectors. Nanocomposite detectors are sensitive to {gamma}s as well as ns and X-rays.

  1. High-density fluid compositions

    SciTech Connect (OSTI)

    Sanders, D.C.

    1981-09-29

    Clear, high-density fluids suitable for use as well completion, packing, and perforation media comprise aqueous solutions of zinc bromide and calcium bromide having densities lying in the range of about 14.5 up to about 18.0 pounds per gallon and measured PH's lying in the range of about 3.5 up to about 6.0. Optionally, such fluids may also comprise calcium chloride and/or a soluble film-forming amine-based corrosion inhibitor. Such fluids under conditions of ordinary use exhibit low corrosion rates and have crystallization points lying well below the range of temperatures under which they are used.

  2. Technical and economic assessments of electrochemical energy storage systems: Topical report on the potential for savings in load-leveling battery and balance of plant costs

    SciTech Connect (OSTI)

    Abraham, J.; Binas, G.; Del Monaco, J.L.; Pandya, D.A.; Sharp, T.E.; Consiglio, J.A.

    1985-08-31

    The battery technologies considered in this study are zinc-bromide, lead-acid, zinc-chloride and sodium sulfur. Results of the study are presented in self contained sections in the following order: Balance of Plant, Zinc-Bromide, Lead-Acid, Zinc-chloride, and Sodium-Sulfur. The balance of plant cost estimates are examined first since the results of this section are utilized in the following battery sections to generate cost reductions in the battery plant costs for each of the battery technologies.

  3. Metal halogen electrochemical cell

    SciTech Connect (OSTI)

    Walsh, F.M.

    1986-06-03

    An electrochemical cell is described having a metal anode selected from the group consisting of zinc and cadmium; a bromine cathode; and, an aqueous electrolyte containing a metal bromide, the metal having the same metal as the metal of the anode, the improvement comprising: a bromine complexing agent in the aqueous metal bromide electrolyte consisting solely of a tetraorgano substituted ammonium salt, which salt is soluble of water and forms and substantially water immiscible liquid bromine complex at temperatures in the range of about 10/sup 0/C. to about 60/sup 0/C. and wherein the tetraorgano substituted ammonium salt is selected from asymmetric quaternary ammonium compounds.

  4. Humectants To Augment Current From Metallized Zinc Cathodic Protection Systems on Concrete

    SciTech Connect (OSTI)

    Holcomb, Gordon R.; Covino Jr., Bernard S.; Cramer, Stephen D.; Russell, James H. Russell; Bullard, Sophie J.; Collins, W. Keith; Bennett, Jack E.; Soltesz, Steven M.; Laylor, H. Martin

    2002-12-01

    Cathodic protection (CP) systems using thermal-sprayed zinc anodes are employed to mitigate the corrosion process in reinforced concrete structures. However, the performance of the anodes is improved by moisture at the anode-concrete interface. Research was conducted to investigate the effect of hydrophilic chemical additives, humectants, on the electrical performance and service life of zinc anodes. Lithium bromide and lithium nitrate were identified as feasible humectants with lithium bromide performing better under galvanic CP and lithium nitrate performing better under impressed current CP. Both humectants improved the electrical operating characteristics of the anode and increased the service life by up to three years.

  5. Viscous heavy brine completion fluids. [Oil wells

    SciTech Connect (OSTI)

    Darlington, R.K.; Hunter, D.V.

    1982-01-01

    An activated hydroxyethyl cellulose (HEC) has been developed which will viscosify brines of any density up to 19.2 lb/gal containing calcium chloride, calcium bromide and/or zinc bromide. The use of activated hydroxyethyl cellulose allows preparation of viscosified brines at ambient emperature and without undissolved polymer solids. The time required to prepare a viscosified brine is greatly reduced. In addition, the rheology of brines viscosified with activated HEC can be accurately predicted allowing brines with equivalent solution rheology properties to be prepared batch after batch. 29 refs.

  6. Formate brines -- New fluids for drilling and completions

    SciTech Connect (OSTI)

    Ramsey, M.S.; Shipp, J.A.

    1996-01-01

    The term ``formate brines`` refers broadly to three primary compounds dissolved in water -- sodium formate (NaCOOH), potassium formate (KCOOH) and cesium formate (CsCOOH). Each is chemically classified as an alkali-metal salt of formic acid. They offer properties that in many respects are superior to their predecessors, halide brines such as zinc bromide and calcium bromide, without the undesirable side effects of those more common halide brine systems. This article introduces the technology and provides an overview of published work to date regarding formates.

  7. Brain Receptor Structures Key to Future Therapeutics

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

    AMPA, -amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid; and NMDA, N-methyl-D-aspartate. The receptors used in the studies-from the Norwegian rat and the frog Xenopus...

  8. Slide 1

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

    Dr. Michele Pavone : NSF, A*STAR, DOE-BES See Victor Oyeyemi's poster today Common biodiesel derived from rapeseed oil and soybeans: Methyl esters (R(CO)OCH 3 ): methyl...

  9. Global prevalence and distribution of genes and microorganisms...

    Office of Scientific and Technical Information (OSTI)

    New potential methylation habitats were identified, including invertebrate guts, thawing permafrost, coastal dead zones, soils, sediments, and extreme environments, suggesting ...

  10. MTBE Production Economics (Released in the STEO April 2001)

    Reports and Publications (EIA)

    2001-01-01

    The purpose of this analysis is to evaluate the causes of methyl tertiary butyl ether (MTBE) price increases in 2000.

  11. Epigenomics of Development in Populus

    SciTech Connect (OSTI)

    Strauss, Steve; Freitag, Michael; Mockler, Todd

    2013-01-10

    We conducted research to determine the role of epigenetic modifications during tree development using poplar (Populus trichocarpa), a model woody feedstock species. Using methylated DNA immunoprecipitation (MeDIP) or chromatin immunoprecipitation (ChIP), followed by high-throughput sequencing, we are analyzed DNA and histone methylation patterns in the P. trichocarpa genome in relation to four biological processes: bud dormancy and release, mature organ maintenance, in vitro organogenesis, and methylation suppression. Our project is now completed. We have 1) produced 22 transgenic events for a gene involved in DNA methylation suppression and studied its phenotypic consequences; 2) completed sequencing of methylated DNA from eleven target tissues in wildtype P. trichocarpa; 3) updated our customized poplar genome browser using the open-source software tools (2.13) and (V2.2) of the P. trichocarpa genome; 4) produced summary data for genome methylation in P. trichocarpa, including distribution of methylation across chromosomes and in and around genes; 5) employed bioinformatic and statistical methods to analyze differences in methylation patterns among tissue types; and 6) used bisulfite sequencing of selected target genes to confirm bioinformatics and sequencing results, and gain a higher-resolution view of methylation at selected genes 7) compared methylation patterns to expression using available microarray data. Our main findings of biological significance are the identification of extensive regions of the genome that display developmental variation in DNA methylation; highly distinctive gene-associated methylation profiles in reproductive tissues, particularly male catkins; a strong whole genome/all tissue inverse association of methylation at gene bodies and promoters with gene expression; a lack of evidence that tissue specificity of gene expression is associated with gene methylation; and evidence that genome methylation is a significant impediment to tissue dedifferentiation and redifferentiation in vitro.

  12. Seedless Polyol Synthesis and CO Oxidation Activity of Monodisperse (111) and (100)-Oriented Rhodium Nanocrystals in Sub-10 nm Sizes

    SciTech Connect (OSTI)

    Zhang, Yawen; Grass, Michael E.; Huang, Wenyu; Somorjai, Gabor A.

    2010-03-15

    Monodisperse sub-10 nm (6.5 nm) sized Rh nanocrystals with (111) and (100) surface structures were synthesized by a seedless polyol reduction in ethylene glycol, with poly(vinylpyrrolidone) as a capping ligand. When using [Rh(Ac){sub 2}]{sub 2} as the metal precursor, (111)-oriented Rh nanopolyhedra containing 76% (111)-twined hexagons (in 2D projection) were obtained; whereas, when employing RhCl{sub 3} as the metal precursor in the presence of alkylammonium bromide, such as tetramethylammonium bromide and trimethyl(tetradecyl)ammonium bromide, (100)-oriented Rh nanocubes were obtained with 85% selectivity. The {l_brace}100{r_brace} faces of the Rh nanocrystals are stabilized by chemically adsorbed Br{sup -} ions from alkylammonium bromides, which led to (100)-oriented nanocubes. Monolayer films of the (111)-oriented Rh nanopolyhedra and (100)-oriented Rh nanocubes were deposited on silicon wafers in a Langmuir-Blodgett trough to make model 2D nanoarray catalysts. These nanocatalysts were active for CO oxidation by O{sub 2}, and the turnover frequency was independent of nanoparticle shape, consistent with that previously observed for Rh(111) and Rh(100) single crystals.

  13. Method of producing polyalkylated oligoalkylenepolyamines

    DOE Patents [OSTI]

    Elangovan, Arumugasamy

    2014-02-25

    A method of preparing polyalkylated oligoalkylenepolyamines is provided. The method includes contacting oligoalkylenepolyamine with a reagent composition comprising (a) alkyl bromide and/or alkyl chloride; (b) a basic agent; and (c) iodide salt. The alkylation reaction may be carried out in a polar, aprotic organic solvent.

  14. PHOTOGRAPHIC FILM DEVELOPER

    DOE Patents [OSTI]

    Berry, F.G.

    1958-06-24

    S>An improved photographic developer is presented having very high energy development fine grain characteristics and a long shelf life. These characteristics are obtained by the use of aminoacetic acid in the developer, the other constituents of which are: sodium sulfite, hydroquinone, sodiunn borate, boric acid and potassium bromide, 1-phenyl-3-pyrazolidone.

  15. Zinc-bromine batteries with improved electrolyte

    SciTech Connect (OSTI)

    Kantner, E.

    1985-01-01

    The coulombic efficiency of aqueous zinc bromine batteries can be increased if, in addition to the bromide ions required to be present in the electrolyte to charge the cell to rated capacity, chloride ions are added to the electrolyte in amounts sufficient to reduce the amount of free bromine present in the electrolyte during operation of the cell.

  16. Reduce completion fluid costs with on-site brine tests

    SciTech Connect (OSTI)

    Thomas, D.C.; Darlington, R.K.; Kinney, W.R.; Lowell, J.L.

    1982-09-01

    A newly developed field kit makes on-site brine completion fluid testing practical. Simple titration procedures are used to analyze brine for calcium, zinc, chloride and bromide with an accuracy and repeatability that compares favorably with expensive laboratory techniques. This article describes the field testing theory and details analytical procedures used.

  17. Rh(I)-Catalyzed Direct Arylation of Pyridines and Quinolines

    SciTech Connect (OSTI)

    Berman, Ashley; Lewis, Jared; Bergman, Robert; Ellman, Jonathan

    2008-07-29

    The pyridine and quinoline nuclei are privileged scaffolds that occupy a central role in many medicinally relevant compounds. Consequently, methods for their expeditious functionalization are of immediate interest. However, despite the immense importance of transition-metal catalyzed cross-coupling for the functionalization of aromatic scaffolds, general solutions for coupling 2-pyridyl organometallics with aryl halides have only recently been presented. Direct arylation at the ortho position of pyridine would constitute an even more efficient approach because it eliminates the need for the stoichiometric preparation and isolation of 2-pyridyl organometallics. Progress towards this goal has been achieved by activation of the pyridine nucleus for arylation via conversion to the corresponding pyridine N-oxide or N-iminopyridinium ylide. However, this approach necessitates two additional steps: activation of the pyridine or quinoline starting material, and then unmasking the arylated product. The use of pyridines directly would clearly represent the ideal situation both in terms of cost and simplicity. We now wish to document our efforts in this vein, culminating in an operationally simple Rh(I)-catalyzed direct arylation of pyridines and quinolines. We recently developed an electron-rich Rh(I) system for catalytic alkylation at the ortho position of pyridines and quinolines with alkenes. Therefore, we initially focused our attention on the use of similarly electron-rich Rh(I) catalysts for the proposed direct arylation. After screening an array of electron-rich phosphine ligands and Rh(I) salts, only marginal yields (<20%) of the desired product were obtained. Much more efficient was an electron-poor Rh(I) system with [RhCl(CO){sub 2}]{sub 2} as precatalyst (Table 1). For the direct arylation of picoline with 3,5-dimethyl-bromobenzene, addition of P(OiPr){sub 3} afforded a promising 40% yield of the cross coupled product 1a (entry 1). The exclusion of phosphite additive proved even more effective, with the yield of 1a improving to 61% (entry 2). Further enhancement in yield was not observed upon the inclusion of other additives such as MgO (entry 3), various organic bases (entries 4, 5), or a protic acid source (entry 6). Absolute concentration proved very important, with the best results being obtained at relatively high concentrations of the aryl bromide (compare entries 7 and 8). A marginal improvement was observed upon running the reaction with 6 equivalents of 2-methyl pyridine (entry 9). The reaction temperature could also be increased to 175 or 190 C while maintaining reaction yield, to enable the reaction time to be reduced to 24 h (entries 10 and 11). In summary, we have developed a Rh(I)-catalyzed strategy for the direct arylation of pyridines and quinolines. The heterocycle is used without the need for prefunctionalization, and all reaction components are inexpensive and readily available. The strategy represents an expeditious route to an important class of bis(hetero)aryls and should be of broad utility.

  18. Synthesis and tribological behavior of silicon oxycarbonitride thin films

    Office of Scientific and Technical Information (OSTI)

    derived from poly(urea)methyl vinyl silazane. (Journal Article) | SciTech Connect Journal Article: Synthesis and tribological behavior of silicon oxycarbonitride thin films derived from poly(urea)methyl vinyl silazane. Citation Details In-Document Search Title: Synthesis and tribological behavior of silicon oxycarbonitride thin films derived from poly(urea)methyl vinyl silazane. No abstract prepared. Authors: Prasad, Somuri V. ; Tallant, David Robert ; Raj, Rishi [1] ; Cross, Tsali + Show

  19. Neutron Scattering Data Vickie Lynch, Jose Borreguero-Calvo,

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

    ... U.S. Department of Energy Testing with friendly users Jose Borreguero * Mike Crawford (Dupont) & Niina Jalarvo (Julich) BASIS experiment MD simulation studies of Methyl rotations ...

  20. untitled

    Gasoline and Diesel Fuel Update (EIA)

    of "other" hydrocarbons and oxygenates include hydrogen and oxygenates especially fuel ethanol and methyl tertiary butyl ether (MTBE). The adjustment is equal to the...

  1. Carbon-13 magnetic resonance of hydrocarbons. Progress report, September 1, 1978-28 February 1981

    SciTech Connect (OSTI)

    Dalling, D.K.; Morin, F.

    1981-01-01

    Carbon-13 and proton nmr data have been required for the following series of compounds: tetralin and sixteen of its methylated derivatives; eleven methylated tetrahydrophenanthrene which include the parent compound; and 9,10-dihydrophenanthrene and four of its 9,10 methylated isomers. Data for all these compounds are provided and a detailed discussion on their molecular structure from the chemical shift studies is presented. The temperature dependence of the solution chemical shifts of various methylated derivatives of tetralin has also been determined in CDCL/sub 4/ from 40/sup 0/C to -65/sup 0/C.

  2. Effects of nickel, chromate, and arsenite on histone 3 lysine...

    Office of Scientific and Technical Information (OSTI)

    ... Subject: 60 APPLIED LIFE SCIENCES; ARSENIC; CARCINOMAS; CELL DIVISION; CHROMATES; CHROMIUM; DNA; GENES; LUNGS; LYSINE; METHYLATION; MICROSCOPY; NICKEL; OCCUPATIONAL EXPOSURE Word ...

  3. TABLE33.CHP:Corel VENTURA

    Gasoline and Diesel Fuel Update (EIA)

    ethyl tertiary butyl ether (ETBE), tertiary amyl methyl ether (TAME), tertiary butyl alcohol (TBA), and other aliphatic alcohols and ethers intended for motor gasoline blending...

  4. TABLE34.CHP:Corel VENTURA

    Gasoline and Diesel Fuel Update (EIA)

    ethyl tertiary butyl ether (ETBE), tertiary amyl methyl ether (TAME), tertiary butyl alcohol (TBA), and other aliphatic alcohols and ethers intended for motor gasoline blending...

  5. This Week In Petroleum Printer-Friendly Version

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    this transition from Methyl Tertiary Butyl Ether (MTBE) reformulated gasoline (RFG) to ethanol RFG, since ethanol is not blended into the gasoline mixture until just before the...

  6. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... States) Weldon Spring Site Remedial Action Project, MO (United States) West Valley ... Carboxyl methylation of the PP2A catalytic subunit plays a critical role in regulating ...

  7. 33rd International Symposium on Combustion Hottel Lecture Application...

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

    kinetics database using shock tubelaser absorption methods Leading to: * Improved ... methyl esters 2 3 Stanford Shock Tube & Laser Facilities Driver Section Shock Tube ...

  8. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    sequencing, we are analyzed DNA and histone methylation patterns in the P. trichocarpa genome in relation to four biological processes: bud dormancy and release, mature organ...

  9. Fuel Ethanol Oxygenate Production

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    Product: Fuel Ethanol Methyl Tertiary Butyl Ether Merchant Plants Captive Plants Period-Unit: Monthly-Thousand Barrels Monthly-Thousand Barrels per Day Annual-Thousand Barrels ...

  10. Impact of Renewable Fuels Standard/MTBE Provisions of S. 517 Requested by Sens. Daschle & Murkowski

    Reports and Publications (EIA)

    2002-01-01

    Additional analysis of the impact of the Renewable Fuels Standard (RFS) and methyl tertiary butyl ether (MTBE) ban provisions of S. 517.

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Filter Results Filter by Subject applied life sciences (1) basic biological sciences (1) cell cycle (1) crystal structure (1) enzymes (1) methylation (1) mutants (1) phosphatases ...

  12. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Filter Results Filter by Subject applied life sciences (1) basic biological sciences (1) cell cycle (1) crystal structure (1) enzymes (1) methylation (1) mutants (1) phosphatases ...

  13. systems-studies | netl.doe.gov

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

    focusing on one primary product, methanol, which also serves as a readily-transportable intermediate to many other products including olefins, gasoline, and di-methyl ether (DME). ...

  14. Comparison of SPME headspace analysis to U.S. EPA method5030/8260B for MTBE monitoring

    SciTech Connect (OSTI)

    Stringfellow, William T.; Oh, Kuen-Chan

    2005-02-01

    A novel method for analysis of methyl tert-butyl ether andtert-butyl alcohol using solid phase microextraction is described andcompared to a standard method.

  15. 2013 Annual Merit Review Results Report - Acronyms

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

    ... Market Assessment of Advanced Automotive Technologies MAP Microwave Assisted Plasma MATLAB Numerical Analysis Software MB Methyl Butyrate MB Mercedes Benz MCH Methylcyclohexane ...

  16. Transesterification: Laboratory Analytical Procedure (LAP) Van...

    Office of Scientific and Technical Information (OSTI)

    Wychen, S.; Laurens, L. M. L. 09 BIOMASS FUELS; 59 BASIC BIOLOGICAL SCIENCES BIOMASS; ALGAE; LABORATORY ANALYTICAL PROCEDURES; LAPS; TOTAL LIPIDS; FATTY ACID METHYL ESTERS; FAME;...

  17. "Title","Creator/Author","Publication Date","OSTI Identifier...

    Office of Scientific and Technical Information (OSTI)

    Bioenergy Technologies Office","09 BIOMASS FUELS; 59 BASIC BIOLOGICAL SCIENCES BIOMASS; ALGAE; LABORATORY ANALYTICAL PROCEDURES; LAPS; TOTAL LIPIDS; FATTY ACID METHYL ESTERS; FAME;...

  18. TITLE AUTHORS SUBJECT SUBJECT RELATED DESCRIPTION PUBLISHER AVAILABILI...

    Office of Scientific and Technical Information (OSTI)

    LAP Van Wychen S Laurens L M L BIOMASS FUELS BASIC BIOLOGICAL SCIENCES BIOMASS ALGAE LABORATORY ANALYTICAL PROCEDURES LAPS TOTAL LIPIDS FATTY ACID METHYL ESTERS FAME...

  19. Search for: All records | Data Explorer

    Office of Scientific and Technical Information (OSTI)

    carbon transformation and mercury methylation for tundra soils from Barrow, Alaska. ... alcohols, and organic acids were analyzed, and CH4 and CO2 emissions were quantified. ...

  20. Synthesis and tribological behavior of silicon oxycarbonitride...

    Office of Scientific and Technical Information (OSTI)

    poly(urea)methyl vinyl silazane. Citation Details In-Document Search Title: Synthesis and tribological behavior of silicon oxycarbonitride thin films derived from poly(urea)methy...

  1. Prediction of epigenetically regulated genes in breast cancer cell lines

    SciTech Connect (OSTI)

    Loss, Leandro A; Sadanandam, Anguraj; Durinck, Steffen; Nautiyal, Shivani; Flaucher, Diane; Carlton, Victoria EH; Moorhead, Martin; Lu, Yontao; Gray, Joe W; Faham, Malek; Spellman, Paul; Parvin, Bahram

    2010-05-04

    Methylation of CpG islands within the DNA promoter regions is one mechanism that leads to aberrant gene expression in cancer. In particular, the abnormal methylation of CpG islands may silence associated genes. Therefore, using high-throughput microarrays to measure CpG island methylation will lead to better understanding of tumor pathobiology and progression, while revealing potentially new biomarkers. We have examined a recently developed high-throughput technology for measuring genome-wide methylation patterns called mTACL. Here, we propose a computational pipeline for integrating gene expression and CpG island methylation profles to identify epigenetically regulated genes for a panel of 45 breast cancer cell lines, which is widely used in the Integrative Cancer Biology Program (ICBP). The pipeline (i) reduces the dimensionality of the methylation data, (ii) associates the reduced methylation data with gene expression data, and (iii) ranks methylation-expression associations according to their epigenetic regulation. Dimensionality reduction is performed in two steps: (i) methylation sites are grouped across the genome to identify regions of interest, and (ii) methylation profles are clustered within each region. Associations between the clustered methylation and the gene expression data sets generate candidate matches within a fxed neighborhood around each gene. Finally, the methylation-expression associations are ranked through a logistic regression, and their significance is quantified through permutation analysis. Our two-step dimensionality reduction compressed 90% of the original data, reducing 137,688 methylation sites to 14,505 clusters. Methylation-expression associations produced 18,312 correspondences, which were used to further analyze epigenetic regulation. Logistic regression was used to identify 58 genes from these correspondences that showed a statistically signifcant negative correlation between methylation profles and gene expression in the panel of breast cancer cell lines. Subnetwork enrichment of these genes has identifed 35 common regulators with 6 or more predicted markers. In addition to identifying epigenetically regulated genes, we show evidence of differentially expressed methylation patterns between the basal and luminal subtypes. Our results indicate that the proposed computational protocol is a viable platform for identifying epigenetically regulated genes. Our protocol has generated a list of predictors including COL1A2, TOP2A, TFF1, and VAV3, genes whose key roles in epigenetic regulation is documented in the literature. Subnetwork enrichment of these predicted markers further suggests that epigenetic regulation of individual genes occurs in a coordinated fashion and through common regulators.

  2. Motor Gasoline Market Spring 2007 and Implications for Spring...

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    began to decline, and with the transition from methyl tertiary butyl ether (MTBE) to ethanol completed and the end of the summer driving season drawing near, gasoline prices...

  3. Occupation Codes

    Energy Savers [EERE]

    ... from effects of high, low, or changes in air pressure. ... 0311 METHYL ALCOHOL (OR METHANOL) Carbinol Wood spirits ... Includes: Fixtures, load indicators, hooks, shackles, ...

  4. Slide 0

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

    compensate for the effects of different injection sizes and sample concentration *The peak ... of Fatty Acid Methyl Esters (FAMEs) Methanol content * The methanol content of the ...

  5. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... for maintenance of cytosine methylation at CpG dinucleotides in the mammalian genome. ... mechanism and provide insight into the evolution of ubiquitin activation. less August ...

  6. Test Report : GS battery, EPC power HES RESCU.

    SciTech Connect (OSTI)

    Rose, David Martin; Schenkman, Benjamin L.; Borneo, Daniel R.

    2013-10-01

    The Department of Energy Office of Electricity (DOE/OE), Sandia National Laboratories (SNL) and the Base Camp Integration Lab (BCIL) partnered together to incorporate an energy storage system into a microgrid configured Forward Operating Base to reduce the fossil fuel consumption and to ultimately save lives. Energy storage vendors will be sending their systems to SNL Energy Storage Test Pad (ESTP) for functional testing and then to the BCIL for performance evaluation. The technologies that will be tested are electro-chemical energy storage systems comprising of lead acid, lithium-ion or zinc-bromide. GS Battery and EPC Power have developed an energy storage system that utilizes zinc-bromide flow batteries to save fuel on a military microgrid. This report contains the testing results and some limited analysis of performance of the GS Battery, EPC Power HES RESCU.

  7. Tubular structured hierarchical mesoporous titania material derived from natural cellulosic substances and application as photocatalyst for degradation of methylene blue

    SciTech Connect (OSTI)

    Huang, Haiqing; Liu, Xiaoyan; Huang, Jianguo

    2011-11-15

    Graphical abstract: Bio-inspired, tubular structured hierarchical mesoporous titania material with high photocatalytic activity under UV light was fabricated employing natural cellulosic substance (cotton) as hard template and cetyltrimethylammonium bromide (CTAB) surfactant as soft template using a one-pot sol-gel method. Highlights: {yields} Tubular structured mesoporous titania material was fabricated by sol-gel method. {yields} The titania material faithfully recorded the hierarchical structure of the template substrate (cotton). {yields} The titania material exhibited high photocatalytic activity in decomposition of methylene blue. -- Abstract: Bio-inspired, tubular structured hierarchical mesoporous titania material was designed and fabricated employing natural cellulosic substance (cotton) as hard template and cetyltrimethylammonium bromide (CTAB) surfactant as soft template by one-pot sol-gel method. The tubular structured hierarchical mesoporous titania material processes large specific surface area (40.23 m{sup 2}/g) and shows high photocatalytic activity in the photodegradation of methylene blue under UV light irradiation.

  8. Photoinduced electron transfer double fragmentation. An oxygen-mediated radical chain process in the cofragmentation of aminopinacol donors with organic halides

    SciTech Connect (OSTI)

    Chen, L.; Farahat, M.S.; Gan, H.; Whitten, D.G.; Farid, S. |

    1995-06-14

    We reprot an investigation in which excited states of amino pinacols 1-3 are reacted with the halides CCl{sub 4}, benzyl bromide, and p-cyanobenzyl bromide. Interesting results from this study include the finding that low-to-moderate quantum efficiencies for reaction are observed when the reactions are carried out under degassed conditions, indicating that the halide radical anions must survive long enough within the initial ion pair formed in the quenching step to undergo considerable return electron transfer. More strikingly we find that for certain pinacol-halide combinations reaction in aerared solutions leads to much higher efficiencies, which can be attributed to a chain reaction involving oxygen capture of a primary radical product. 25 refs., 1 fig., 1 tab.

  9. SE-72/AS-72 generator system based on Se extraction/ As reextraction

    DOE Patents [OSTI]

    Fassbender, Michael Ernst; Ballard, Beau D

    2013-09-10

    The preparation of a .sup.72Se/.sup.72As radioisotope generator involves forming an acidic aqueous solution of an irradiated alkali bromide target such as a NaBr target, oxidizing soluble bromide in the solution to elemental bromine, removing the elemental bromine, evaporating the resulting solution to a residue, removing hydrogen chloride from the residue, forming an acidic aqueous solution of the residue, adding a chelator that selectively forms a chelation complex with selenium, and extracting the chelation complex from the acidic aqueous solution into an organic phase. As the .sup.72Se generates .sup.72As in the organic phase, the .sup.72As may be extracted repeatedly from the organic phase with an aqueous acid solution.

  10. Micellar compositions in mixed surfactant solutions

    SciTech Connect (OSTI)

    Zhi-Jian Yu ); Guo-Xi Zhao )

    1993-03-15

    Micellization of aqueous mixtures of alkyltriethylammonium bromide and sodium alkylsulfate in the presence of excess sodium bromide has been studied by surface tension measurements. The molecular ratio of the cationic surfactant to the anionic surfactant in the mixed micelles is deduced by applying the Gibbs-Duhem equation to the measured critical micelle concentrations. Approximately equimolar amounts of the surfactant components in the mixed micelles over a wide range of aqueous mixing ratio are found in the systems of components similar in chain lengths. Large deviations of the surfactant molecular ratio deduced by the regular solution approach (Rubingh's model) when compared with that deduced by this approach are discovered, which suggests a limitation in applying the regular solution approach to mixed systems of cationic/anionic surfactants.

  11. Preparation of ionic membranes for zinc/bromine storage batteries

    SciTech Connect (OSTI)

    Assink, R.A.; Arnold, C. Jr.

    1991-01-01

    Zinc/bromine flow batteries are being developed for vehicular and utility load leveling applications. During charge, an aqueous zinc bromide salt is electolyzed to zinc metal and molecular bromine. During discharge, the zinc and bromine react to again form the zinc bromide salt. One serious disadvantage of the microporous separators presently used in the zinc/bromine battery is that modest amounts of bromine and negatively charged bromine moieties permeate through these materials and react with the zinc anode. This results in partial self-discharge of the battery and low coulombic efficiencies. Our approach to this problem is to impregnate the microporous separators with a soluble cationic polyelectrolyte. In laboratory screening tests a sulfonated polysulfone resin and fully fluorinated sulfonic acid polymer substantially reduced bromine permeation with only modest increases in the area resistance. 5 refs., 6 figs., 11 tabs.

  12. Viscosity and density of aqueous solutions of LiBr, LiCl, ZnBr[sub 2], CaCl[sub 2], and LiNO[sub 3]; 1: Single salt solutions

    SciTech Connect (OSTI)

    Wimby, J.M.; Berntsson, T.S. . Dept. of Heat and Power Technology)

    1994-01-01

    New experimental data for the viscosity and density of the binary systems lithium chloride + water, lithium bromide + water, calcium chloride + water, lithium nitrate + water, and zinc bromide + water are presented. Densities are presented in tabular form and as 10-parameter correlations, while kinematic and dynamic viscosities are presented in tabular form. Data are presented in the concentration range from intermediate dilution to close to room temperature crystallization concentration. The temperature ranges are 20--70 C for density and 25--90 C for viscosity. When available, literature data are compared with the new data, and some disagreement is found. New thermogravimetric curves are presented for the dehydration of CaCl[sub 2], ZnBr[sub 2], and LiBr in order to enable evaluation of drying as a composition determination technique.

  13. Performance predictions of alternative, low cost absorbents for open-cycle absorption solar cooling

    SciTech Connect (OSTI)

    Ameel, T.A.; Gee, K.G.; Wood, B.D.

    1995-02-01

    To achieve solar fractions greater than 0.90 using the open-cycle absorption refrigeration system, considerable sorbent solution storage is necessary. Having identified the absorber as the system component whose performance is affected the most by a change in absorbent, an absorber model was selected from available literature pertaining to simultaneous heat and mass transfer. Low-cost absorbent candidates were selected and their physical properties were either located in the literature, measured, or estimated. The most promising of the absorbents considered was a mixture of two parts lithium chloride and one part zinc chloride. Both the lithium-zinc chloride mixture and lithium bromide solutions had estimated pumping powers of less than 0.1 kW. The solubility of the lithium-zinc chloride mixture at absorber conditions was improved over that of lithium bromide, reducing the risk of solidification of the solution. 16 refs., 4 figs., 2 tabs.

  14. X-ray studies of concentrated aqueous solutions

    SciTech Connect (OSTI)

    Ludwig, K.F. Jr.; Warburton, W.K.; Fontaine, A.

    1987-07-01

    Concentrated aqueous solutions of three transition metal bromides (ZnBr/sub 2/, CuBr/sub 2/, and NiBr/sub 2/) and an alkali bromide (RbBr) have been studied with differential anomalous scattering (DAS) and extended x-ray absorption fine structure (EXAFS). The aq-ZnBr/sub 2/ solutions exhibit considerable inner-shell ion complexing with the formation of tetrahedral complexes about the Zn/sup 2 +/. In aq-CuBr/sub 2/, the Cu/sup 2 +/ has an octahedral coordination shell. Most of the anions are bound directly to the cations in both solutions. In contrast, there are only a few Ni--Br nearest neighbors in aq-NiBr/sub 2/. Instead, cations and anions share hydrating water molecules. Preliminary data show that any ion complexing in aq-RbBr must be weak. These results are in good agreement with published thermodynamic studies.

  15. Completion and workover fluid

    SciTech Connect (OSTI)

    Block, J.

    1985-09-17

    An aqueous completion or workover fluid for oil or gas wells having at least two solid components. One component is a hydroxy containing aluminum compound represented by the formula AlO(OH).xH/sub 2/O. The second component is a fluid loss control agent which can be either a cross-linked polyvinyl alcohol or a cross-linked hydroxyalkyl cellulose reaction product. An acid soluble weighting agent can be added for wells having higher down hole pressures. Examples of the weighting agents include iron carbonates, iron oxides, calcium carbonates, dolomite, sodium or calcium chloride, zinc bromide and calcium bromide. After use, the fluid can be displaced from the well with acid, e.g. 15% HCl, and the cake previously deposited on the bore-hole wall is dissolved by the acid so that no damaging residue remains.

  16. Reactant ion chemistry for detection of TNT, RDX, and PETN using an ion mobility spectrometer

    SciTech Connect (OSTI)

    Klassen, S.E.; Rodacy, P.; Silva, R.

    1997-09-01

    This report describes the responses of three energetic materials (TNT, RDX, and PETN) to varying reactant ion chemistries and IMS cell temperatures. The following reactant ion chemistries were evaluated; air-dry; air-wet; methylene chloride-dry; methylene chloride-wet; methylene bromide-dry; nitrogen dioxide-wet; sulfur dioxide-wet. The temperature was varied between 160 - 220{degrees}C.

  17. Enforcement Letter, National Security Technologies, LLC | Department of

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

    Energy National Security Technologies, LLC Enforcement Letter, National Security Technologies, LLC October 6, 2015 Worker Safety and Health Enforcement Letter issued to National Security Technologies, LLC On October 6, 2015, the U.S. Department of Energy (DOE) Office of Enterprise Assessments' Office of Enforcement issued an Enforcement Letter (WEL-2015-04) to National Security Technologies, LLC, relating to a worker exposure to n-propyl bromide during exposure sampling that potentially

  18. Method for scavenging mercury

    DOE Patents [OSTI]

    Chang, Shih-ger; Liu, Shou-heng; Liu, Zhao-rong; Yan, Naiqiang

    2009-01-20

    Disclosed herein is a method for removing mercury from a gas stream comprising contacting the gas stream with a getter composition comprising bromine, bromochloride, sulphur bromide, sulphur dichloride or sulphur monochloride and mixtures thereof. In one preferred embodiment the getter composition is adsorbed onto a sorbent. The sorbent may be selected from the group consisting of flyash, limestone, lime, calcium sulphate, calcium sulfite, activated carbon, charcoal, silicate, alumina and mixtures thereof. Preferred is flyash, activated carbon and silica.

  19. Method for scavenging mercury

    DOE Patents [OSTI]

    Chang, Shih-Ger; Liu, Shou-Heng; Liu, Zhao-Rong; Yan, Naiqiang

    2011-08-30

    Disclosed herein is a method for removing mercury from a gas stream comprising contacting the gas stream with a getter composition comprising bromine, bromochloride, sulphur bromide, sulphur dichloride or sulphur monochloride and mixtures thereof. In one preferred embodiment the getter composition is adsorbed onto a sorbent. The sorbent may be selected from the group consisting of flyash, limestone, lime, calcium sulphate, calcium sulfite, activated carbon, charcoal, silicate, alumina and mixtures thereof. Preferred is flyash, activated carbon and silica.

  20. Method for scavenging mercury

    DOE Patents [OSTI]

    Chang, Shih-ger; Liu, Shou-heng; Liu, Zhao-rong; Yan, Naiqiang

    2010-07-13

    Disclosed herein is a method for removing mercury from a gas stream comprising contacting the gas stream with a getter composition comprising bromine, bromochloride, sulphur bromide, sulphur dichloride or sulphur monochloride and mixtures thereof. In one preferred embodiment the getter composition is adsorbed onto a sorbent. The sorbent may be selected from the group consisting flyash, limestone, lime, calcium sulphate, calcium sulfite, activated carbon, charcoal, silicate, alumina and mixtures thereof. Preferred is flyash, activated carbon and silica.

  1. Gulf Coast's Texas City Sees Easy Energy Savings | Department of Energy

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

    Applications, April 2005 | Department of Energy objective of this paper is to summarize the development status of air-cooled lithium bromide (LiBr)-water absorption chillers to guide future efforts to develop chillers for combined heat and power (CHP) applications in light-commercial buildings. The key technical barrier to air-cooled operation is the increased tendency for LiBr solutions to crystallize in the absorber when heat-rejection temperatures rise. PDF icon

  2. Inherent structure of a molten salt

    SciTech Connect (OSTI)

    La Violette, Randall A.; Budzien, Joanne L.; Stillinger, Frank H.

    2000-05-08

    We calculated the inherent structure of a model melt of zinc (II) bromide over a wide range of densities. Stable, metastable, and unstable branches were obtained for the zero temperature pressure-volume isotherm of the inherent structure. The pressure-volume isotherm, the void distribution, and the structure factor were used to identify the spinodal, independent of any model equation of state. (c) 2000 American Institute of Physics.

  3. Air conditioning apparatus

    SciTech Connect (OSTI)

    Ouchi, Y.; Otoshi, Sh.

    1985-04-09

    The air conditioning apparatus according to the invention comprises an absorption type heat pump comprising a system including an absorber, a regenerator, a condenser and an evaporator. A mixture of lithium bromide and zinc chloride is used as an absorbent which is dissolved to form an absorbent solution into a mixed solvent having a ratio by weight of methanol to water, the ratio falling in a range between 0.1 and 0.3. Said solution is circulated through the system.

  4. Identification and characterization of conservative organic tracers for use as hydrologic tracers for the Yucca Mountain site characterization study. Progress report, October 1, 1994--December 31, 1994

    SciTech Connect (OSTI)

    Stetzenbach, K.; Farnham, I.

    1994-12-31

    The bromide anion has been used extensively as a tracer for mapping the flow of groundwater. It has proven to be both a safe and reliable groundwater tracer. The goal in this study is to find several tracing compounds with characteristics similar to the bromide anion to be used in multiple well tracing tests. Four groups of fluorinated organic acids were selected as candidates for groundwater tracers. These groups include fluorinated benzoic acids (FBA), fluorinated salicylic acids (FSA), fluorinated toluic acids (FTA), and fluorinated cinnamic acids (FCA). These compounds have been shown to move readily with the flow of water and do not adsorb to soil. They are also non-toxic. In this study, the retention of the fluorinated organic acids on to a soil column is compared to that of the bromide ion. The time required for the elution of each analyte from the soil column is measured using a UV-Vis detector. The soils consist of the light, medium, and dark tuffs used in the batch study. The work performed during this quarter consists of the continuation of the batch studies for the fluorinated benzoic acids and column studies for several potential tracer compounds.

  5. Nickel Complexes of a Binucleating Ligand Derived from an SCS Pincer

    SciTech Connect (OSTI)

    Peterson, Sonja M.; Helm, Monte L.; Appel, Aaron M.

    2015-01-01

    A binucleating ligand has been prepared that contains an SCS pincer and three oxygen donor ligands in a partial crown ether loop. To enable metalation with Ni0, a bromoarene precursor was used and resulted in the formation of a nickel-bromide complex in the SCS pincer. Reaction of the nickel complex with a lithium salt yielded a heterobimetallic complex with bromide bridging the two metal centers. The solid-state structures were determined for this heterobimetallic complex and the nickel-bromide precursor, and the two complexes were characterized electrochemically to determine the influence of coordinating the second metal. This research was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. MLH was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

  6. Calix[4]pyrrole: A New Ion-Pair Receptor As Demonstrated by Liquid-Liquid Extraction

    SciTech Connect (OSTI)

    Wintergerst, Mr. Matthieu; Levitskaia, Tatiana G.; Moyer, Bruce A; Sessler, Jonathan L.; Delmau, Laetitia Helene

    2008-01-01

    Solvent extraction studies provide confirming evidence that meso-octamethylcalix[4]pyrrole acts as an ion-pair receptor for cesium chloride and cesium bromide in nitrobenzene solution. The stoichiometry of the interaction under extraction conditions from water to nitrobenzene was determined from plots of the cesium distribution ratios vs. cesium salt and receptor concentration, indicating the formation of an ion-paired 1:1:1 cesium:calix[4]pyrrole:halide complex. The extraction results were modeled to evaluate the equilibria inherent to the solvent extraction system, either with chloride or bromide. The binding energy between the halide anion and the calix[4]pyrrole was found to be about 7 kJ/mol larger for cesium chloride than for the cesium bromide. The ion-pairing free energies between the calix[4]pyrrole-halide complex and the cesium cation are nearly the same within experimental uncertainty for either halide, consistent with a structural model in which the Cs+ cation resides in the calix bowl. These results are unexpected since nitrobenzene is a very polar solvent that generally leads to dissociated complexes in the organic phase when used as a diluent in extraction studies of univalent ions. Control studies involving nitrate revealed no evidence of ion-pairing for CsNO3 under conditions identical to those where it is observed for CsCl and CsBr.

  7. Calix[4]pyrrole: A New Ion-Pair Receptor As Demonstrated by Liquid-Liquid Extraction

    SciTech Connect (OSTI)

    Wintergerst, Mr. Matthieu; Levitskaia, Tatiana G.; Moyer, Bruce A; Sessler, Jonathan L.; Delmau, Laetitia Helene

    2008-01-01

    Solvent-extraction studies provide confirming evidence that meso-octamethylcalix[4]pyrrole acts as an ion-pair receptor for cesium chloride and cesium bromide in nitrobenzene solution. The stoichiometry of the interaction under extraction conditions from water to nitrobenzene was determined from plots of the cesium distribution ratios vs cesium salt and receptor concentration, indicating the formation of an ionpaired 1:1:1 cesium:calix[4]pyrrole:halide complex. The extraction results were modeled to evaluate the equilibria inherent to the solvent-extraction system, with either chloride or bromide. The binding energy between the halide anion and the calix[4]pyrrole was found to be about 7 kJ/mol larger for cesium chloride than for the cesium bromide. The ion-pairing free energies between the calix[4]pyrrole-halide complex and the cesium cation are nearly the same within experimental uncertainty for either halide, consistent with a structural model in which the Cs+ cation resides in the calix bowl. These results are unexpected since nitrobenzene is a polar solvent that generally leads to dissociated complexes in the organic phase when used as a diluent in extraction studies of univalent ions. Control studies involving nitrate revealed no evidence of ion pairing for CsNO3 under conditions identical to those where it is observed for CsCl and CsBr.

  8. Humectant use in the cathodic protection of reinforced concrete

    SciTech Connect (OSTI)

    Holcomb, Gordon R.; Covino, Bernard S., Jr.; Russell, James H.; Bullard, Sophie J.; Cramer, Stephen D.; Collins, W.K.; Bennett, J.E.; Laylor, H.M.

    2000-11-01

    Use of humectants to improve the thermal-sprayed zinc anode performance during the cathodic protection (CP) of reinforced concrete was examined. A humectant is a hygroscopic material. It is applied onto the surface of the zinc anode to keep the concrete-anode interface moist and a good conductor. The thermodynamics of humectants are discussed. Laboratory results are presented on the effects of using lithium bromide (LiBr) and lithium nitrate (LiNO{sub 3}) as humectants in galvanic cathodic protection (GCP) and impressed current cathodic protection (ICCP) systems, in high and low relative humidities, and on new and previously electrochemically aged CP systems. LiNO{sub 3} and LiBr promoted more effective CP performance. Both improved the performance of aged slabs, suggesting that application of humectants onto existing CP systems would be of benefit. Microscopy showed that humectant-treated slabs develop the same cement-reaction zone, zinc anode structures as untreated slabs. Microscopy of LiBr-treated slabs revealed that the highest concentration of bromide was in the reaction zone. In GCP tests, LiBr was more effective than LiNO{sub 3}. In accelerated ICCP tests, LiNO{sub 3} was more effective than LiBr. It was surmised that bromide could be oxidized in the high-voltage accelerated ICCP tests. At the lower impressed currents of most installed ICCP systems, LiBr may perform as well as or better than LiNO{sub 3}.

  9. Technique for thermodynamic crystallization temperature of brine fluids

    SciTech Connect (OSTI)

    Clark, D.E.; Hubbard, J.T.

    1983-03-01

    The application of high density solids free brine fluids has proven to be technically and economically successful in hydrocarbon completion and workover operations. The use of inorganic salts such as calcium chloride, calcium bromide, zinc bromide, and sodium bromide has contributed to the development of complex salt systems. As the density and complexity of these systems becomes more detailed, the requirement for proper fluid design becomes increasingly important. When a brine solution is cooled sufficiently, a temperature is reached where the solution will be saturated. A further decrease in temperature will result in the precipitation of salt from the solution. The temperature at which this transpires, provided no super-cooling occurs, is the crystallization point of the solution. A correctly formulated solids free brine should have the optimum crystallization point for the temperature conditions it will encounter. A recently developed semiautomatic procedure constructs a cooling curve plot of each brine tested. This cooling curve plot allows the determination of the super-cooling potential, the Thermodynamic Crystallization Temperature, and the Last Crystal To Dissolve Temperature. The device provides a permanent record of the cooling curve with repeatable accuracy, which assists in the development of error free brine formulation tables, brine density, and/or crystallization point adjustments, and brine analysis.

  10. Effect of sulfur isotopic composition of zinc and lead sulfides on the E. M. F. of electrochemical cells

    SciTech Connect (OSTI)

    Lusk, J.; Krouse, H.R.; Batts, B.D.

    1988-03-01

    A new effect is reported in which unexpectedly large voltages are produced by electrochemical cells containing sulfides at natural isotopic abundance levels. Room temperature experiments were undertaken to determine whether electrochemical cells employing silver bromide and silver beta alumina as solid electrolytes would be sufficiently sensitive to detect small variations in sulfur isotopic composition for zinc and lead sulfides. Voltages obtained for silver bromide cells tended to increase progressively over at least 20 days, and increased in a regular fashion with increasing differences in isotopic composition between charges. Voltages exceeding 150 mV were obtained for /sup delta/S/sup 3,4/ differences up to 85 per mil for zinc sulfide, but reached only about 20 mV for lead sulfide. Silver beta alumina cells with opposing zinc and lead sulfide charges yielded larger voltages and E.M.F. minimum corresponding to a +8(/plus minus/2) per mil difference. This value shows reasonable agreement with interpolated 20/degrees/C equilibrium values of between +7.5 to +9.8 obtained from the literature. Matured silver bromide cells with opposed zinc and lead sulfide charges behaved similarly but yielded lower voltages. Silver concentration cells of the opposed type are thus able to detect isotopic equilibrium and this will permit calibration of sulfur isotope thermometers down to unexpectedly low temperatures.

  11. Spatiotemporal temperature and density characterization of high-power

    Office of Scientific and Technical Information (OSTI)

    atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces (Journal Article) | SciTech Connect Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces Citation Details In-Document Search Title: Spatiotemporal temperature and density characterization of high-power atmospheric

  12. Dye system for dye laser applications

    DOE Patents [OSTI]

    Hammond, Peter R.

    1991-01-01

    A dye of the DCM family, [2-methyl-6-[2-(1,2,3,4-tetrahydro-1-methyl-6-quinolinyl)ethenyl]-4H-pyran -4-ylidene]-propanedinitrile, dissolved in 2-phenoxyethanol, is non-mutagenic, stable and efficient, particularly in a pumped continuous wave laser system.

  13. Nonaqueous polypyrrole colloids

    DOE Patents [OSTI]

    Armes, Steven P. (Los Alamos, NM); Aldissi, Mahmoud (Santa Fe, NM)

    1991-01-01

    Processable conductive polymers including an oxidized, polymerized aromatic heterocyclic monomer, e.g., pyrrole, an stabilizing effective amount of a poly(vinyl acetate) and dopant anions, and a process of preparing said processable conductive polymers directly in a nonaqueous medium such as methyl acetate, methyl formate, ethyl formate, and propyl formate are disclosed.

  14. Henry's law constants for paint solvents and their implications on volatile organic compound emissions from automotive painting

    SciTech Connect (OSTI)

    Kim, B.R.; Kalis, E.M.; DeWulf, T.; Andrews, K.M.

    2000-02-01

    This paper describes experimental results of equilibrium partitioning of several significant paint solvents and formaldehyde between air and water to quantify the potential for capturing and retaining the constituents in spraybooth scrubber water during automotive painting. The compounds studied are toluene, n-butanol, methyl ethyl ketone methyl propyl ketone, methyl isobutyl ketone, methyl amyl ketone, butyl cellosolve, butyl cellosolve acetate, butyl carbitol, and n-methyl-2-pyrrolidinone. A set of field data collected at a Ford Motor Company assembly plant was also analyzed to determine whether data were consistent with the equilibrium phenomenon. The primary findings include: (a) There were more than six orders of magnitude difference in the Henry's law constants among the solvents studied. A solvent with a smaller constant is less easily stripped from water. The Henry's law constants decrease in the following order: toluene and xylenes > methyl ethyl ketone > n-butanol > butyl cellosolve acetate > butyl cellosolve > formaldehyde > butyl carbitol > n-methyl-2-pyrrolidinone. (b) Field data showed accumulation of n-methyl-2-pyrrolidinone and stable concentrations of butyl carbitol, butyl cellosolve, and n-butanol in the paint-sludge pit water during a 2-month period. Stable concentrations indicate a continuous, balanced capture and stripping of the solvents. Data were consistent with measured Henry's law constants. (c) The low Henry's law constant for formaldehyde is the result of the fact that it is hydrated when dissolved in water.

  15. Biofuel and chemical production by recombinant microorganisms via fermentation of proteinaceous biomass

    DOE Patents [OSTI]

    Liao, James C.; Cho, Kwang Myung; Yan, Yajun; Huo, Yixin

    2016-03-15

    Provided herein are metabolically modified microorganisms characterized by having an increased keto-acid flux when compared with the wild-type organism and comprising at least one polynucleotide encoding an enzyme that when expressed results in the production of a greater quantity of a chemical product when compared with the wild-type organism. The recombinant microorganisms are useful for producing a large number of chemical compositions from various nitrogen containing biomass compositions and other carbon sources. More specifically, provided herein are methods of producing alcohols, acetaldehyde, acetate, isobutyraldehyde, isobutyric acid, n-butyraldehyde, n-butyric acid, 2-methyl-1-butyraldehyde, 2-methyl-1-butyric acid, 3-methyl-1-butyraldehyde, 3-methyl-1-butyric acid, ammonia, ammonium, amino acids, 2,3-butanediol, 1,4-butanediol, 2-methyl-1,4-butanediol, 2-methyl-1,4-butanediamine, isobutene, itaconate, acetoin, acetone, isobutene, 1,5-diaminopentane, L-lactic acid, D-lactic acid, shikimic acid, mevalonate, polyhydroxybutyrate (PHB), isoprenoids, fatty acids, homoalanine, 4-aminobutyric acid (GABA), succinic acid, malic acid, citric acid, adipic acid, p-hydroxy-cinnamic acid, tetrahydrofuran, 3-methyl-tetrahydrofuran, gamma-butyrolactone, pyrrolidinone, n-methylpyrrolidone, aspartic acid, lysine, cadeverine, 2-ketoadipic acid, and/or S-adenosyl-methionine (SAM) from a suitable nitrogen rich biomass.

  16. The liquid surface of chiral ionic liquids as seen from molecular dynamics simulations combined with intrinsic analysis

    SciTech Connect (OSTI)

    Lísal, Martin

    2013-12-07

    We present molecular-level insight into the liquid/gas interface of two chiral room-temperature ionic liquids (RTILs) derived from 1-n-butyl-3-methylimidazolium bromide ([bmim][Br]); namely, (R)-1-butyl-3-(3-hydroxy-2-methylpropyl)imidazolium bromide (hydroxypropyl) and 1-butyl-3-[(1R)-nopyl]imidazolium bromide (nopyl). We use our currently developed force field which was validated against the experimental bulk density, heat of vaporization, and surface tension of [bmim][Br]. The force field for the RTILs adopts the Chemistry at Harvard Molecular Mechanics (CHARMM) parameters for the intramolecular and repulsion-dispersion interactions along with the reduced partial atomic charges based on ab initio calculations. The net charges of the ions are around ±0.8e, which mimic the anion to cation charge transfer and many-body effects. Molecular dynamics simulations in the slab geometry combined with the intrinsic interface analysis are employed to provide a detailed description of the RTIL/gas interface in terms of the structural and dynamic properties of the interfacial, sub-interfacial, and central layers at a temperature of 300 K. The focus is on the comparison of the liquid/gas interface for the chiral RTILs with the interface for parent [bmim][Br]. The structure of the interface is elucidated by evaluating the surface roughness, intrinsic atomic density profiles, and orientation ordering of the cations. The dynamics of the ions at the interfacial region is characterized by computing the survival probability, and normal and lateral self-diffusion coefficients in the layers.

  17. Optical amplifier operating at 1.3 microns useful for telecommunications and based on dysprosium-doped metal chloride host materials

    DOE Patents [OSTI]

    Page, Ralph H.; Schaffers, Kathleen I.; Payne, Stephen A.; Krupke, William F.; Beach, Raymond J.

    1997-01-01

    Dysprosium-doped metal chloride materials offer laser properties advantageous for use as optical amplifiers in the 1.3 .mu.m telecommunications fiber optic network. The upper laser level is characterized by a millisecond lifetime, the host material possesses a moderately low refractive index, and the gain peak occurs near 1.31 .mu.m. Related halide materials, including bromides and iodides, are also useful. The Dy.sup.3+ -doped metal chlorides can be pumped with laser diodes and yield 1.3 .mu.m signal gain levels significantly beyond those currently available.

  18. Optical amplifier operating at 1.3 microns useful for telecommunications and based on dysprosium-doped metal chloride host materials

    DOE Patents [OSTI]

    Page, R.H.; Schaffers, K.I.; Payne, S.A.; Krupke, W.F.; Beach, R.J.

    1997-12-02

    Dysprosium-doped metal chloride materials offer laser properties advantageous for use as optical amplifiers in the 1.3 {micro}m telecommunications fiber optic network. The upper laser level is characterized by a millisecond lifetime, the host material possesses a moderately low refractive index, and the gain peak occurs near 1.31 {micro}m. Related halide materials, including bromides and iodides, are also useful. The Dy{sup 3+}-doped metal chlorides can be pumped with laser diodes and yield 1.3 {micro}m signal gain levels significantly beyond those currently available. 9 figs.

  19. Electrolyte additive for improved battery performance

    DOE Patents [OSTI]

    Bellows, Richard J. (Hampton, NJ); Kantner, Edward (E. Brunswick, NJ)

    1989-04-04

    In one embodiment of the present invention, there is provided an electrochemical cell having a metal bromine couple. The cell includes an electrode structure on which to deposit the metal of the couple and a counterelectrode at which to generate bromine. A microporous membrane separates the electrode and counterelectrode. Importantly, the aqueous electrolyte comprises an aqueous metal bromide solution containing a water soluble bromine complexing agent capable of forming a water immiscible complex with bromine and an additive capable of decreasing the wettability of the microporous separators employed in such cells by such water immiscible bromine complexes.

  20. 8th Annual Nebraska Wind and Solar Conference and Exhibition | Department

    Energy Savers [EERE]

    800,000 Jobs by 2012 800,000 Jobs by 2012 August 16, 2010 - 6:21pm Addthis Andy Oare Andy Oare Former New Media Strategist, Office of Public Affairs What does this mean for me? ZBB Energy is a clean energy manufacturing company specializing in the production of advanced zinc bromide flow batteries and intelligent power control platforms for renewable energy storage. It's also a prime example of how the Recovery Act is helping new clean energy industries bolster the manufacturing economies of

  1. Sol-gel process of fluoride and fluorobromide materials

    SciTech Connect (OSTI)

    Poncelet, O.; Guilment, J.; Paz-Pujalt, G.

    1996-12-31

    The alkoxides M(OR{sub x}){sub n} wherein M is an alkaline-earth or rare-earth and OR{sub X} is a fluoroalkoxo or bromoalkoxo group exhibit the properties to form pure fluoride materials by hydrolysis at room temperature. Using this property, the authors synthesized pure barium and europium fluoride and pure alkaline-earth bromide. The hydrolysis of a heteroleptic species, Ba(OCH{sub 2}CH{sub 2}Br)[OCH(CF{sub 3}){sub 2}] allowed pure and crystalline BaFBr materials to be obtained at room temperature.

  2. Preparation of DNA-containing extract for PCR amplification

    DOE Patents [OSTI]

    Dunbar, John M.; Kuske, Cheryl R.

    2006-07-11

    Environmental samples typically include impurities that interfere with PCR amplification and DNA quantitation. Samples of soil, river water, and aerosol were taken from the environment and added to an aqueous buffer (with or without detergent). Cells from the sample are lysed, releasing their DNA into the buffer. After removing insoluble cell components, the remaining soluble DNA-containing extract is treated with N-phenacylthiazolium bromide, which causes rapid precipitation of impurities. Centrifugation provides a supernatant that can be used or diluted for PCR amplification of DNA, or further purified. The method may provide a DNA-containing extract sufficiently pure for PCR amplification within 5–10 minutes.

  3. Very high efficacy electrodeless high intensity discharge lamps

    DOE Patents [OSTI]

    Johnson, P.D.

    1985-10-03

    An electrodeless arc lamp comprises an outer jacket hermetically sealing and thermally protecting an arc tube inside which has an upwardly convex bottom center section. The absence of chemically reactive electrode material makes it possible to use metal halides other than iodides. The tube contains chlorides, bromides or a mixture thereof of scandium and sodium in a nearly equimolar relationship in addition to mercury and an inert gas. Good color balance can be obtained at reduced reservoir temperature and with less power loss. Reduction in wall temperature makes it possible to attain longer lamp life.

  4. Very high efficacy electrodeless high intensity discharge lamps

    DOE Patents [OSTI]

    Johnson, Peter D.

    1987-01-01

    An electrodeless arc lamp comprises an outer jacket hermetically sealing and thermally protecting an arc tube inside which has an upwardly convex bottom center section. The absence of chemically reactive electrode material makes it possible to use metal halides other than iodides. The tube contains chlorides, bromides or a mixture thereof of scandium and sodium in a nearly equimolar relationship in addition to mercury and an inert gas. Good color balance can be obtained at reduced reservoir temperature and with less power loss. Reduction in wall temperature makes it possible to attain longer lamp life.

  5. Transient effects on the performance of a residential solar absorption chiller

    SciTech Connect (OSTI)

    Guertin, J.M.; Wood, B.D.

    1980-01-01

    The transient performance of a commercial residential 3 ton lithium-bromide/water absorption chiller is studied. Emphasis was placed on separating the chiller response from that of the entire test facility so that its transient response could solely be observed and quantified. It was found that the entire system time response and thermal capacitance has a major impact on performance degradation due to transient operation. Isolation of the absorption chiller from system effects showed time to steady state performance to be a linear function of steady state water supply temperatures. These findings summarized in computer algorithms were used to map the integrated performance of a 3 ton absorption chiller.

  6. Low-cost thin-film absorber/evaporator for an absorption chiller. Final report, May 1992-April 1993

    SciTech Connect (OSTI)

    Lowenstein, A.; Sibilia, M.

    1993-04-01

    The feasibility of making the absorber and evaporator of a small lithium-bromide absorption chiller from thin plastic films was studied. Tests were performed to measure (1) pressure limitations for a plastic thin-film heat exchanger, (2) flow pressure-drop characteristics, (3) air permeation rates across the plastic films, and (4) creep characteristics of the plastic films. Initial tests were performed on heat exchangers made of either low-density polyethylene (LDPE), high-density polyethylene (HDPE), or a LDPE/HDPE blend. While initial designs for the heat exchanger failed at internal pressures of only 5 to 6 psi, the final design could withstand pressures of 34 psi.

  7. Fluorinated Calixpyrroles: Anion-Binding Extractants that Reduce the Hofmeister Bias

    SciTech Connect (OSTI)

    Levitskaia, Tatiana G.; Marquez, Manuel; Sessler, Jonathan L.; Shriver, James A.; Vercouter, Thomas; Moyer, Bruce A.

    2003-04-30

    b-Fluorinated calix[4]pyrrole 1 and calix[5]pyrrole 2, strong, neutral anion-binding agents, were found to transport small anions effectively while overcoming the classical solvation-based Hofmeister anion bias selectivity. These two receptors showed an ability to extract smaller anions (bromide and chloride for 1 and nitrate and fluoride for 2) as effectively as iodide anion into nitrobenzene (NB). The present results also represent a rare example of liquid-liquid extraction of inorganic salts effected using an anion receptor in the absence of a cation co-extractant.

  8. Analysis of acid precipitation samples collected by state agencies sampling period: January-December 1992. Annual project report

    SciTech Connect (OSTI)

    Shepard, L.S.

    1995-03-01

    The report presents analytical data from the 30 acid precipitation collection sites in the State-Operated Network. Samples are collected weekly in plastic bag bucket liners and shipped in 500 mL polyethylene bottles to Global Geochemistry Corporation, the central laboratory for the network. The report contains maps showing the location of each site, plots of analytical data, tables of all field and analytical data, plots comparing field and laboratory pH and conductivity, and information on data quality. Samples are analyzed for pH, strong acid, conductivity, fluoride, chloride, nitrite, phosphate, bromide, nitrate, sulfate, ammonium, sodium, potassium, calcium, and magnesium.

  9. Spinorbit interaction mediated molecular dissociation

    SciTech Connect (OSTI)

    Kokkonen, E. Jnkl, K.; Kettunen, J. A.; Heinsmki, S.; Karpenko, A.; Huttula, M.; Lytynoja, T.; Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm

    2014-05-14

    The effect of the spinorbit interaction to photofragmentation is investigated in the mercury(II) bromide (HgBr{sub 2}) molecule. Changes in the fragmentation between the two spinorbit components of Hg 5d photoionization, as well as within the molecular-field-splitted levels of these components are observed. Dissociation subsequent to photoionization is studied with synchrotron radiation and photoelectron-photoion coincidence spectroscopy. The experimental results are accompanied by relativistic ab initio analysis of the photoelectron spectrum.

  10. A x-ray radiography-densitometry technique for the quantitative determination of metal deposit profiles

    SciTech Connect (OSTI)

    Will, F.G.; Iacovangelo, C.D.

    1984-03-01

    The application of x-ray radiography in conjunction with high resolution optical densitometry for the quantitative determination of metal deposit profiles parallel and perpendicular to the substrate surface is described. The principles of the technique and the range of its applicability are discussed. The technique is applied to the study of zinc deposition on highly porous carbon foams from circulating aqueous zinc bromide solutions. The effect of substrate pore size on the zinc distribution is explored. Zinc is found to deposit predominantly on the porous substrate/electrolyte and substrate/current collector interfaces. Smaller pore size favors smoother and more uniform deposits throughout the substrate.

  11. Zinc electrode morphology in acid electrolytes. Annual report, March 15, 1982-March 15, 1983

    SciTech Connect (OSTI)

    McBreen, J.; Gannon, E.

    1983-07-01

    The zinc electrode is common to both zinc/chlorine and zinc/bromine flow batteries. Although considerable progress has been made in engineering these batteries, there are still problems with the zinc electrode. The objective of this work is to elucidate the mechanism of zinc deposition in acid electrolytes and to devise methods to control zinc electrode morphology. In this subcontract, work focused on obtaining baseline data in ultra pure zinc chloride and zinc bromide electrolytes. Emphasis was on the initial stages of electrocrystallization. In addition, the effect of modified charging methods, organic surfactants, inorganic additives and substrates was investigated.

  12. Porous and porous-nonporous composites for battery electrodes

    SciTech Connect (OSTI)

    Herscovici, C.

    1990-04-24

    This patent describes a zinc-bromide electrochemical cell. It comprises: a cathode element comprising a pressure-molded porous composite comprising electrically conductive particulate carbon selected from the group consisting of carbon black, graphite and mixtures thereof having a particle size distribution of 0 to 45 {mu}m and a thermoplastic resin, the carbon and the resin being in a weight ratio from about 1:5 to 1:1; the composite characterized by 80--95% porosity by volume and a pore size diameter distribution from about 5 microns to about 200 microns.

  13. Chemically modified thermal-spray zinc anodes for galvanic cathodic protection

    SciTech Connect (OSTI)

    Covino, B.S. Jr.; Bullard, S.J.; Holcomb, G.R.; Russell, J.H.; Cramer, S.D.; Bennett, J.E.; Laylor, H.M.

    1999-12-01

    Humectants, substances that promote the retention of moisture, were applied to new and previously aged thermal-sprayed Zn anodes to improve the performance of galvanic cathodic protection systems. Anodes on steel-reinforced concrete were treated with aqueous solutions of the humectants lithium nitrate (LiNO{sub 3}) and lithium bromide (LiBr). LiBr was the most beneficial humectant, increasing the average galvanic current density of new thermal-sprayed Zn anodes by as much as a factor of six.

  14. Development of a promising filtration method for liquid clarification in nuclear facilities. [For TMI-2 water, reprocessing dissolver solutions, ZnBr/sub 2/ shielding solutions

    SciTech Connect (OSTI)

    Collins, E.D.; Knauer, J.B.; Byrd, L.A.; Ross, R.G.; Savage, H.C.

    1982-01-01

    Conclusions reached are that deep beds of diatomaceous earths are especially attractive for clarification of radioactive solutions, or slurries containing insoluble radioactive material, because the diatomaceous material provides a noncompressible medium that is retentive for a wide variety of particle sizes. Also, the diatomaceous material, because of its inorganic composition, is resistant to degradation by radiation from the retained particulate matter. Its silicious character is especially appropriate for conversion to vitrified or cement-type waste forms. This paper studied the use of diatomaceous earth to filter synthetic TMI-2 water, reprocessing dissolver solutions, and zinc bromide solutions (hot-cell shielding).

  15. Well completion and servicing fluid

    SciTech Connect (OSTI)

    Grimsley, R.L.

    1990-09-25

    This patent describes a well completion servicing fluid for controlling formation pressure during completion or servicing of a well. It comprises: an aqueous solution of calcium chloride, a solid weighing agent suspended in the solution and being selected from the group consisting of zinc, zinc oxide, and mixtures thereof; and a viscosifier dissolved in the solution in an amount effective to suspend the weighing agent. The fluid has a density of greater than 15 pounds per gallon and being substantially free of bromide ions and being substantially free of solid material which is not soluble in hydrochloric acid.

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

    SciTech Connect (OSTI)

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

    1990-01-25

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

  17. Solid-state polymerization of acrylamide and its derivatives complexed with some Lewis acids. II. Radiation-induced in-source polymerization

    SciTech Connect (OSTI)

    Zurakowska-Orszagh, J.; Mirowski, K.; Chajewski, A.

    1982-07-01

    Radiation-induced solid-state polymerizations of complexes of N-tert-butylacrylamide, N-tert-amylacrylamide, and N-tert-hexylacrylamide with zinc chloride and zinc bromide have been studied. An accelerating effect of temperature and an inhibiting effect of oxygen on the polymerization process were observed. The activation energies have been established. The influence of monomer structure as well as the halide used on the polymerization rate have been discussed and some regularities have been pointed out. The polymers obtained show good solubilities in common solvents, which proves that they are not crosslinked.

  18. Heavy liquid beneficiation developed for Alabama tar sands

    SciTech Connect (OSTI)

    Not Available

    1986-12-01

    The tar sand deposits in the State of Alabama contain about 1.8 billion barrels of measured and more than 4 billion barrels of speculative in-place bitumen. A comprehensive research program is in progress for the separation of bitumen from these deposits. In general, Alabama tar sands are oil wetted, low grade and highly viscous in nature. In view of these facts, a beneficiation strategy has been developed to recover bitumen enriched concentrate which can be used as a feed material for further processing. Heavy liquid separation tests and results are discussed. A 77% zinc bromide solution, specific gravity of 2.4, was used for the tests. 2 figures.

  19. An algebraic model for a zinc/bromine flow cell

    SciTech Connect (OSTI)

    Simpson, G.D.; White, R.E. . Dept. of Chemical Engineering)

    1989-08-01

    An algebraic model for a parallel plate, zinc/bromine flow cell is presented and used to predict various performance quantities, which are compared to those predicted by using previously published differential equation models. The results presented compare well with previous work. The model is based on the concept of using well-mixed zones and linear concentration and potential profiles for the diffusion layers and the separator. The Butler-Volmer equation is used for the electro chemical reactions, and the homogeneous reaction between bromine and bromide is included.

  20. Rare earth gas laser

    DOE Patents [OSTI]

    Krupke, W.F.

    1975-10-31

    A high energy gas laser with light output in the infrared or visible region of the spectrum is described. Laser action is obtained by generating vapors of rare earth halides, particularly neodymium iodide or, to a lesser extent, neodymium bromide, and disposing the rare earth vapor medium in a resonant cavity at elevated temperatures; e.g., approximately 1200/sup 0/ to 1400/sup 0/K. A particularly preferred gaseous medium is one involving a complex of aluminum chloride and neodymium chloride, which exhibits tremendously enhanced vapor pressure compared to the rare earth halides per se, and provides comparable increases in stored energy densities.

  1. Preparation of DNA-containing extract for PCR amplification

    DOE Patents [OSTI]

    Dunbar, John M.; Kuske, Cheryl R.

    2006-07-11

    Environmental samples typically include impurities that interfere with PCR amplification and DNA quantitation. Samples of soil, river water, and aerosol were taken from the environment and added to an aqueous buffer (with or without detergent). Cells from the sample are lysed, releasing their DNA into the buffer. After removing insoluble cell components, the remaining soluble DNA-containing extract is treated with N-phenacylthiazolium bromide, which causes rapid precipitation of impurities. Centrifugation provides a supernatant that can be used or diluted for PCR amplification of DNA, or further purified. The method may provide a DNA-containing extract sufficiently pure for PCR amplification within 510 minutes.

  2. 800,000 Jobs by 2012 | Department of Energy

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

    800,000 Jobs by 2012 800,000 Jobs by 2012 August 16, 2010 - 6:21pm Addthis Andy Oare Andy Oare Former New Media Strategist, Office of Public Affairs What does this mean for me? ZBB Energy is a clean energy manufacturing company specializing in the production of advanced zinc bromide flow batteries and intelligent power control platforms for renewable energy storage. It's also a prime example of how the Recovery Act is helping new clean energy industries bolster the manufacturing economies of

  3. Stanford Synchrotron Radiation Lightsource

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

    as a dissociative anesthetic acting as a noncompetitive antagonist on the N-methyl-D-aspartate (NMDA) receptor, it is also a potent inhibitor of neuronal nAChRs, and the sites of...

  4. Molecular Design of Near-IR Harvesting Unsymmetrical Squaraine Dyes

    SciTech Connect (OSTI)

    Kim, Sanghoon; Mor, Gopal K.; Paulose, Maggie; Varghese, Oomman K.; Baik, Chul; Grimes, Craig A.

    2010-08-17

    The functionalized unsymmetrical benzothiazole squaraine organic sensitizers 5-carboxy-2-({3-[(3-hexylbenzothiazol-2(3H)-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene}methyl)-1-hexyl-3,3-dimethyl-3H-indolium (hereafter named as SK-11) and 5-carboxy-2-({3-[(3-hexyl-5-methoxybenzothiazol-2(3H)-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene}methyl)-1-hexyl-3,3-dimethyl-3H-indolium (coded as SK-12) are designed and developed to observe an intense and wider absorption band in the red/NIR wavelength region. DFT/TDDFT calculations have been performed on the two unsymmetrical squaraine sensitizers to gain insight into their electronic and optical properties. The utility of these dyes in solid state dye sensitized solar cells (SS-DSSCs) is demonstrated.

  5. APPENDXD.CHP:Corel VENTURA

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    Report The Form EIA-819, "Monthly Oxygenate Report" provides production data for fuel ethanol and methyl tertiary butyl ether (MTBE). End-of-month stock data held at ethanol...

  6. This Week In Petroleum Printer-Friendly Version

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    2, 2009 (Next Release on April 29, 2009) Accounting for Biodiesel Methyl Esters? No, it is not the name of the lead in a John Waters film, or of some gun-toting moll from 1940s...

  7. Compositions of alkyl 4-[o-(substituted amino)phenyl]-3-thioallophanates and methods of use

    DOE Patents [OSTI]

    Adams, Charles De Witt

    1977-03-01

    Various alkyl 4-[o-(substituted amino)phenyl]-3-thioallophanates are useful as fungicides and mite ovicides. An exemplary specie is methyl 4-(o-butyramidophenyl)-3-thioallophanate.

  8. How the Membrane Protein AmtB Transports Ammonia

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

    were grown in the absence of any ammonium derivative and in the presence of ammonium sulfate or methyl ammonium sulfate. A stereo view of the monomeric ammonia channel viewed...

  9. Monolignol 4-O-methyltransferases and uses thereof

    DOE Patents [OSTI]

    Liu, Chang-Jun; Bhuiya, Mohammad-Wadud; Zhang, Kewei

    2014-11-18

    Modified (iso)eugenol 4-O-methyltransferase enzymes having novel capacity for methylation of monolignols and reduction of lignin polymerization in plant cell wall are disclosed. Sequences encoding the modified enzymes are disclosed.

  10. Top Value-Added Chemicals from Biomass - Volume II„Results of...

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

    ... Laboratory RVP Reid Vapor Pressure TAME methyl tertiary-amyl ether Tg glass transition temperature WGS water gas shift yr ... An approach that only considers process heat would be ...

  11. UCRL--53232

    Office of Scientific and Technical Information (OSTI)

    ... received f a r less scrutiny than t h e effects caused by t h e ingestion of foods (e+, fish and seed grains) contaminated with t h e methylated form of mercury. 63764 ...

  12. Preparations for Meeting New York and Connecticut MTBE Bans

    Reports and Publications (EIA)

    2003-01-01

    In response to a Congressional request, the Energy Information Administration examined the progress being made to meet the bans on the use of methyl tertiary butyl ether (MTBE) being implemented in New York and Connecticut at the end of 2003.

  13. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    9.0.2. To examine how the molecules were bonded, the team first created a gaseous molecular beam of methylated uracil monomers and dimers, then ionized them with vacuum...

  14. Process for the production of .sup.18 F-2-deoxy-2-fluoro-D-glucose

    DOE Patents [OSTI]

    Elmaleh, David R.; Levy, Shlomo; Shiue, Chyng-Yann; Wolf, Alfred P.

    1986-01-01

    Process for the production of 2-deoxy-2-fluoro-D-glucose and the corresponding .sup.18 F-compound in which methyl 4,6-O-benzylidine-3-O-methyl-2-O-trifluoromethanesulfonyl-.beta.-D-mannopy ranoside is reacted with a triflating reagent, the resulting compound reacted with CsHF.sub.2, RbF or the corresponding .sup.18 F-compounds, and thereafter the alkyl groups removed by hydrolysis.

  15. Alternative Fuels Data Center

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    Ethanol and Methanol Tax Ethyl alcohol and methyl alcohol motor fuels are taxed at a rate of $0.14 per gallon when used as a motor fuel. Ethyl alcohol is defined as a motor fuel that is typically derived from agricultural products that have been denatured. Methyl alcohol is a motor fuel that is most commonly derived from wood products. (Reference South Dakota Statutes 10-47B-3 and 10-47B-4

  16. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

    SciTech Connect (OSTI)

    Herbinet, O; Pitz, W J; Westbrook, C K

    2007-09-17

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO2 production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.

  17. Physicochemical properties and toxicities of hydrophobicpiperidinium and pyrrolidinium ionic liquids

    SciTech Connect (OSTI)

    Salminen, Justin; Papaiconomou, Nicolas; Kumar, R. Anand; Lee,Jong-Min; Kerr, John; Newman, John; Prausnitz, John M.

    2007-06-25

    Some properties are reported for hydrophobic ionic liquids (IL) containing 1-methyl-1-propyl pyrrolidinium [MPPyrro]{sup +}, 1-methyl-1-butyl pyrrolidinium [MBPyrro]{sup +}, 1-methyl-1-propyl piperidinium [MPPip]{sup +}, 1-methyl-1-butyl piperidinium [MBPip]{sup +}, 1-methyl-1-octylpyrrolidinium [MOPyrro]{sup +} and 1-methyl-1-octylpiperidinium [MOPip]{sup +} cations. These liquids provide new alternatives to pyridinium and imidazolium ILs. High thermal stability of an ionic liquid increases safety in applications like rechargeable lithium-ion batteries and other electrochemical devices. Thermal properties, ionic conductivities, viscosities, and mutual solubilities with water are reported. In addition, toxicities of selected ionic liquids have been measured using a human cancer cell-line. The ILs studied here are sparingly soluble in water but hygroscopic. We show some structure-property relationships that may help to design green solvents for specific applications. While ionic liquids are claimed to be environmentally-benign solvents, as yet few data have been published to support these claims.

  18. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

    SciTech Connect (OSTI)

    Herbinet, O; Pitz, W J; Westbrook, C K

    2007-09-20

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO{sub 2} production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.

  19. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

    SciTech Connect (OSTI)

    Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K.

    2008-08-15

    A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran and co-workers for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet-stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO{sub 2} production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels. (author)

  20. Final Technical Report [Development of Catalytic Alkylation and Fluoroalkylation Methods

    SciTech Connect (OSTI)

    Vicic, David A.

    2014-05-01

    In the early stages of this DOE-funded research project, we sought to prepare and study a well-defined nickel-alkyl complex containing tridentate nitrogen donor ligands. We found that reaction of (TMEDA)NiMe2 (1) with terpyridine ligand cleanly led to the formation of (terpyridyl)NiMe (2), which we also determined to be an active alkylation catalyst. The thermal stability of 2 was unlike that seen for any of the active pybox ligands, and enabled a number of key studies on alkyl transfer reactions to be performed, providing new insights into the mechanism of nickel-mediated alkyl-alkyl cross-coupling reactions. In addition to the mechanistic studies, we showed that the terpyridyl nickel compounds can catalytically cross-couple alkyl iodides in yields up to 98% and bromides in yields up to 46 %. The yields for the bromides can be increased up to 67 % when the new palladium catalyst [(tpy’)Pd-Ph]I is used. The best route to the targeted [(tpy)NiBr] (1) was found to involve the comproportionation reaction of [(dme)NiBr{sub 2}] and [Ni(COD){sub 2}] in the presence of two equivalents of terpyridine. This reaction was driven to high yields of product formation (72 % isolated) by the precipitation of 1 from THF solvent.

  1. Simulating a 4-effect absorption chiller

    SciTech Connect (OSTI)

    Grossman, G.; Zaltash, A.; Adcock, P.W.; DeVault, R.C.

    1995-06-01

    Absorption chillers are heat-operated refrigeration machines that operate on one of the earliest known principles of refrigeration. Current absorption chillers typically use either steam or a gas-fired burner as the energy source. All current gas-fired absorption cooling systems are based on the well known single-effect or double-effect cycles. To further improve utilization of the high temperature heat available from natural gas, a variety of triple-effect cycles have been proposed and are being developed that are capable of substantial performance improvement over equivalent double-effect cycles. This article describes a study that investigated the possibility of even further improving utilization of the high temperature heat available from natural gas combustion. During the study, performance simulation was conducted for a 4-effect lithium bromide/water cycle. From an environmental perspective, absorption chillers provide several benefits. They use absorption pairs (such as lithium bromide/water) as the working fluids, rather than chlorofluorocarbons or hydrochlorofluorocarbons, which contribute to ozone depletion and global warming.

  2. Cycle simulation of the low-temperature triple-effect absorption chiller with vapor compression unit

    SciTech Connect (OSTI)

    Kim, J.S.; Lee, H.

    1999-07-01

    The construction of a triple-effect absorption chiller machine using the lithium bromide-water solution as a working fluid is strongly limited by corrosion problems caused by the high generator temperature. In this work, three new cycles having the additional vapor compression units were suggested in order to lower the generator temperature of a triple-effect absorption chiller. Each new cycle has one compressor located at the different position which was used to elevate the pressure of the refrigerant vapor. Computer simulations were carried out in order to examine both the basic triple-effect cycle and three new cycles. All types of triple-effect absorption chiller cycles were found to be able to lower the temperature of high-temperature generator to the more favorable operation range. The COPs of three cycles calculated by considering the additional compressor works showed a small level of decrease or increase compared with that of the basic triple-effect cycle. Consequently, a low-temperature triple-effect absorption chiller can be possibly constructed by adapting one of three new cycles. A great advantage of these new cycles over the basic one is that the conventionally used lithium bromide-water solution can be successfully used as a working fluid without the danger of corrosion.

  3. Enhanced heat transfer tubes for film absorbers of absorption chiller/heater

    SciTech Connect (OSTI)

    Sasaki, Naoe; Nosetani, Tadashi; Furukawa, Masahiro; Kaneko, Toshiyuki

    1995-12-31

    Absorption chiller/heaters using non-CFC refrigerants are attracting attention as environmentally friendly energy systems. As the refrigerant/absorbent pair, the water/lithium bromide aqueous solution pair is preferably used for most absorption chiller/heaters in Japan. Absorption chiller/heaters, mainly used as water chillers and air-conditioners, are commercially available at least for unit cooling capacities above 60 kW. In absorption chiller/heaters, the absorber must be made compact, because the absorber has the largest heat transfer area of the four primary heat exchangers in the system: the evaporator, absorber, regenerator and condenser. Although a great amount of information is available on the evaporator and condenser, the same type of information concerning the absorber is lacking. This paper introduces two kinds of double fluted tubes called Arm tubs and Floral tubes for film absorbers. Arm tubes are manufactured using a two-pass drawbench process, while Floral tubes are made using a single pass drawbench process. The experiments using a lithium bromide aqueous solution with the addition of 250 ppm n-octyl alcohol as the surfactant showed that Arm tubes and Floral tubes had about 40% higher heat transfer performance than plain tubes. Therefore, Floral tubes are expected to realize a high performance at low cost. Furthermore, the optimization of the number of grooves on the outside of the tubes is also described here.

  4. Field evidence for strong chemical separation of contaminants inthe Hanford Vadose Zone

    SciTech Connect (OSTI)

    Conrad, Mark E.; DePaolo, Donald J.; Maher, Katharine; Gee,Glendon W.; Ward, Anderson L.

    2007-04-10

    Water and chemical transport from a point source withinvadose zone sediments at Hanford were examined with a leak testconsisting of five 3800-liter aliquots of water released at 4.5 m depthevery week over a 4-week period. The third aliquot contained bromide, D2Oand 87Sr. Movement of the tracers was monitored for 9 months by measuringpore water compositions of samples from boreholes drilled 2-8 m from theinjection point. Graded sedimentary layers acting as natural capillarybarriers caused significant lateral spreading of the leak water. D2Oconcentrations>50 percent of the concentration in the tracer aliquotwere detected at 9-11 m depth. However, increased water contents, lowerd18O values, and geophysical monitoring of moisture changes at otherdepths signified high concentrations of leak fluids were added where D2Oconcentrations were<3 percent above background, suggesting limitedmixing between different aliquots of the leak fluids. Initially highbromide concentrations decreased more rapidly over time than D2O,suggesting enhanced transport of bromide due to anion exclusion. Nosignificant increase in 87Sr was detected in the sampled pore water,indicating strong retardation of Sr by the sediments. These resultshighlight some of the processes strongly affecting chemical transport inthe vadose zone and demonstrate the significant separation of contaminantplumes that can occur.

  5. Characterization of poly(vinyl chloride) aged in a bromine containing electrolyte

    SciTech Connect (OSTI)

    Arnold, C. Jr.; Leo, A.; Tarjani, M.

    1988-01-01

    Poly(vinyl chloride) (PVC) is being considered for use as a flow frame material in a developmental zinc/bromine battery. The choice of PVC was based on its low cost and the ease with which it can be molded into complex parts. The electrolyte used in this battery is a highly corrosive mixture of bromine, zinc bromide, zinc chloride, potassium bromide, potassium chloride and a quaternary amine salt. The quaternary salt serves to reduce the concentration of free bromine in the electrolyte by virtue of its complexing capability. It is well known that aqueous bromine is capable of oxidizing organic compounds. The purpose of the current study was to investigate the effect of a bromine electrolyte on two PVC formulations, PVC-1 and PVC-4. PVC-1 is the designation given to one of B.F. Goodrich's commercial formulations and is the present baseline material for the flow frame. PVC-4 is an experimental B.F. Goodrich formulation that was developed especially for battery applications. We sought answers to such questions as (1) does oxidation and/or bromination take place. (2) does bromine penetrate into the sample and, if so, how far. (3) how are the mechanical and morphological properties affected. and (4) are there differences in stability between PVC-1 and PVC-4. To accelerate the aging processes we aged the PVC samples at an elevated temperature in an electrolyte which did not contain any complexing agent. 5 refs., 6 figs.

  6. Humectant use in the cathodic protection of reinforced concrete

    SciTech Connect (OSTI)

    Holcomb, G.R.; Covino, B.S. Jr.; Russell, J.H.; Bullard, S.J.; Cramer, S.D.; Collins, W.K.; Bennett, J.E.; H.M. Laylor

    2000-03-01

    The use of humectants to improve the thermal-sprayed zinc anode performance during the cathodic protection (CP) of reinforced concrete is examined. A humectant is a hygroscopic material. It is applied onto the surface of the zinc anode to keep the concrete-anode interface moist and a good conductor. The thermodynamics of humectants are discussed. Laboratory results are presented on the effects of using LiBr and LiNO{sub 3} as humectants in galvanic (GCP) and impressed current (ICCP) systems, in high and low relative humidities, and on new and previously electrochemically aged CP systems. LiNO{sub 3} and LiBr promoted more effective CP performance. Both improved the performance of aged slabs, suggesting that application of humectants onto existing CP systems would be of benefit. Microscopy showed that humectant-treated slabs develop the same cement-reaction zone-zinc anode structures as untreated slabs. Microscopy of LiBr-treated slabs revealed that the highest concentration of bromide was in the reaction zone. In GCP tests, LiBr was more effective than LiNO{sub 3}. In accelerated ICCP tests, LiNO{sub 3} was more effective than LiBr. It was surmised that bromide could be oxidized in the high-voltage accelerated ICCP tests. At the lower impressed currents of most installed ICCP systems, LiBr may perform as well as or better than LiNO{sub 3}.

  7. Zinc-bromine battery development, Sandia Contract 48-8838

    SciTech Connect (OSTI)

    Richards, L.; Vanschalwijk, W.; Albert, G.; Tarjanyi, M.; Leo, A. ); Lott, S. )

    1990-05-01

    This report describes development activities on the zinc-bromine battery system conducted by Energy Research Corporation (ERC). The project was a cost-shared program supported by the US Department of Energy and managed through Sandia. The project began in September 1985 and ran through January 1990. The zinc-bromine battery has been identified as a promising alternative to conventional energy storage options for many applications. The low cost of the battery reactants and the potential for long life make the system an attractive candidate for bulk energy storage applications, such as utility load leveling. The battery stores energy by the electrolysis of an aqueous zinc bromide salt to zinc metal and dissolved bromine. Zinc is plated as a layer on the electrode surface while bromine is dissolved in the electrolyte and carried out of the stack. The bromine is then extracted from the electrolyte with an organic complexing agent in the positive electrolyte storage tank. On discharge the zinc and bromine are consumed, regenerating the zinc bromide salt. 5 refs., 44 figs.

  8. Synthesis of Zn/Co/Fe-layered double hydroxide nanowires with controllable morphology in a water-in-oil microemulsion

    SciTech Connect (OSTI)

    Wu Hongyu; Jiao Qingze; Zhao Yun; Huang Silu; Li Xuefei; Liu Hongbo; Zhou Mingji

    2010-02-15

    The Zn/Co/Fe-layered double hydroxide nanowires were synthesized via a reverse microemulsion method by using cetyltrimethyl ammonium bromide (CTAB) /n-hexane/n-hexanol/water as Soft-Template. ZnSO{sub 4}, CoSO{sub 4}, Fe{sub 2}(SO{sub 4}){sub 3} and urea were used as raw materials. The influence of reaction temperature, time, urea concentration and Cn (molar ratio of cetyltrimethyl ammonium bromide to water) on the structure and morphology of Zn/Co/Fe-layered double hydroxides was investigated. The samples were characterized using Transmission Electron Microscopy (TEM), Inductively Coupled Plasma (ICP), X-ray Diffraction (XRD) and Infrared Absorption Spectrum (IR). The results indicate that higher temperature is beneficial to the formation of layered double hydroxides, but particles apart from nanowires could be produced if temperature is up to 120 deg. C. By varying the temperature, reaction time, urea concentration and Cn, we got the optimum conditions of synthesizing uniform Zn/Co/Fe-layered double hydroxide nanowires: 100 deg. C, more than 12 h, Cn: 30-33, urea concentration: 0.3 M.

  9. Communication: Spectroscopic characterization of an alkyl substituted Criegee intermediate syn-CH{sub 3}CHOO through pure rotational transitions

    SciTech Connect (OSTI)

    Nakajima, Masakazu; Endo, Yasuki

    2014-01-07

    An alkyl-substituted Criegee intermediate syn-CH{sub 3}CHOO was detected in the gas phase through Fourier-transform microwave spectroscopy. Observed pure rotational transitions show a small splitting corresponding to the A/E components due to the threefold methyl internal rotation. The rotational constants and the barrier height of the hindered methyl rotation were determined to be A = 17?586.5295(15) MHz, B = 7133.4799(41) MHz, C = 5229.1704(40) MHz, and V{sub 3} = 837.1(17)cm{sup ?1}. High-level ab initio calculations which reproduce the experimentally determined values well indicate that the in-plane CH bond in the methyl moiety is trans to the CO bond, and other two protons are directed to the terminal oxygen atom for the most stable structure of syn-CH{sub 3}CHOO. The torsional barrier of the methyl top is fairly large in syn-CH{sub 3}CHOO, implying a significant interaction between the terminal oxygen and the protons of the methyl moiety, which may be responsible for the high production yields of the OH radical from energized alkyl-substituted Criegee intermediates.

  10. A roadmap to uranium ionic liquids: Anti-crystal engineering

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

    Yaprak, Damla; Spielberg, Eike T.; Bäcker, Tobias; Richter, Mark; Mallick, Bert; Klein, Axel; Mudring, Anja -Verena

    2014-04-15

    In the search for uranium-based ionic liquids, tris(N,N-dialkyldithiocarbamato)uranylates have been synthesized as salts of the 1-butyl-3-methylimidazolium (C4mim) cation. As dithiocarbamate ligands binding to the UO22+ unit, tetra-, penta-, hexa-, and heptamethylenedithiocarbamates, N,N-diethyldithiocarbamate, N-methyl-N-propyldithiocarbamate, N-ethyl-N-propyldithiocarbamate, and N-methyl-N-butyldithiocarbamate have been explored. X-ray single-crystal diffraction allowed unambiguous structural characterization of all compounds except N-methyl-N-butyldithiocarbamate, which is obtained as a glassy material only. In addition, powder X-ray diffraction as well as vibrational and UV/Vis spectroscopy, supported by computational methods, were used to characterize the products. Differential scanning calorimetry was employed to investigate the phase-transition behavior depending on the N,N-dialkyldithiocarbamato ligand with the aim tomore » establish structure–property relationships regarding the ionic liquid formation capability. Compounds with the least symmetric N,N-dialkyldithiocarbamato ligand and hence the least symmetric anions, tris(N-methyl-N-propyldithiocarbamato)uranylate, tris(N-ethyl-N-propyldithiocarbamato)uranylate, and tris(N-methyl-N-butyldithiocarbamato)uranylate, lead to the formation of (room-temperature) ionic liquids, which confirms that low-symmetry ions are indeed suitable to suppress crystallization. As a result, these materials combine low melting points, stable complex formation, and hydrophobicity and are therefore excellent candidates for nuclear fuel purification and recovery.« less

  11. Modeling the Auto-Ignition of Biodiesel Blends with a Multi-Step Model

    SciTech Connect (OSTI)

    Toulson, Dr. Elisa; Allen, Casey M; Miller, Dennis J; McFarlane, Joanna; Schock, Harold; Lee, Tonghun

    2011-01-01

    There is growing interest in using biodiesel in place of or in blends with petrodiesel in diesel engines; however, biodiesel oxidation chemistry is complicated to directly model and existing surrogate kinetic models are very large, making them computationally expensive. The present study describes a method for predicting the ignition behavior of blends of n-heptane and methyl butanoate, fuels whose blends have been used in the past as a surrogate for biodiesel. The autoignition is predicted using a multistep (8-step) model in order to reduce computational time and make this a viable tool for implementation into engine simulation codes. A detailed reaction mechanism for n-heptane-methyl butanoate blends was used as a basis for validating the multistep model results. The ignition delay trends predicted by the multistep model for the n-heptane-methyl butanoate blends matched well with that of the detailed CHEMKIN model for the majority of conditions tested.

  12. Recent Advances in Detailed Chemical Kinetic Models for Large Hydrocarbon and Biodiesel Transportation Fuels

    SciTech Connect (OSTI)

    Westbrook, C K; Pitz, W J; Curran, H J; Herbinet, O; Mehl, M

    2009-03-30

    n-Hexadecane and 2,2,4,4,6,8,8-heptamethylnonane represent the primary reference fuels for diesel that are used to determine cetane number, a measure of the ignition property of diesel fuel. With the development of chemical kinetics models for these two primary reference fuels for diesel, a new capability is now available to model diesel fuel ignition. Also, we have developed chemical kinetic models for a whole series of large n-alkanes and a large iso-alkane to represent these chemical classes in fuel surrogates for conventional and future fuels. Methyl decanoate and methyl stearate are large methyl esters that are closely related to biodiesel fuels, and kinetic models for these molecules have also been developed. These chemical kinetic models are used to predict the effect of the fuel molecule size and structure on ignition characteristics under conditions found in internal combustion engines.

  13. A review of chromatographic characterization techniques for biodiesel and biodiesel blends.

    SciTech Connect (OSTI)

    Pauls, R. E.

    2011-05-01

    This review surveys chromatographic technology that has been applied to the characterization of biodiesel and its blends. Typically, biodiesel consists of fatty acid methyl esters produced by transesterification of plant or animal derived triacylglycerols. Primary attention is given to the determination of trace impurities in biodiesel, such as methanol, glycerol, mono-, di-, and triacylglycerols, and sterol glucosides. The determination of the fatty acid methyl esters, trace impurities in biodiesel, and the determination of the biodiesel content of commercial blends of biodiesel in conventional diesel are also addressed.

  14. Cyclotron Road: Visolis

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

    Deepak Dugar, Co-founder, Visolis 2 MIT (MS, MBA, PhD, Chemical Engg.) IIT Delhi (B.Tech, M.Tech, Biochemcial Engg.) Master's thesis: Algal photo-bioreactor design PhD thesis: High octane biofuels (Prof. Greg Stephanopoulos) Gourav Enterprises 3 Visolis is a platform technology for cost competitive production of bio- products Fuel Additives &Structural Materials $100B+ Specialty Chemicals & Polymers $20B Isoprene $ 3B  Drop-in products: Methyl isopropyl ketone (MIPK), Methyl vinyl

  15. A laser and molecular beam mass spectrometer study of low-pressure dimethyl ether flames

    SciTech Connect (OSTI)

    Andrew McIlroy; Toby D. Hain; Hope A. Michelsen; Terrill A. Cool

    2000-12-15

    The oxidation of dimethyl ether (DME) is studied in low-pressure flames using new molecular beam mass spectrometer and laser diagnostics. Two 30.0-Torr, premixed DME/oxygen/argon flames are investigated with stoichiometries of 0.98 and 1.20. The height above burner profiles of nine stable species and two radicals are measured. These results are compared to the detailed chemical reaction mechanism of Curran and coworkers. Generally good agreement is found between the model and data. The largest discrepancies are found for the methyl radical profiles where the model predicts qualitatively different trends in the methyl concentration with stoichiometry than observed in the experiment.

  16. Microsoft Word - LBNL 53866_SPME-MTBE_Final_112103.doc

    Office of Scientific and Technical Information (OSTI)

    Determination of Methyl tert-Butyl Ether and tert-Butyl Alcohol in Water by Solid-Phase Microextraction/Head Space Analysis in Comparison to EPA Method 5030/8260B Keun-Chan Oh & William T. Stringfellow* Center for Environmental Biotechnology Lawrence Berkeley National Laboratory 1 Cyclotron Rd., MS70A-3317 Berkeley, CA 94720 September 9, 2003 *Corresponding author, phone: (510) 486-7093, fax: (510) 486-7152 email: wstringfellow@lbl.gov Oh & Stringfellow Page 2 of 28 Abstract Methyl

  17. Apparatus and method for production of methanethiol

    DOE Patents [OSTI]

    Agarwal, Pradeep K.; Linjewile, Temi M.; Hull, Ashley S.; Chen, Zumao

    2006-02-07

    A method for the production of methyl mercaptan is provided. The method comprises providing raw feed gases consisting of methane and hydrogen sulfide, introducing the raw feed gases into a non-thermal pulsed plasma corona reactor, and reacting the raw feed gases within the non-thermal pulsed plasma corona reactor with the reaction CH4+H2S.fwdarw.CH3SH+H2. An apparatus for the production of methyl mercaptan using a non-thermal pulsed plasma corona reactor is also provided.

  18. A Stable Fluorinated and Alkylated Lithium Malonatoborate Salt for Lithium Ion Battery Application

    SciTech Connect (OSTI)

    Dai, Sheng; Sun, Xiao-Guang

    2015-01-01

    A new fluorinated and alkylated lithium malonatoborate salt, lithium bis(2-methyl-2-fluoromalonato)borate (LiBMFMB), has been synthesized for lithium ion battery application. A 0.8 M LiBMFMB solution is obtained in a mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC) (1:2 by wt.). The new LiBMFMB based electrolyte exhibits good cycling stability and rate capability in LiNi0.5Mn1.5O4 and graphite based half-cells.

  19. M-transfer activity of MCM-41 materials in 1-hexene isomerization reactions

    SciTech Connect (OSTI)

    Dominguez, J.M.; Hernandez, F.; Terres, E.; Toledo, A.; Navarrete, J.

    1996-10-01

    The gasoline reformulation scheme includes the use of oxygenated additives MTBE (methyl-ter-butyl-ether), TAME (ter-amyl-methyl-ether), ETBE (ethyl-ter-butyl-ether) and DIPE (di-isopropyl-ether), which have the iso-olefins (i-C{sub 3}{sup =}, i-C{sub 4}{sup =}, i-C{sub 5}{sup =}) as precursors. In this respect, olefin production from FCC units must be enhanced to cover the demand. A series of new catalytic materials with lower hydrogen transfer activity could enhance the olefin yield from the FCC reactors.

  20. Global identification of genes regulated by estrogen signaling and demethylation in MCF-7 breast cancer cells

    SciTech Connect (OSTI)

    Putnik, Milica; Zhao, Chunyan; Gustafsson, Jan-Ake; Department of Biology and Biochemistry, Science and Engineering Research Center Bldg, University of Houston, Houston, TX 77204-5056 ; Dahlman-Wright, Karin

    2012-09-14

    Highlights: Black-Right-Pointing-Pointer Estrogen signaling and demethylation can both control gene expression in breast cancers. Black-Right-Pointing-Pointer Cross-talk between these mechanisms is investigated in human MCF-7 breast cancer cells. Black-Right-Pointing-Pointer 137 genes are influenced by both 17{beta}-estradiol and demethylating agent 5-aza-2 Prime -deoxycytidine. Black-Right-Pointing-Pointer A set of genes is identified as targets of both estrogen signaling and demethylation. Black-Right-Pointing-Pointer There is no direct molecular interplay of mediators of estrogen and epigenetic signaling. -- Abstract: Estrogen signaling and epigenetic modifications, in particular DNA methylation, are involved in regulation of gene expression in breast cancers. Here we investigated a potential regulatory cross-talk between these two pathways by identifying their common target genes and exploring underlying molecular mechanisms in human MCF-7 breast cancer cells. Gene expression profiling revealed that the expression of approximately 140 genes was influenced by both 17{beta}-estradiol (E2) and a demethylating agent 5-aza-2 Prime -deoxycytidine (DAC). Gene ontology (GO) analysis suggests that these genes are involved in intracellular signaling cascades, regulation of cell proliferation and apoptosis. Based on previously reported association with breast cancer, estrogen signaling and/or DNA methylation, CpG island prediction and GO analysis, we selected six genes (BTG3, FHL2, PMAIP1, BTG2, CDKN1A and TGFB2) for further analysis. Tamoxifen reverses the effect of E2 on the expression of all selected genes, suggesting that they are direct targets of estrogen receptor. Furthermore, DAC treatment reactivates the expression of all selected genes in a dose-dependent manner. Promoter CpG island methylation status analysis revealed that only the promoters of BTG3 and FHL2 genes are methylated, with DAC inducing demethylation, suggesting DNA methylation directs repression of these genes in MCF-7 cells. In a further analysis of the potential interplay between estrogen signaling and DNA methylation, E2 treatment showed no effect on the methylation status of these promoters. Additionally, we show that the ER{alpha} recruitment occurs at the FHL2 promoter in an E2- and DAC-independent fashion. In conclusion, we identified a set of genes regulated by both estrogen signaling and DNA methylation. However, our data does not support a direct molecular interplay of mediators of estrogen and epigenetic signaling at promoters of regulated genes.

  1. Weak-link capacitor

    DOE Patents [OSTI]

    Dirk, Shawn M.; Johnson, Ross S.; Wheeler, David R.; Bogart, Gregory R.

    2011-06-07

    A process for making a dielectric material where a precursor polymer selected from poly(phenylene vinylene) polyacetylene, poly(p-phenylene), poly(thienylene vinylene), poly(1,4-naphthylene vinylene), and poly(p-pyridine vinylene) is energized said by exposure by radiation or increase in temperature to a level sufficient to eliminate said leaving groups contained within the precursor polymer, thereby transforming the dielectric material into a conductive polymer. The leaving group in the precursor polymer can be a chloride, a bromide, an iodide, a fluoride, an ester, an xanthate, a nitrile, an amine, a nitro group, a carbonate, a dithiocarbamate, a sulfonium group, an oxonium group, an iodonium group, a pyridinium group, an ammonium group, a borate group, a borane group, a sulphinyl group, or a sulfonyl group.

  2. Weak-link capacitor

    DOE Patents [OSTI]

    Dirk, Shawn M.; Johnson, Ross S.; Wheeler, David R.; Bogart, Gregory R.

    2013-04-23

    A process for making a dielectric material where a precursor polymer selected from poly(phenylene vinylene)polyacetylene, poly(p-phenylene), poly(thienylene vinylene), poly(1,4-naphthylene vinylene), and poly(p-pyridine vinylene) is energized said by exposure by radiation or increase in temperature to a level sufficient to eliminate said leaving groups contained within the precursor polymer, thereby transforming the dielectric material into a conductive polymer. The leaving group in the precursor polymer can be a chloride, a bromide, an iodide, a fluoride, an ester, an xanthate, a nitrile, an amine, a nitro group, a carbonate, a dithiocarbamate, a sulfonium group, an oxonium group, an iodonium group, a pyridinium group, an ammonium group, a borate group, a borane group, a sulphinyl group, or a sulfonyl group.

  3. The effects of ionophores and metabolic inhibitors on methanogenesis and energy-related properties of Methanobacterium bryantii

    SciTech Connect (OSTI)

    Jarrell, K.F.; Sprott, G.D.

    1983-08-01

    The effects of numerous ionophores and inhibitors were tested on methane synthesis, intracellular ATP and potassium concentrations, and the proton motive force of the methanogenic archaebacterium Methanobacterium bryantii. M. bryantii had an internal pH near 6.8 (and hence little delta pH during growth) with an electrical potential of --127 mV in growth medium and --105 mV in a pH 6.5 buffer. The study has identified agents which, in M. bryantii, can effectively cause a decline of intracellular ATP (gramicidin, acetylene) and potassium concentrations (gramicidin, nigericin), inhibit methane synthesis (acetylene, gramicidin, nigericin, triphenylmethylphosphonium bromide), eliminate the electrical potential (high extracellular potassium ion concentrations), and dissipate artificially imposed, inside alkaline, pH gradients (monensin, nigericin, carbonyl cyanide m-chlorophenylhydrazone). Carbonyl cyanide m-chlorophenylhydrazone was generally ineffective in media or buffers reduced with cysteine-sulfide but could be effective in cysteine-free solutions reduced with hydrogen sulfide.

  4. Assessment of Energy Storage Alternatives in the Puget Sound Energy System

    SciTech Connect (OSTI)

    Balducci, Patrick J.; Jin, Chunlian; Wu, Di; Kintner-Meyer, Michael CW; Leslie, Patrick; Daitch, Charles

    2013-12-12

    As part of an ongoing study co-funded by the Bonneville Power Administration, under its Technology Innovation Grant Program, and the U.S. Department of Energy, the Pacific Northwest National Laboratory (PNNL) has developed an approach and modeling tool for assessing the net benefits of using energy storage located close to the customer in the distribution grid to manage demand. PNNL in collaboration with PSE and Primus Power has evaluated the net benefits of placing a zinc bromide battery system at two locations in the PSE system (Baker River / Rockport and Bainbridge Island). Energy storage can provide a number of benefits to the utility through the increased flexibility it provides to the grid system. Applications evaluated in the assessment include capacity value, balancing services, arbitrage, distribution deferral and outage mitigation. This report outlines the methodology developed for this study and Phase I results.

  5. Electrochemical cell

    DOE Patents [OSTI]

    Redey, Laszlo I.; Vissers, Donald R.; Prakash, Jai

    1996-01-01

    An electrochemical cell having a bimodal positive electrode, a negative electrode of an alkali metal, and a compatible electrolyte including an alkali metal salt molten at the cell operating temperature. The positive electrode has an electrochemically active layer of at least one transition metal chloride at least partially present as a charging product, and additives of bromide and/or iodide and sulfur in the positive electrode or the electrolyte. Electrode volumetric capacity is in excess of 400 Ah/cm.sup.3 ; the cell can be 90% recharged in three hours and can operate at temperatures below 160.degree. C. There is also disclosed a method of reducing the operating temperature and improving the overall volumetric capacity of an electrochemical cell and for producing a positive electrode having a BET area greater than 6.times.10.sup.4 cm.sup.2 /g of Ni.

  6. Electrochemical cell

    DOE Patents [OSTI]

    Redey, Laszlo I.; Vissers, Donald R.; Prakash, Jai

    1994-01-01

    An electrochemical cell having a bimodal positive electrode, a negative electrode of an alkali metal, and a compatible electrolyte including an alkali metal salt molten at the cell operating temperature. The positive electrode has an electrochemically active layer of at least one transition metal chloride at least partially present as a charging product, and additives of bromide and/or iodide and sulfur in the positive electrode or the electrolyte. Electrode volumetric capacity is in excess of 400 Ah/cm.sup.3 ; the cell can be 90% recharged in three hours and can operate at temperatures below 160.degree. C. There is also disclosed a method of reducing the operating temperature and improving the overall volumetric capacity of an electrochemical cell and for producing a positive electrode having a BET area greater than 6.times.10.sup.4 cm.sup.2 /g of Ni.

  7. SHAPE SELECTIVE NANO-CATALYSTS: TOWARD DIRECT METHANOL FUEL CELLS APPLICATIONS

    SciTech Connect (OSTI)

    Murph, S.

    2010-06-16

    A series of bimetallic core-shell-alloy type Au-Pt nanomaterials with various morphologies, aspect ratios and compositions, were produced in a heterogenous epitaxial fashion. Gold nanoparticles with well-controlled particle size and shape, e.g. spheres, rods and cubes, were used as 'seeds' for platinum growth in the presence of a mild reducing agent, ascorbic acid and a cationic surfactant cethyltrimethyl ammonium bromide (CTAB). The reactions take place in air and water, and are quick, economical and amenable for scaling up. The synthesized nanocatalysts were characterized by electron microscopy techniques and energy dispersive X-ray analysis. Nafion membranes were embedded with the Au-Pt nanomaterials and analyzed by atomic force microscopy (AFM) and scanning electron microscopy (SEM) for their potential in direct methanol fuel cells applications.

  8. PROCESSING OF URANIUM-METAL-CONTAINING FUEL ELEMENTS

    DOE Patents [OSTI]

    Moore, R.H.

    1962-10-01

    A process is given for recovering uranium from neutronbombarded uranium- aluminum alloys. The alloy is dissolved in an aluminum halide--alkali metal halide mixture in which the halide is a mixture of chloride and bromide, the aluminum halide is present in about stoichiometric quantity as to uranium and fission products and the alkali metal halide in a predominant quantity; the uranium- and electropositive fission-products-containing salt phase is separated from the electronegative-containing metal phase; more aluminum halide is added to the salt phase to obtain equimolarity as to the alkali metal halide; adding an excess of aluminum metal whereby uranium metal is formed and alloyed with the excess aluminum; and separating the uranium-aluminum alloy from the fission- productscontaining salt phase. (AEC)

  9. An In-situ X-ray Scattering Study During Uniaxial Stretching of Ionic Liquid/Ultra-high Molecular Weight Polyethylene Blends

    SciTech Connect (OSTI)

    X Li; Y Mao; H Ma; F Zuo; B Hsiao; B Chu

    2011-12-31

    An ionic liquid (IL) 1-docosanyl-3-methylimidazolium bromide was incorporated into ultra-high molecular weight polyethylene (UHMWPE) and formed IL/UHMWPE blends by solution mixing. The structure evolution of these blends during uniaxial stretching was followed by in-situ synchrotron wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) techniques. During deformation at room temperature, deformation-induced phase transformation from orthorhombic to monoclinic phase was observed in both IL/UHMWPE blends and neat UHMWPE. The elongation-to-break ratios of IL/UHMWPE blends were found to increase by 2-3 times compared with that of pure UHMWPE, while the tensile strength remained about the same. In contrast, during deformation at high temperature (120 C), no phase transformation was observed. However, the blend samples showed much better toughness, higher crystal orientation and higher tilting extent of lamellar structure at high strains.

  10. Electrochemical cell

    DOE Patents [OSTI]

    Redey, L.I.; Vissers, D.R.; Prakash, J.

    1994-02-01

    An electrochemical cell is described having a bimodal positive electrode, a negative electrode of an alkali metal, and a compatible electrolyte including an alkali metal salt molten at the cell operating temperature. The positive electrode has an electrochemically active layer of at least one transition metal chloride at least partially present as a charging product, and additives of bromide and/or iodide and sulfur in the positive electrode or the electrolyte. Electrode volumetric capacity is in excess of 400 Ah/cm[sup 3]; the cell can be 90% recharged in three hours and can operate at temperatures below 160 C. There is also disclosed a method of reducing the operating temperature and improving the overall volumetric capacity of an electrochemical cell and for producing a positive electrode having a BET area greater than 6[times]10[sup 4] cm[sup 2]/g of Ni. 8 figures.

  11. Test report : Princeton power systems prototype energy storage system.

    SciTech Connect (OSTI)

    Rose, David Martin; Schenkman, Benjamin L.; Borneo, Daniel R.

    2013-08-01

    The Department of Energy Office of Electricity (DOE/OE), Sandia National Laboratory (SNL) and the Base Camp Integration Lab (BCIL) partnered together to incorporate an energy storage system into a microgrid configured Forward Operating Base to reduce the fossil fuel consumption and to ultimately save lives. Energy storage vendors will be sending their systems to SNL Energy Storage Test Pad (ESTP) for functional testing and then to the BCIL for performance evaluation. The technologies that will be tested are electro-chemical energy storage systems comprised of lead acid, lithium-ion or zinc-bromide. Princeton Power Systems has developed an energy storage system that utilizes lithium ion phosphate batteries to save fuel on a military microgrid. This report contains the testing results and some limited analysis of performance of the Princeton Power Systems Prototype Energy Storage System.

  12. Test report : Milspray Scorpion energy storage device.

    SciTech Connect (OSTI)

    Rose, David Martin; Schenkman, Benjamin L.; Borneo, Daniel R.

    2013-08-01

    The Department of Energy Office of Electricity (DOE/OE), Sandia National Laboratory (SNL) and the Base Camp Integration Lab (BCIL) partnered together to incorporate an energy storage system into a microgrid configured Forward Operating Base to reduce the fossil fuel consumption and to ultimately save lives. Energy storage vendors have supplied their systems to SNL Energy Storage Test Pad (ESTP) for functional testing and a subset of these systems were selected for performance evaluation at the BCIL. The technologies tested were electro-chemical energy storage systems comprised of lead acid, lithium-ion or zinc-bromide. MILSPRAY Military Technologies has developed an energy storage system that utilizes lead acid batteries to save fuel on a military microgrid. This report contains the testing results and some limited assessment of the Milspray Scorpion Energy Storage Device.

  13. Velocity map imaging of HBr photodissociation in large rare gas clusters

    SciTech Connect (OSTI)

    Fedor, J.; Kocisek, J.; Poterya, V.; Votava, O.; Pysanenko, A.; Farnik, M.; Lipciuc, M. L.; Kitsopoulos, T. N.

    2011-04-21

    We have implemented the velocity map imaging technique to study clustering in the pulsed supersonic expansions of hydrogen bromide in helium, argon, and xenon. The expansions are characterized by direct imaging of the beam velocity distributions. We have investigated the cluster generation by means of UV photodissociation and photoionization of HBr molecules. Two distinct features appear in the hydrogen atom photofragment images in the clustering regime: (i) photofragments with near zero kinetic energies and (ii) ''hot'' photofragments originating from vibrationally excited HBr molecules. The origin of both features is attributed to the fragment caging by the cluster. We discuss the nature of the formed clusters based on the change of the photofragment images with the expansion parameters and on the photoionization mass spectra and conclude that single HBr molecule encompassed with rare gas ''snowball'' is consistent with the experimental observations.

  14. Electrochemical cell

    DOE Patents [OSTI]

    Redey, L.I.; Vissers, D.R.; Prakash, J.

    1996-07-16

    An electrochemical cell is described having a bimodal positive electrode, a negative electrode of an alkali metal, and a compatible electrolyte including an alkali metal salt molten at the cell operating temperature. The positive electrode has an electrochemically active layer of at least one transition metal chloride at least partially present as a charging product, and additives of bromide and/or iodide and sulfur in the positive electrode or the electrolyte. Electrode volumetric capacity is in excess of 400 Ah/cm{sup 3}; the cell can be 90% recharged in three hours and can operate at temperatures below 160 C. There is also disclosed a method of reducing the operating temperature and improving the overall volumetric capacity of an electrochemical cell and for producing a positive electrode having a BET area greater than 6{times}10{sup 4}cm{sup 2}/g of Ni. 6 figs.

  15. Mesoporous Silica Nanoparticles Loaded with Surfactant: Low Temperature Magic Angle Spinning 13C and 29Si NMR Enhanced by Dynamic Nuclear Polarization

    SciTech Connect (OSTI)

    Lafon, Olivier; Thankamony, Aany S. Lilly; Kokayashi, Takeshi; Carnevale, Diego; Vitzthum, Veronika; Slowing, Igor I.; Kandel, Kapil; Vezin, Herve; Amoureux, Jean-Paul; Bodenhausen, Geoffrey; Pruski, Marek

    2012-12-21

    We show that dynamic nuclear polarization (DNP) can be used to enhance NMR signals of 13C and 29Si nuclei located in mesoporous organic/inorganic hybrid materials, at several hundreds of nanometers from stable radicals (TOTAPOL) trapped in the surrounding frozen disordered water. The approach is demonstrated using mesoporous silica nanoparticles (MSN), functionalized with 3-(N-phenylureido)propyl (PUP) groups, filled with the surfactant cetyltrimethylammonium bromide (CTAB). The DNP-enhanced proton magnetization is transported into the mesopores via 1H1H spin diffusion and transferred to rare spins by cross-polarization, yielding signal enhancements ?on/off of around 8. When the CTAB molecules are extracted, so that the radicals can enter the mesopores, the enhancements increase to ?on/off ? 30 for both nuclei. A quantitative analysis of the signal enhancements in MSN with and without surfactant is based on a one-dimensional proton spin diffusion model. The effect of solvent deuteration is also investigated.

  16. Optimum hot water temperature for absorption solar cooling

    SciTech Connect (OSTI)

    Lecuona, A.; Ventas, R.; Venegas, M.; Salgado, R.; Zacarias, A.

    2009-10-15

    The hot water temperature that maximizes the overall instantaneous efficiency of a solar cooling facility is determined. A modified characteristic equation model is used and applied to single-effect lithium bromide-water absorption chillers. This model is based on the characteristic temperature difference and serves to empirically calculate the performance of real chillers. This paper provides an explicit equation for the optimum temperature of vapor generation, in terms of only the external temperatures of the chiller. The additional data required are the four performance parameters of the chiller and essentially a modified stagnation temperature from the detailed model of the thermal collector operation. This paper presents and discusses the results for small capacity machines for air conditioning of homes and small buildings. The discussion highlights the influence of the relevant parameters. (author)

  17. Commercial absorption chiller models for evaluation of control strategies

    SciTech Connect (OSTI)

    Koeppel, E.A.; Klein, S.A.; Mitchell, J.W.

    1995-08-01

    A steady-state computer simulation model of a direct fired double-effect water-lithium bromide absorption chiller in the parallel-flow configuration was developed from first principles. Unknown model parameters such as heat transfer coefficients were determined by matching the model`s calculated state points and coefficient of performance (COP) against nominal full-load operating data and COPs obtained from a manufacturer`s catalog. The model compares favorably with the manufacturer`s performance ratings for varying water circuit (chilled and cooling) temperatures at full load conditions and for chiller part-load performance. The model was used (1) to investigate the effect of varying the water circuit flow rates with the chiller load and (2) to optimize chiller part-load performance with respect to the distribution and flow of the weak solution.

  18. Dynamic performance testing of prototype 3 ton air-cooled carrier absorption chiller

    SciTech Connect (OSTI)

    Borst, R.R.; Wood, B.D.

    1985-05-01

    The performance of a prototype 3 ton cooling capacity air-cooled lithium bromide/water absorption chiller was tested using an absorption chiller test facility which was modified to expand its testing capabilities to include air-cooled chillers in addition to water-cooled chillers. Temperatures of the three externally supplied fluid loops: hot water, chilled water, and cooling air, were varied in order to determine the effects this would have on the two principal measures of chiller performance: cooling capacity and thermal coefficient of performance (COP). A number of interrelated factors were identified as contributing to less than expected performance. For comparison, experimental correlations of other investigators for this and other similar absorption chillers are presented. These have been plotted as both contour and three-dimensional performance maps in order to more clearly show the functional dependence of the chiller performance on the fluid loop temperatures.

  19. FINE GRAIN NUCLEAR EMULSION

    DOE Patents [OSTI]

    Oliver, A.J.

    1962-04-24

    A method of preparing nuclear track emulsions having mean grain sizes less than 0.1 microns is described. The method comprises adding silver nitrate to potassium bromide at a rate at which there is always a constant, critical excess of silver ions. For minimum size grains, the silver ion concentration is maintained at the critical level of about pAg 2.0 to 5.0 during prectpitation, pAg being defined as the negative logarithm of the silver ion concentration. It is preferred to eliminate the excess silver at the conclusion of the precipitation steps. The emulsion is processed by methods in all other respects generally similar to the methods of the prior art. (AEC)

  20. Neutron inelastic scattering investigation of the magnetic excitations in Cu{sub 2}Te{sub 2}O{sub 5}X{sub 2} (X=Br,Cl)

    SciTech Connect (OSTI)

    Crowe, S.J.; Majumdar, S.; Lees, M.R.; Paul, D. McK.; Bewley, R.I.; Levett, S.J.; Ritter, C.

    2005-06-01

    Neutron inelastic scattering investigations have been performed on the spin tetrahedral system Cu{sub 2}Te{sub 2}O{sub 5}X{sub 2} (X=Cl,Br). We report the observation of magnetic excitations with a dispersive component in both compounds, associated with the three-dimensional incommensurate magnetic order that develops below T{sub N}{sup Cl}=18.2 K and T{sub N}{sup Br}=11.4 K. The excitation in Cu{sub 2}Te{sub 2}O{sub 5}Cl{sub 2} softens as the temperature approaches T{sub N}{sup Cl}, leaving diffuse quasi-elastic scattering above the transition temperature. In the bromide, the excitations are present well above T{sub N}{sup Br}, which might be attributed to the presence of a degree of low dimensional correlations above T{sub N}{sup Br} in this compound.

  1. How temperature and pressure affect clear brines

    SciTech Connect (OSTI)

    Hubbard, J.T.

    1984-04-01

    The correct application of the expansivity and compressibility of brine fluids under the influence of temperature and pressure is needed to calculate the actual hydrostatic pressure in a well. Well operations can benefit by reducing unintentional overbalance, lessening fluid losses, and lowering recommended fluid densities, hence reducing fluid costs. Since the early 1970s, the effects of temperature and pressure on the density of clear brine fluids have been questioned. As early as 1973, studies were started to define density loss with increased temperature in zinc bromide brines. This article describes a continuing study, begun in 1978, which has characterized the expansivity and compressibility of single salt brine solutions, such as are used in workover and completion fluids.

  2. A smart control system for electric vehicle batteries

    SciTech Connect (OSTI)

    Arikara, M.P.; Dickinson, B.E.; Branum, B.

    1993-12-31

    A smart control system for electric vehicle (EV) batteries was designed and its performance was evaluated. The hardware for the system was based on the Motorola MC68HC11ENB micro controller. A zinc bromide (Zn/Br{sub 2}) battery was chosen since it is a good candidate as an EV battery and has a large number of user variable parameters that affect its performance. The flexibility of the system arises from the fact that the system can be programmed to do a wide variety of jobs. The use of real time interrupts and other features makes the system safe for use along with the battery systems. Test data indicates that real time control of the different parameters can increase the performance of the battery by 15%. In addition to optimizing the performance of the battery the control system incorporates essential safety features.

  3. Comparison of advanced battery technologies for electric vehicles

    SciTech Connect (OSTI)

    Dickinson, B.E.; Lalk, T.R.; Swan, D.H.

    1993-12-31

    Battery technologies of different chemistries, manufacture and geometry were evaluated as candidates for use in Electric Vehicles (EV). The candidate batteries that were evaluated include four single cell and seven multi-cell modules representing four technologies: Lead-Acid, Nickel-Cadmium, Nickel-Metal Hydride and Zinc-Bromide. A standard set of testing procedures for electric vehicle batteries, based on industry accepted testing procedures, and any tests which were specific to individual battery types were used in the evaluations. The batteries were evaluated by conducting performance tests, and by subjecting them to cyclical loading, using a computer controlled charge--discharge cycler, to simulate typical EV driving cycles. Criteria for comparison of batteries were: performance, projected vehicle range, cost, and applicability to various types of EVs. The four battery technologies have individual strengths and weaknesses and each is suited to fill a particular application. None of the batteries tested can fill every EV application.

  4. Electrochemical aging of humectant-treated thermal-sprayed zinc anodes for cathodic protection

    SciTech Connect (OSTI)

    Covino, B.S. Jr.; Holcomb, G.R.; Bullard, S.J.; Russell, J.H.; Cramer, S.D.; Bennett, J.E.; Laylor, H.M.

    1999-07-01

    Humectants, substances that promote the retention of moisture, were studied to determine their effectiveness in improving the performance and extending the service life of both new and previously-aged thermal-sprayed Zn anodes used in impressed current (ICCP) and galvanic cathodic protection (GCP) systems for steel-reinforced concrete structures. Potassium acetate, lithium nitrate, and lithium bromide were applied to a series of thermal-sprayed Zn-coated concrete slabs before starting the ICCP or GCP experiment. All of the humectants altered the behavior of the thermal-sprayed Zn anodes. LiNO{sub 3} was the most beneficial for ICCP anodes and LiBr was the most beneficial for GCP anodes. Circuit resistances for ICCP anodes and galvanic current density for GCP anodes are compared on the basis of electrochemical aging, humidity, and type of humectant.

  5. A simple model for a zinc/bromine flow cell and associated storage tanks

    SciTech Connect (OSTI)

    Simpson, G.D.; White, R.E. . Dept. of Chemical Engineering)

    1990-06-01

    A simple model for a parallel plate, zinc/bromine flow cell and associated storage tanks is presented and used to make time-dependent predictions for various quantities in the system. The model is based on a previously published algebraic model of the cell at steady-state and time-dependent, first-order differential equations for the storage tanks. The Butler--Volmer equation is used for the electrochemical reactions, and the homogeneous reaction between bromine and bromide is included. The model predictions indicate that the charging operation of a zinc/bromine battery can be significantly improved by using a storage tank with a larger residence time for the bromine side of the system.

  6. X-ray absorption studies of mixed salt polymer electrolytes: ZnBr{sub 2}/CaBr{sub 2}-PEO, ZnBr{sub 2}/LiBr-PEO, and ZnBr{sub 2}/RbBr-PEO complexes

    SciTech Connect (OSTI)

    McBreen, J.; Yang, X.Q.; Lee, H.S.; Okamoto, Y.

    1995-02-01

    Polyethylene oxide (PEO)-salt systems are an important new class of electrolytes that are being considered for many uses. X-ray absorption (XAS) studies of ZnBr{sub 2}-PEO complexes, at the Zn K edge, at temperatures between 25 and 120 C, indicate that additions of bromide salts of Li, Rb, or Ca result in the formation of ZnBr{sub 4}{sup {minus} 2} complexes with a Zn-Br bond length of 2.42 {angstrom}. XAS, at the Rb K edge, in mixed RbBr/ZnBr{sub 2}-PEO complexes with an excess of ZnBr{sub 2}, shows that the ZnBr{sub 2} causes the RbBr to dissolve in the polymer. The Rb{sup +} ions are weakly complexed with the PEO with an Rb-O bond distance of 2.93 {angstrom}.

  7. Sum frequency generation and catalytic reaction studies of the removal of the organic capping agents from Pt nanoparticles by UV-ozone treatment

    SciTech Connect (OSTI)

    Aliaga, Cesar; Park, Jeong Y.; Yamada, Yusuke; Lee, Hyun Sook; Tsung, Chia-Kuang; Yang, Peidong; Somorjai, Gabor A.

    2009-12-10

    We report the structure of the organic capping layers of platinum colloid nanoparticles and their removal by UV-ozone exposure. Sum frequency generation vibrational spectroscopy (SFGVS) studies identify the carbon-hydrogen stretching modes on poly(vinylpyrrolidone) (PVP) and tetradecyl tributylammonium bromide (TTAB)-capped platinum nanoparticles. We found that the UV-ozone treatment technique effectively removes the capping layer on the basis of several analytical measurements including SFGVS, X-ray photoelectron spectroscopy, and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The overall shape of the nanoparticles was preserved after the removal of capping layers, as confirmed by transmission electron microscopy (TEM). SFGVS of ethylene hydrogenation on the clean platinum nanoparticles demonstrates the existence of ethylidyne and di-{sigma}-bonded species, indicating the similarity between single-crystal and nanoparticle systems.

  8. Facet control of gold nanorods

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

    Zhang, Qingfeng; Han, Lili; Jing, Hao; Blom, Douglas A.; Lin, Ye; Xin, Huolin L.; Wang, Hui

    2016-01-21

    While great success has been achieved in fine-tuning the aspect ratios and thereby the plasmon resonances of cylindrical Au nanorods, facet control with atomic level precision on the highly curved nanorod surfaces has long been a significantly more challenging task. The intrinsic structural complexity and lack of precise facet control of the nanorod surfaces remain the major obstacles for the atomic-level elucidation of the structure–property relationships that underpin the intriguing catalytic performance of Au nanorods. Here we demonstrate that the facets of single-crystalline Au nanorods can be precisely tailored using cuprous ions and cetyltrimethylammonium bromide as a unique pair ofmore » surface capping competitors to guide the particle geometry evolution during nanorod overgrowth. By deliberately maneuvering the competition between cuprous ions and cetyltrimethylammonium bromide, we have been able to create, in a highly controllable and selective manner, an entire family of nanorod-derived anisotropic multifaceted geometries whose surfaces are enclosed by specific types of well-defined high-index and low-index facets. This facet-controlled nanorod overgrowth approach also allows us to fine-tune the particle aspect ratios while well-preserving all the characteristic facets and geometric features of the faceted Au nanorods. Furthermore, taking full advantage of the combined structural and plasmonic tunability, we have further studied the facet-dependent heterogeneous catalysis on well-faceted Au nanorods using surface-enhanced Raman spectroscopy as an ultrasensitive spectroscopic tool with unique time-resolving and molecular finger-printing capabilities.« less

  9. Using coiled tubing in HP/HT corrosive gas wells

    SciTech Connect (OSTI)

    1997-06-01

    High-yield-strength (100,000 psi) coiled tubing (CT) material has allowed for CT intervention in Mobile Bay Norphlet completions. These wells are approximately 22,000-ft-vertical-depth, high-pressure, hydrogen sulfide (H{sub 2}S) gas wells. Operations performed on the Norphlet wells include a scale cleanout to approximately 22,000 ft, a hydrochloric acid (HCl) job at 415 F, and buildup removal from a safety valve. The scale cleanout was performed first with a spiral wash tool. The well was killed with 10-lbm/gal sodium bromide (NaBr) brine; the same brine was used for cleanout fluid. Cost savings of 60% were realized. A HCl matrix acid job at 415 F was performed next, followed by a scale cleanout across the downhole safety valve. The safety valve was cleared of debris in 1 operational day. Estimated cost of the CT operation was 5 to 10% less than that of a rig workover. The 100,000-psi-yield Ct material used for the Mobile Bay operations does not comply with the (NACE) Standard MR-0175. But on the basis of extensive laboratory testing by the CT manufacturer, the decision was made that the material would pass a modified test performed with decreased H{sub 2}S levels. A maximum level of 400 ppm H{sub 2}S was determined as the safe working limit. Because the maximum H{sub 2}S content in the wells described later was 120 ppm, the risk of sulfide-stress cracking (SSC) was considered acceptably low. Elevated bottomhole temperatures (BHT`s) increase the corrosion rate of metals exposed to corrosives. Extensive laboratory testing of corrosion inhibitors allowed for design of a matrix-acidizing treatment to remove near-wellbore damage caused by lost zinc bromide (ZnBr) completion brine.

  10. Preparation of water soluble L-arginine capped CdSe/ZnS QDs and their interaction with synthetic DNA: Picosecond-resolved FRET study

    SciTech Connect (OSTI)

    Giri, Anupam; Goswami, Nirmal; Lemmens, Peter; Pal, Samir Kumar

    2012-08-15

    Graphical abstract: Frster resonance energy transfer (FRET) studies on the interaction of water soluble arginine-capped CdSe/ZnS QDs with ethidium bromide (EB) labeled synthetic dodecamer DNA. Highlights: ? We have solubilized CdSe/ZnS QD in water replacing their TOPO ligand by L-arginine. ? We have studied arginine@QDDNA interaction using FRET technique. ? Arginine@QDs act as energy donor and ethidium bromide-DNA acts as energy acceptor. ? We have applied a kinetic model to understand the kinetics of energy transfer. ? Circular dichroism studies revealed negligible perturbation in the DNA B-form in the arg@QD-DNA complex. -- Abstract: We have exchanged TOPO (trioctylphosphine oxide) ligand of CdSe/ZnS core/shell quantum dots (QDs) with an amino acid L-arginine (Arg) at the toluene/water interface and eventually rendered the QDs from toluene to aqueous phase. We have studied the interaction of the water soluble Arg-capped QDs (energy donor) with ethidium (EB) labeled synthetic dodecamer DNA (energy acceptor) using picoseconds resolved Frster resonance energy transfer (FRET) technique. Furthermore, we have applied a model developed by M. Tachiya to understand the kinetics of energy transfer and the distribution of acceptor (EB-DNA) molecules around the donor QDs. Circular dichroism (CD) studies revealed a negligible perturbation in the native B-form structure of the DNA upon interaction with Arg-capped QDs. The melting and the rehybridization pathways of the DNA attached to the QDs have been monitored by the CD which reveals hydrogen bonding is the associative mechanism for interaction between Arg-capped QDs and DNA.

  11. URANIUM SEPARATION PROCESS

    DOE Patents [OSTI]

    McVey, W.H.; Reas, W.H.

    1959-03-10

    The separation of uranium from an aqueous solution containing a water soluble uranyl salt is described. The process involves adding an alkali thiocyanate to the aqueous solution, contacting the resulting solution with methyl isobutyl ketons and separating the resulting aqueous and organic phase. The uranium is extracted in the organic phase as UO/sub 2/(SCN)/sub/.

  12. Impact of Renewable Fuels Standard/MTBE Provisions of S. 1766

    Reports and Publications (EIA)

    2002-01-01

    This service report addresses the Renewable Fuels Standard (RFS)/methyl tertiary butyl ether (MTBE) provisions of S. 1766. The 'S. 1766' Case reflects provisions of S. 1766 including a renewable fuels standard (RFS) reaching five billion gallons by 2012, a complete phase-out of MTBE within four years, and the option for states to waive the oxygen requirement for reformulated gasoline (RFG).

  13. Hydridomethyl iridium complex

    DOE Patents [OSTI]

    Bergman, Robert G.; Buchanan, J. Michael; Stryker, Jeffrey M.; Wax, Michael J.

    1989-01-01

    A process for functionalizing methane comprising: (a) reacting methane with a hydridoalkyl metal complex of the formula: CpIr[P(R.sub.1).sub.3 ]H(R.sub.2) wherein Cp represents a cyclopentadienyl or alkylcyclopentadienyl radical having from 1 to 5 carbon atoms; Ir represents an iridium atom; P represents a phosphorus atom; R.sub.1 represents an alkyl group; R.sub.2 represents an alkyl group having at least two carbon atoms; and H represents a hydrogen atom, in the presence of a liquid alkane R.sub.3 H having at least three carbon atoms to form a hydridomethyl complex of the formula: CpIr[P(R.sub.1).sub.3 ]HMe where Me represents a methyl radical. (b) reacting said hydridomethyl complex with an organic halogenating agent such as a tetrahalomethane or a haloform of the formulas: CX'X"X'"X"" or CHX'X"X'"; wherein X', X", X"', and X"" represent halogens selected from bromine, iodine and chlorine, to halomethyl complex of step (a) having the formula: CpIr[P(R.sub.1).sub.3 ]MeX: (c) reacting said halomethyl complex with a mercuric halide of the formula HgX.sub.2 to form a methyl mercuric halide of the formula HgMeX; and (d) reacting said methyl mercuric halide with a molecular halogen of the formula X.sub.2 to form methyl halide.

  14. Method of absorbing UF.sub.6 from gaseous mixtures in alkamine absorbents

    DOE Patents [OSTI]

    Lafferty, Robert H.; Smiley, Seymour H.; Radimer, Kenneth J.

    1976-04-06

    A method of recovering uranium hexafluoride from gaseous mixtures employing as an absorbent a liquid composition at least one of the components of which is chosen from the group consisting of ethanolamine, diethanolamine, and 3-methyl-3-amino-propane-diol-1,2.

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... E-mail: jiufulu@163.com ; Hong-Guang, Ge ; Juan, Shi Reaction of 2-(1-methyl-1,2-dihydroim... The final Rsup 1 0.0711 and wRsup 2 0.1903 for reflections withmore I > 2(I). ...

  16. Eliminating MTBE in Gasoline in 2006

    Reports and Publications (EIA)

    2006-01-01

    A review of the market implications resulting from the rapid change from methyl tertiary butyl ether (MTBE) to ethanol-blended reformulated gasoline (RFG) on the East Coast and in Texas. Strains in ethanol supply and distribution will increase the potential for price volatility in these regions this summer.

  17. Status and Impacts of State MTBE Bans

    Reports and Publications (EIA)

    2003-01-01

    This paper describes legislation passed in 16 states banning or restricting the use of methyl tertiary butyl ether (MTBE) in gasoline. Analysis of the status and impact of these state MTBE bans is provided concerning the supply and potential price changes of gasoline.

  18. U.S. Oxygenate Production

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

    By: Product Area May-15 Jun-15 Jul-15 Aug-15 Sep-15 Oct-15 View History Fuel Ethanol 29,666 29,684 30,256 29,621 28,543 30,139 1981-2015 Methyl Tertiary Butyl Ether (MTBE) 1,634...

  19. Biodiesel fuel from animal fat. Ancillary studies on transesterification of beef tallow

    SciTech Connect (OSTI)

    Ma, F.; Clements, L.D.; Hanna, M.A.

    1998-09-01

    Transesterification of beef tallow was investigated. The solubility of ethanol in beef tallow was much higher than that of methanol. At 100 C the solubility of methanol was 19% (w/w). The solubility of ethanol in beef tallow reached 100% (w/w) at about 68 C. For the distribution of methanol between beef tallow methyl esters (BTME) and glycerol, the percentage of total methanol in the glycerol phase was higher than that in the fatty acid methyl ester (FAME) phase in a simulated system at room temperature. At 65--80 C, however, the percentage of total methanol in FAME (60% (w/w)) was higher than that in glycerol (40% (w/w)) in a 90:10 (w/w) blend of FAME and glycerol. This coincided with the methanol distribution in the transesterified product. The process for making beef tallow methyl esters should recover methanol using vacuum distillation, separate the ester and glycerol phases, and then wash the beef tallow methyl esters with warm water. At neutral pH, the separation of ester and glycerol and water washing was easier because it reduced emulsion formation.

  20. Structure and Function of the Glycopeptide N-methyltransferase MtfA, a Tool for the Biosynthesis of Modified Glycopeptide Antibiotics

    SciTech Connect (OSTI)

    Shi, Rong; Lamb, Sherry S.; Zakeri, Bijan; Proteau, Ariane; Cui, Qizhi; Sulea, Traian; Matte, Allan; Wright, Gerard D.; Cygler, Miroslaw

    2009-06-01

    There is a considerable interest in the modification of existing antibiotics to generate new antimicrobials. Glycopeptide antibiotics (GPAs) are effective against serious Gram-positive bacterial pathogens including methicillin-resistant Staphylococcus aureus. However, resistance to these antibiotics is becoming a serious problem requiring new strategies. We show that the Amycolatopsis orientalis (S)-adenosyl-L-methionine-dependent methyltransferase MtfA, from the vancomycin-class GPA chloroeremomycin biosynthetic pathway, catalyzes in vivo and in vitro methyl transfer to generate methylated GPA derivatives of the teicoplanin class. The crystal structure of MtfA complexed with (S)-adenosyl-L-methionine, (S)-adenosylhomocysteine, or sinefungin inhibitor, coupled with mutagenesis, identified His228 as a likely general base required for methyl transfer to the N terminus of the glycopeptide. Computational docking and molecular dynamics simulations were used to model binding of demethyl-vancomycin aglycone to MtfA. These results demonstrate its utility as a tool for engineering methylated analogs of GPAs.

  1. Impact of Solvent on Photocatalytic Mechanisms: Reactions of Photodesorption Products with Ice Overlayers on the TiO2(110) Surface

    SciTech Connect (OSTI)

    Shen, Mingmin; Henderson, Michael A.

    2011-04-07

    The effects of water and methanol ice overlayers on the photodecomposition of acetone on rutile TiO2(110) were evaluated in ultrahigh vacuum (UHV) using photon stimulated desorption (PSD) and temperature programmed desorption (TPD). In the absence of ice overlayers, acetone photodecomposed on TiO2(110) at 95 K by ejection of a methyl radical into the gas phase and formation of acetate on the surface. With ice overlayers, the methyl radicals are trapped at the interface between TiO2(110) and the ice. When water ice was present, these trapped methyl radicals reacted either with each other to form ethane or with other molecules in the ice (e.g., water or displaced acetone) to form methane (CH4), ethane (CH3CH3) and other products (e.g., methanol), with all of these products trapped in the ice. The new products were free to revisit the surface or depart during desorption of the ice. When methanol ice was present, methane formation came about only from reaction of trapped methyl radicals with the methanol ice. Methane and ethane slowly leaked through methanol ice overlayers into vacuum at 95 K, but not through water ice overlayers. Different degrees of site competition between water and acetone, and between methanol and acetone led to different hydrogen abstraction pathways in the two ices. These results provide new insights into product formation routes and solution-phase radical formation mechanisms that are important in heterogeneous photocatalysis.

  2. Catalytic Routes for the Conversion of Biomass Derivatives to Hydrocarbons and/or Platform Chemicals

    SciTech Connect (OSTI)

    Silks, III, Louis A.

    2015-10-07

    Unprotected carbohydrates were reacted in amine-catalyzed cascade reactions with various methyl ketones to give a direct access to C-glycosides by an operationally simple protocol. As the reaction mechanism,an aldol condensation followed by an intramolecular conjugate addition is assumed.

  3. Synergistic effect of mixing dimethyl ether with methane, ethane, propane, and ethylene fuels on polycyclic aromatic hydrocarbon and soot formation

    SciTech Connect (OSTI)

    Yoon, S.S.; Anh, D.H.; Chung, S.H.

    2008-08-15

    Characteristics of polycyclic aromatic hydrocarbon (PAH) and soot formation in counterflow diffusion flames of methane, ethane, propane, and ethylene fuels mixed with dimethyl ether (DME) have been investigated. Planar laser-induced incandescence and fluorescence techniques were employed to measure relative soot volume fractions and PAH concentrations, respectively. Results showed that even though DME is known to be a clean fuel in terms of soot formation, DME mixture with ethylene fuel increases PAH and soot formation significantly as compared to the pure ethylene case, while the mixture of DME with methane, ethane, and propane decreases PAH and soot formation. Numerical calculations adopting a detailed kinetics showed that DME can be decomposed to produce a relatively large number of methyl radicals in the low-temperature region where PAH forms and grows; thus the mixture of DME with ethylene increases CH{sub 3} radicals significantly in the PAH formation region. Considering that the increase in the concentration of O radicals is minimal in the PAH formation region with DME mixture, the enhancement of PAH and soot formation in the mixture flames of DME and ethylene can be explained based on the role of methyl radicals in PAH and soot formation. Methyl radicals can increase the concentration of propargyls, which could enhance incipient benzene ring formation through the propargyl recombination reaction and subsequent PAH growth. Thus, the result substantiates the importance of methyl radicals in PAH and soot formation, especially in the PAH formation region of diffusion flames. (author)

  4. Metal resistance sequences and transgenic plants

    DOE Patents [OSTI]

    Meagher, Richard Brian; Summers, Anne O.; Rugh, Clayton L.

    1999-10-12

    The present invention provides nucleic acid sequences encoding a metal ion resistance protein, which are expressible in plant cells. The metal resistance protein provides for the enzymatic reduction of metal ions including but not limited to divalent Cu, divalent mercury, trivalent gold, divalent cadmium, lead ions and monovalent silver ions. Transgenic plants which express these coding sequences exhibit increased resistance to metal ions in the environment as compared with plants which have not been so genetically modified. Transgenic plants with improved resistance to organometals including alkylmercury compounds, among others, are provided by the further inclusion of plant-expressible organometal lyase coding sequences, as specifically exemplified by the plant-expressible merB coding sequence. Furthermore, these transgenic plants which have been genetically modified to express the metal resistance coding sequences of the present invention can participate in the bioremediation of metal contamination via the enzymatic reduction of metal ions. Transgenic plants resistant to organometals can further mediate remediation of organic metal compounds, for example, alkylmetal compounds including but not limited to methyl mercury, methyl lead compounds, methyl cadmium and methyl arsenic compounds, in the environment by causing the freeing of mercuric or other metal ions and the reduction of the ionic mercury or other metal ions to the less toxic elemental mercury or other metals.

  5. Motor Gasoline Outlook and State MTBE Bans

    Reports and Publications (EIA)

    2003-01-01

    The U.S. is beginning the summer 2003 driving season with lower gasoline inventories and higher prices than last year. Recovery from this tight gasoline market could be made more difficult by impending state bans on the blending of methyl tertiary butyl ether (MTBE) into gasoline that are scheduled to begin later this year.

  6. Continuous wasteless ecologically safe technology of propylenecarbonate production in presence of phthalocyanine catalysts

    DOE Patents [OSTI]

    Afanasiev, Vladimir Vasilievich; Zefirov, Nikolai Serafimovich; Zalepugin, Dmitry Yurievich; Polyakov, Victor Stanislavovich; Tilkunova,Nataliya Alexandrovna; Tomilova, Larisa Godvigovna

    2009-09-08

    A continuous method of producing propylenecarbonate includes carboxylation of propylene oxide with carbon dioxide in presence of phthalocyanine catalyst on an inert carrier, using as the phthalocyanine catalyst at least one catalyst selected from the group consisting of not-substituted, methyl, ethyl, butyl, and tret butyl-substituted phthalocyanines of metals, including those containing counterions, and using as the carrier a hydrophobic carrier.

  7. Subcritical water extraction of lipids from wet algal biomass

    DOE Patents [OSTI]

    Deng, Shuguang; Reddy, Harvind K.; Schaub, Tanner; Holguin, Francisco Omar

    2016-05-03

    Methods of lipid extraction from biomass, in particular wet algae, through conventionally heated subcritical water, and microwave-assisted subcritical water. In one embodiment, fatty acid methyl esters from solids in a polar phase are further extracted to increase biofuel production.

  8. Self-assembly and photophysical properties of lanthanide dinuclear triple-helical complexes

    SciTech Connect (OSTI)

    Piguet, C.; Bernardinelli, G.; Williams, A.F. ); Buenzli, J.C.G. ); Hopfgartner, G. )

    1993-09-08

    The dinucleating ligand bis[1-methyl-2-(6[prime]-[1[double prime]-(3,5-dimethoxybenzyl)benzimidazol-2[double prime]-yl]pyrid-2[prime]-yl)benzimidazol-5-yl]methane (L) reacts with lanthanide perchlorates to give dinuclear 2:3 complexes [Ln[sub 2](L)[sub 3

  9. DOE/SC0007014-Final

    SciTech Connect (OSTI)

    Miller, Susan M.

    2014-09-14

    Hg is a wide-spread contaminant in the environment and is toxic in all of its various forms. Organomercurials (RHg+) and mercuric ion (Hg2+) directly inactivate proteins by binding to their cysteine or selenocysteine residues. In our previous collaborative project involving the Summers, Miller and Lipton laboratories, we developed a high-throughput, mass spectrometry-based global proteomics approach using the 7 stable isotopes of Hg to identify proteins from phenylmercury-exposed E. coli cells that form stable PhHg-adducts. The two overall objectives of this subsequent collaborative project were (1) to expand our novel organomercury-proteomics capability for use with inorganic ionic (HgX2) exposure and (2) to use this new capability to identify Hg-protein adducts in methylating and non-methylating Desulfovibrio exposed to inorganic ionic HgX2 and test whether those identified uniquely in methylating bacteria are involved in the methylation pathway. The specific objectives and accomplishments of the Miller lab in this project included: Development of algorithms for analysis of the Hg-proteomic mass spectrometry data to identify and quantify Hg-adducted peptides and other trends in the data.

  10. 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

  11. Ultraviolet absorbing copolymers

    DOE Patents [OSTI]

    Gupta, Amitava; Yavrouian, Andre H.

    1982-01-01

    Photostable and weather stable absorping copolymers have been prepared from acrylic esters such as methyl methacrylate containing 0.1 to 5% of an 2-hydroxy-allyl benzophenone, preferably the 4,4' dimethoxy derivative thereof. The pendant benzophenone chromophores protect the acrylic backbone and when photoexcited do not degrade the ester side chain, nor abstract hydrogen from the backbone.

  12. Solvent Extraction of Chemical Attribution Signature Compounds from Painted Wall Board: Final Report

    SciTech Connect (OSTI)

    Wahl, Jon H.; Colburn, Heather A.

    2009-10-29

    This report summarizes work that developed a robust solvent extraction procedure for recovery of chemical attribution signature (CAS) compound dimethyl methyl phosphonate (DMMP) (as well as diethyl methyl phosphonate (DEMP), diethyl methyl phosphonothioate (DEMPT), and diisopropyl methyl phosphonate (DIMP)) from painted wall board (PWB), which was selected previously as the exposed media by the chemical attribution scientific working group (CASWG). An accelerated solvent extraction approach was examined to determine the most effective method of extraction from PWB. Three different solvent systems were examined, which varied in solvent strength and polarity (i.e., 1:1 dichloromethane : acetone,100% methanol, and 1% isopropanol in pentane) with a 1:1 methylene chloride : acetone mixture having the most robust and consistent extraction for four original target organophosphorus compounds. The optimum extraction solvent was determined based on the extraction efficiency of the target analytes from spiked painted wallboard as determined by gas chromatography x gas chromatography mass spectrometry (GCxGC-MS) analysis of the extract. An average extraction efficiency of approximately 60% was obtained for these four compounds. The extraction approach was further demonstrated by extracting and detecting the chemical impurities present in neat DMMP that was vapor-deposited onto painted wallboard tickets.

  13. Regulation of MDA-MB-231 cell proliferation by GSK-3? involves epigenetic modifications under high glucose conditions

    SciTech Connect (OSTI)

    Gupta, Chanchal; Kaur, Jasmine; Tikoo, Kulbhushan

    2014-05-15

    Hyperglycemia is a critical risk factor for development and progression of breast cancer. We have recently reported that high glucose induces phosphorylation of histone H3 at Ser 10 as well as de-phosphorylation of GSK-3? at Ser 9 in MDA-MB-231 cells. Here, we elucidate the mechanism underlying hyperglycemia-induced proliferation in MDA-MB-231 breast cancer cells. We provide evidence that hyperglycemia led to increased DNA methylation and DNMT1 expression in MDA-MB-231 cells. High glucose condition led to significant increase in the expression of PCNA, cyclin D1 and decrease in the expression of PTPN 12, p21 and PTEN. It also induced hypermethylation of DNA at the promoter region of PTPN 12, whereas hypomethylation at Vimentin and Snail. Silencing of GSK-3? by siRNA prevented histone H3 phosphorylation and reduced DNMT1 expression. We show that chromatin obtained after immunoprecipitation with phospho-histone H3 was hypermethylated under high glucose condition, which indicates a cross-talk between DNA methylation and histone H3 phosphorylation. ChIP-qPCR analysis revealed up-regulation of DNMT1 and metastatic genes viz. Vimentin, Snail and MMP-7 by phospho-histone H3, which were down-regulated upon GSK-3? silencing. To the best of our knowledge, this is the first report which shows that interplay between GSK-3? activation, histone H3 phosphorylation and DNA methylation directs proliferation of breast cancer cells. - Highlights: High glucose induces phosphorylation of histone H3 and dephosphorylation of GSK-3?. Moreover, hyperglycemia also leads to increased DNA methylation in MDA-MB-231 cells. Inhibition of GSK-3? prevented histone H3 phosphorylation and reduced DNMT1 levels. Interplay exists between GSK-3?, histone H3 phosphorylation and DNA methylation.

  14. Metabolic changes and DNA hypomethylation in cerebellum are associated with behavioral alterations in mice exposed to trichloroethylene postnatally

    SciTech Connect (OSTI)

    Blossom, Sarah J.; Cooney, Craig A.; Melnyk, Stepan B.; Rau, Jenny L.; Swearingen, Christopher J.; Wessinger, William D.

    2013-06-15

    Previous studies demonstrated that low-level postnatal and early life exposure to the environmental contaminant, trichloroethylene (TCE), in the drinking water of MRL +/+ mice altered glutathione redox homeostasis and increased biomarkers of oxidative stress indicating a more oxidized state. Plasma metabolites along the interrelated transmethylation pathway were also altered indicating impaired methylation capacity. Here we extend these findings to further characterize the impact of TCE exposure in mice exposed to water only or two doses of TCE in the drinking water (0, 2, and 28 mg/kg/day) postnatally from birth until 6 weeks of age on redox homeostasis and biomarkers of oxidative stress in the cerebellum. In addition, pathway intermediates involved in methyl metabolism and global DNA methylation patterns were examined in cerebellar tissue. Because the cerebellum is functionally important for coordinating motor activity, including exploratory and social approach behaviors, these parameters were evaluated in the present study. Mice exposed to 28 mg/kg/day TCE exhibited increased locomotor activity over time as compared with control mice. In the novel object exploration test, these mice were more likely to enter the zone with the novel object as compared to control mice. Similar results were obtained in a second test when an unfamiliar mouse was introduced into the testing arena. The results show for the first time that postnatal exposure to TCE causes key metabolic changes in the cerebellum that may contribute to global DNA methylation deficits and behavioral alterations in TCE-exposed mice. - Highlights: We exposed male mice to low-level trichloroethylene from postnatal days 1 through 42. This exposure altered redox potential and increased oxidative stress in cerebellum. This exposure altered metabolites important in cellular methylation in cerebellum. This exposure promoted DNA hypomethylation in cerebellum. This exposure enhanced locomotor activity and exploratory behavior.

  15. TECHNICAL REPORT

    SciTech Connect (OSTI)

    ADAMS, RICHARD D., PhD.

    2011-04-06

    Cadmium selenide nanoparticles and nanoclusters were prepared and added to polymer solar cells to improve their photon capture ability. These nanoparticles did exhibit some beneficial effects on the photon conversion efficiencies of selected polymer solar cells. Ternary bulk heterojunction systems based on composites of methyl viologen-doped, CdSe nanoparticles blended with poly (3-hexothiopene) (P3HT) and 6, 6-phenyl C{sub 61}-butyric acid methyl ester (PCBM) were also tested. It was found that the devices with methyl viologen-doped CdSe nanoparticles do produce more photocurrent in a region surrounding the absorption peak of the particles (560 to 660nm) when compared to pristine P3HT:PCBM devices. Gold nanorods were also prepared and tested in some solar cells. These nanorods did produce a very small enhancement in photon absorbance, but the observed increase the photon conversion efficiency was not sufficient to make the effort worthwhile. Our goals were (1) to prepare cadmium sulfide and cadmium selenide clusters and nanoparticles to be tested as photon absorbers to enhance the photon conversion efficiency of polymer solar polymer solar cells and (2) to prepare gold and silver nanorods to be added to polymer solar cells to enhance their photon capture capability. The cadmium sulfide and cadmium selenide nanoparticles and some new nanoclusters were prepared. The cadmium selenide nanoparticles were also tested in solar cells and did exhibit some positive effects when they were combined with certain co-absorbing polymers. Due to solubility problems that were not solved in the available time, the new nanoclusters were not tested in solar cells. Ternary bulk heterojunction systems based on composites of methyl viologen doped, CdSe nanoparticles blended with poly (3-hexothiopene) (P3HT) and 6, 6-phenyl C61-butyric acid methyl ester (PCBM) have been examined in detail. The methyl viologen was added to promote charge separation of the initially formed excitons. It was found that the devices with CdSe produce more photocurrent in a region surrounding the absorption peak of the particles (560 to 660nm) when compared to a pristine P3HT:PCBM device. Gold nanorods were prepared and tested in some solar cells. These did show a very small enhancement in photon absorbance. However, the increase in short circuit current was negligible, which suggests that this antenna effect produces no significant increase in photocurrent generation. Efforts to synthesize niobium-doped zinc oxide nanoparticles for use in polymer solar polymer solar cells were also made. The nanoparticles were prepared, but they were not tested in the cells before the termination of the funding of the project.

  16. Effects of chemo-mechanical polishing on CdZnTe X-ray and gamma-ray detectors

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

    Egarievwe, Stephen E.; Hossain, Anwar; Okwechime, Ifechukwude O.; Gul, Rubi; James, Ralph B.

    2015-06-23

    Here, mechanically polishing cadmium zinc telluride (CdZnTe) wafers for x-ray and gamma-ray detectors often is inadequate in removing surface defects caused by cutting them from the ingots. Fabrication-induced defects, such as surface roughness, dangling bonds, and nonstoichiometric surfaces, often are reduced through polishing and etching the surface. In our earlier studies of mechanical polishing with alumina powder, etching with hydrogen bromide in hydrogen peroxide solution, and chemomechanical polishing with bromine–methanol–ethylene glycol solution, we found that the chemomechanical polishing process produced the least surface leakage current. In this research, we focused on using two chemicals to chemomechanically polish CdZnTe wafers aftermore » mechanical polishing, viz. bromine–methanol–ethylene glycol (BME) solution, and hydrogen bromide (HBr) in a hydrogen peroxide and ethylene–glycol solution. We used x-ray photoelectron spectroscopy (XPS), current–voltage (I–V) measurements, and Am-241 spectral response measurements to characterize and compare the effects of each solution. The results show that the HBr-based solution produced lower leakage current than the BME solution. Results from using the same chemomechanical polishing solution on two samples confirmed that the surface treatment affects the measured bulk current (a combination of bulk and surface currents). XPS results indicate that the tellurium oxide to tellurium peak ratios for the mechanical polishing process were reduced significantly by chemomechanical polishing using the BME solution (78.9% for Te 3d5/2O2 and 76.7% for Te 3d3/2O2) compared with the HBr-based solution (27.6% for Te 3d5/2O2 and 35.8% for Te 3d3/2O2). Spectral response measurements showed that the 59.5-keV peak of Am-241 remained under the same channel number for all three CdZnTe samples. While the BME-based solution gave a better performance of 7.15% full-width at half-maximum (FWHM) compared with 7.59% FWHM for the HBr-based solution, the latter showed a smaller variation in performance of 0.39% FWHM over 7 days compared with 0.69% for the BME-based solution.« less

  17. Low Dose Radiation-Induced Genome and Epigenome Instability Symposium and Epigenetic Mechanisms, DNA Repair, and Chromatin Symposium at the EMS 2008 Annual Meeting - October 2008

    SciTech Connect (OSTI)

    Morgan, William F.; Kovalchuk, Olga; Dolinoy, Dana C.; Dubrova, Yuri E.; Coleman, Matthew A.; Schär, Primo; Pogribny, Igor; Hendzel, Michael

    2010-02-19

    The Low Dose Radiation Symposium thoughtfully addressed ionizing radiation non-mutational but transmissable alterations in surviving cells. Deregulation of epigenetic processes has been strongly implicated in carcinogenesis, and there is increasing realization that a significant fraction of non-targeted and adaptive mechanisms in response to ionizing radiation are likely to be epigenetic in nature. Much remains to be learned about how chromatin and epigenetic regulators affect responses to low doses of radiation, and how low dose radiation impacts other epigenetic processes. The Epigenetic Mechanisms Symposium focused on on epigenetic mechanisms and their interplay with DNA repair and chromatin changes. Addressing the fact that the most well understood mediators of epigenetic regulation are histone modifications and DNA methylation. Low levels of radiation can lead to changes in the methylation status of certain gene promoters and the expression of DNA methyltransferases, However, epigenetic regulation can also involve changes in higher order chromosome structure.

  18. Geochemical, Genetic, and Community Controls on Mercury

    SciTech Connect (OSTI)

    Wall, Judy D.

    2014-11-10

    The sulfate-reducing bacteria (SRB) are soil bacteria that share two common characteristics, strict anaerobiosis and the ability to respire sulfate. The metabolic activities of these bacteria play significant roles in the global sulfur cycle, anaerobic degradation of biomass, biological metal corrosion in the environment and, recently, degradation of toxic compounds. The accumulation of evidence suggests these bacteria are also key to the production of the neurotoxin methylmercury in environmental settings. We propose to use our experience with the development of genetics in sulfate-reducing bacteria of the genus Desulfovibrio to create mutations that will eliminate the methylation of mercury, thereby identifying the genes essential for this process. This information may allow the environmental monitoring of the mercury methylation potential to learn the location and quantity of the production this toxin. From these data, more accurate predictive models of mercury cycling can be generated.

  19. Luminescent lanthanide chelates and methods of use

    DOE Patents [OSTI]

    Selvin, Paul R.; Hearst, John

    1997-01-01

    The invention provides lanthanide chelates capable of intense luminescence. The celates comprise a lanthanide chelator covalently joined to a coumarin-like or quinolone-like sensitizer. Exemplary sensitzers include 2- or 4-quinolones, 2- or 4-coumarins, or derivatives thereof e.g. carbostyril 124 (7-amino-4-methyl-2-quinolone), coumarin 120 (7-amino-4-methyl-2-coumarin), coumarin 124 (7-amino-4-(trifluoromethyl)-2-coumarin), aminomethyltrimethylpsoralen, etc. The chelates form high affinity complexes with lanthanides, such as terbium or europium, through chelator groups, such as DTPA. The chelates may be coupled to a wide variety of compounds to create specific labels, probes, diagnostic and/or therapeutic reagents, etc. The chelates find particular use in resonance energy transfer between chelate-lanthanide complexes and another luminescent agent, often a fluorescent non-metal based resonance energy acceptor. The methods provide useful information about the structure, conformation, relative location and/or interactions of macromolecules.

  20. Final Report - Epigenetics of low dose radiation effects in an animal model

    SciTech Connect (OSTI)

    Kovalchuk, Olga

    2014-10-22

    This project sought mechanistic understanding of the epigenetic response of tissues as well as the consequences of those responses, when induced by low dose irradiation in a well-established model system (mouse). Based on solid and extensive preliminary data we investigated the molecular epigenetic mechanisms of in vivo radiation responses, particularly effects of low, occupationally relevant radiation exposures on the genome stability and adaptive response in mammalian tissues and organisms. We accumulated evidence that low dose irradiation altered epigenetic profiles and impacted radiation target organs of the exposed animals. The main long-term goal was to dissect the epigenetic basis of induction of the low dose radiation-induced genome instability and adaptive response and the specific fundamental roles of epigenetic changes (i.e. DNA methylation, histone modifications and miRNAs) in their generation. We hypothesized that changes in global and regional DNA methylation, global histone modifications and regulatory microRNAs played pivotal roles in the generation and maintenance low-dose radiation-induced genome instability and adaptive response. We predicted that epigenetic changes influenced the levels of genetic rearrangements (transposone reactivation). We hypothesized that epigenetic responses from low dose irradiation were dependent on exposure regimes, and would be greatest when organisms are exposed in a protracted/fractionated manner: fractionated exposures > acute exposures. We anticipated that the epigenetic responses were correlated with the gene expression levels. Our immediate objectives were: To investigate the exact nature of the global and locus-specific DNA methylation changes in the LDR exposed cells and tissues and dissect their roles in adaptive response To investigate the roles of histone modifications in the low dose radiation effects and adaptive response To dissect the roles of regulatory microRNAs and their targets in low dose radiation effects and adaptive response To correlate the levels of epigenetic changes with genetic rearrangement levels and gene expression patterns. In sum, we determined the precise global and locus-specific DNA methylation patterns in the LDR-exposed cells and tissues of mice, and to correlated DNA methylation changes with the gene expression patterns and manifestations of genome instability. We also determined the alterations of global histone modification pattern in the LDR exposed tissues. Additionally, we established the nature of microRNAome changes in the LDR exposed tissue. In this study we for the first time found that LDR exposure caused profound tissue-specific epigenetic changes in the exposed tissues. We established that LDR exposure affect methylation of repetitive elements in the murine genome, causes changes in histone methylation, acetylation and phosphorylation. Importantly, we found that LDR causes profound and persistent effects on small RNA profiles and gene expression, and that miRNAs are excellent biomarkers of LDR exposure. Furthermore, we extended our analysis and studied LDR effects in rat tissues and human tissues and cell lines. There we also analyzed LDR-induced gene expression, DNA methylation and miRNA changes. Our datasets laid foundation for several new research projects aimed to understand molecular underpinnings of low dose radiation responses, and biological repercussions of low dose radiation effects and radiation carcinogenesis.

  1. Elastic properties of protein functionalized nanoporous polymer films

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

    Charles T. Black; Wang, Haoyu; Akcora, Pinar

    2015-12-16

    Retaining the conformational structure and bioactivity of immobilized proteins is important for biosensor designs and drug delivery systems. Confined environments often lead to changes in conformation and functions of proteins. In this study, lysozyme is chemically tethered into nanopores of polystyrene thin films, and submicron pores in poly(methyl methacrylate) films are functionalized with streptavidin. Nanoindentation experiments show that stiffness of streptavidin increases with decreasing submicron pore sizes. Lysozymes in polystyrene nanopores are found to behave stiffer than the submicron pore sizes and still retain their specific bioactivity relative to the proteins on flat surfaces. Lastly, our results show that proteinmore » functionalized ordered nanoporous polystyrene/poly(methyl methacrylate) films present heterogeneous elasticity and can be used to study interactions between free proteins and designed surfaces.« less

  2. Catalytic Ionic Hydrogenation of Ketones by {[Cp*Ru(CO)2]2(? H)}+

    SciTech Connect (OSTI)

    Fagan, Paul J.; Voges, Mark H.; Bullock, R. Morris

    2010-02-22

    {[Cp*Ru(CO)2]2(? H)}+OTf functions as a homogeneous catalyst precursor for hydrogenation of ketones to alcohols, with hydrogenations at 1 mol % catalyst loading at 90 C under H2 (820 psi) proceeding to completion and providing >90% yields. Hydrogenation of methyl levulinate generates ?-valerolactone, presumably by ring-closing of the initially formed alcohol with the methyl ester. Experiments in neat Et2C=O show that the catalyst loading can be <0.1 mole %, and that at least 1200 turnovers of the catalyst can be obtained. These reactions are proposed to proceed by an ionic hydrogenation pathway, with the highly acidic dihydrogen complex [Cp*Ru(CO)2(?2-H2)]+OTf- being formed under the reaction conditions from reaction of H2 with {[Cp*Ru(CO)2]2(? H)}+OTf .

  3. Acute aquatic toxicity of biodiesel fuels

    SciTech Connect (OSTI)

    Wright, B.; Haws, R.; Little, D.; Reese, D.; Peterson, C.; Moeller, G.

    1995-12-31

    This study develops data on the acute aquatic toxicity of selected biodiesel fuels which may become subject to environmental effects test regulations under the US Toxic Substances Control Act (TSCA). The test substances are Rape Methyl Ester (RME), Rape Ethyl Ester (REE), Methyl Soyate (MS), a biodiesel mixture of 20% REE and 80% Diesel, a biodiesel mixture of 50% REE and diesel, and a reference substance of Phillips D-2 Reference Diesel. The test procedure follows the Daphnid Acute Toxicity Test outlined in 40 CFR {section} 797.1300 of the TSCA regulations. Daphnia Magna are exposed to the test substance in a flow-through system consisting of a mixing chamber, a proportional diluter, and duplicate test chambers. Novel system modifications are described that accommodate the testing of oil-based test substances with Daphnia. The acute aquatic toxicity is estimated by an EC50, an effective concentration producing immobility in 50% of the test specimen.

  4. Mercury residues in south Florida apple snails (Pomacea paludosa)

    SciTech Connect (OSTI)

    Eisemann, J.D.; Beyer, W.N.; Morton, A.; Bennetts, R.E.

    1997-05-01

    Mercury concentrations in the sediments of south Florida wetlands have increased three fold in the last century. Because south Florida is home to many endemic and endangered species, it is important to understand the potential impacts of mercury in this ecosystem`s food web. Recent research by Malley et al. has shown mollusks to be sensitive indicators of methyl mercury which can reflect small differences in background methyl mercury concentrations. In this study, we attempted to determine if the apple snail (Pomacea paludosa) or its eggs are good indicators of bioavailable mercury. Then, using the apple snail as an indicator, we attempted to determine geographic differences in the concentrations of mercury in south Florida. 12 refs., 1 fig., 1 tab.

  5. Light-emitting block copolymers composition, process and use

    DOE Patents [OSTI]

    Ferraris, John P.; Gutierrez, Jose J.

    2006-11-14

    Generally, and in one form, the present invention is a composition of light-emitting block copolymer. In another form, the present invention is a process producing a light-emitting block copolymers that intends polymerizing a first di(halo-methyl) aromatic monomer compound in the presence of an anionic initiator and a base to form a polymer and contacting a second di(halo-methyl) aromatic monomer compound with the polymer to form a homopolymer or block copolymer wherein the block copolymer is a diblock, triblock, or star polymer. In yet another form, the present invention is an electroluminescent device comprising a light-emitting block copolymer, wherein the electroluminescent device is to be used in the manufacturing of optical and electrical devices.

  6. CATALYSTS FOR HIGH CETANE ETHERS AS DIESEL FUELS

    SciTech Connect (OSTI)

    Kamil Klier; Richard G. Herman; James G.C. Shen; Qisheng Ma

    2000-08-31

    A novel 1,2-ethanediol, bis(hydrogen sulfate), disodium salt precursor-based solid acid catalyst with a zirconia substrate was synthesized and demonstrated to have significantly enhanced activity and high selectivity in producing methyl isobutyl ether (MIBE) or isobutene from methanol-isobutanol mixtures. The precursor salt was synthesized and provided by Dr. T. H. Kalantar of the M.E. Pruitt Research Center, Dow Chemical Co., Midland, MI 48674. Molecular modeling of the catalyst synthesis steps and of the alcohol coupling reaction is being carried out. A representation of the methyl transfer from the surface activated methanol molecule (left) to the activated oxygen of the isobutanol molecule (right) to form an ether linkage to yield MIBE is shown.

  7. Epigenomic Adaptation to Low Dose Radiation

    SciTech Connect (OSTI)

    Gould, Michael N.

    2015-06-30

    The overall hypothesis of this grant application is that the adaptive responses elicited by low dose ionizing radiation (LDIR) result in part from heritable DNA methylation changes in the epigenome. In the final budget period at the University of Wisconsin-Madison, we will specifically address this hypothesis by determining if the epigenetically labile, differentially methylated regions (DMRs) that regulate parental-specific expression of imprinted genes are deregulated in agouti mice by low dose radiation exposure during gestation. This information is particularly important to ascertain given the 1) increased human exposure to medical sources of radiation; 2) increased number of people predicted to live and work in space; and 3) enhanced citizen concern about radiation exposure from nuclear power plant accidents and terrorist ‘dirty bombs.’

  8. Consumers' Gas lays coiled steel tubing in Lake Erie

    SciTech Connect (OSTI)

    Not Available

    1980-10-01

    Forty-four miles of polypropylene-coated, coiled steel tubing have been laid underwater by the Consumers' Gas Co. of Toronto. Laid in 33,000-ft sections from a giant reel, the tubing is used for the remote control of subsea hydraulically operated line valves and the distribution of methyl alcohol to subsea gas wells. The installation is the first of long, continuous tubing underwater using this technology in Canada. The line was installed in conjunction with a newly completed gas well gathering system and processing plant that is expected to yield more than 35 billion cu ft of fuel over the next 15 yr. The new system under W.-Central Lake Erie provides consumers with a cost-effective method for remotely controlling underwater hydraulic valves and distributing methyl alcohol to eliminate hydrate build-up in the gas gathering lines.

  9. Synthesis and single crystal x-ray diffraction study of a Schiff base derived from 4-acylpyrazolone and 2-aminophenol

    SciTech Connect (OSTI)

    Sharma, Naresh; Kant, Rajni Gupta, Vivek K.; Jadeja, R. N.

    2014-04-24

    The title compound, (Z)-1-(3-chlorophenyl)-4[1((2hydroxyphenyl)amino)propylidene] -3-methyl-1H-pyrazol-5(4H)-one was synthesized by refluxing compound 1-(m-chlorophenyl)-3-methyl-4-propionyl-5-pyrazolone, with 2-aminophenol in ethanol. The compound crystallizes in the orthorhombic crystal system with space group Pca2{sub 1} having unit cell parameters: a = 26.2993(8), b = 7.0724(2) and c = 18.7170(5)Å. The structure contains two crystallographically independent molecules, A, and, B, in the asymmetric unit cell. The crystal structure was solved by direct method using single crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R- value of 0.049 for 5207 observed reflections.

  10. Elastic properties of protein functionalized nanoporous polymer films

    SciTech Connect (OSTI)

    Charles T. Black; Wang, Haoyu; Akcora, Pinar

    2015-12-16

    Retaining the conformational structure and bioactivity of immobilized proteins is important for biosensor designs and drug delivery systems. Confined environments often lead to changes in conformation and functions of proteins. In this study, lysozyme is chemically tethered into nanopores of polystyrene thin films, and submicron pores in poly(methyl methacrylate) films are functionalized with streptavidin. Nanoindentation experiments show that stiffness of streptavidin increases with decreasing submicron pore sizes. Lysozymes in polystyrene nanopores are found to behave stiffer than the submicron pore sizes and still retain their specific bioactivity relative to the proteins on flat surfaces. Lastly, our results show that protein functionalized ordered nanoporous polystyrene/poly(methyl methacrylate) films present heterogeneous elasticity and can be used to study interactions between free proteins and designed surfaces.

  11. Process for the synthesis of unsaturated alcohols

    DOE Patents [OSTI]

    Maughon, Bob R.; Burdett, Kenneth A.; Lysenko, Zenon

    2007-02-13

    A process of preparing an unsaturated alcohol (olefin alcohol), such as, a homo-allylic mono-alcohol or homo-allylic polyol, involving protecting a hydroxy-substituted unsaturated fatty acid or fatty acid ester, such as methyl ricinoleate, derived from a seed oil, to form a hydroxy-protected unsaturated fatty acid or fatty acid ester; homo-metathesizing or cross-metathesizing the hydroxy-protected unsaturated fatty acid or fatty acid ester to produce a product mixture containing a hydroxy-protected unsaturated metathesis product; and deprotecting the hydroxy-protected unsaturated metathesis product under conditions sufficient to prepare the unsaturated alcohol. Preferably, methyl ricinoleate is converted by cross-metathesis or homo-metathesis into the homo-allylic mono-alcohol 1-decene-4-ol or the homo-allylic polyol 9-octadecene-7,12-diol, respectively.

  12. An assessment of alternatives and technologies for replacing ozone- depleting substances at DOE facilities

    SciTech Connect (OSTI)

    Purcell, C.W.; Miller, K.B.; Friedman, J.R.; Rapoport, R.D.; Conover, D.R.; Hendrickson, P.L.; Koss, T.C.

    1992-10-01

    Title VI of the Clean Air Act, as amended, mandates a production phase-out for ozone-depleting substances (ODSs). These requirements will have a significant impact on US Department of Energy (DOE) facilities. Currently, DOE uses ODSs in three major activities: fire suppression (halon), refrigeration and cooling (chlorofluorocarbons [CFCs]), and cleaning that requires solvents (CFCs, methyl chloroform, and carbon tetrachloride). This report provides basic information on methods and strategies to phase out use of ODSs at DOE facilities.

  13. Total Crude Oil and Petroleum Products Exports

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

    Exports Product: Total Crude Oil and Petroleum Products Crude Oil Natural Gas Plant Liquids and Liquefied Refinery Gases Pentanes Plus Liquefied Petroleum Gases Ethane/Ethylene Propane/Propylene Normal Butane/Butylene Isobutane/Isobutylene Other Liquids Hydrogen/Oxygenates/Renewables/Other Hydrocarbons Oxygenates (excl. Fuel Ethanol) Methyl Tertiary Butyl Ether (MTBE) Other Oxygenates Renewable Fuels (incl. Fuel Ethanol) Fuel Ethanol Biomass-Based Diesel Unfinished Oils Naphthas and Lighter

  14. Total Crude Oil and Petroleum Products Imports by Area of Entry

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

    by Area of Entry Product: Total Crude Oil and Petroleum Products Crude Oil Natural Gas Plant Liquids and Liquefied Refinery Gases Pentanes Plus Liquefied Petroleum Gases Ethane Ethylene Propane Propylene Normal Butane Butylene Isobutane Isobutylene Other Liquids Hydrogen/Oxygenates/Renewables/Other Hydrocarbons Oxygenates (excl. Fuel Ethanol) Methyl Tertiary Butyl Ether (MTBE) Other Oxygenates Renewable Fuels (incl. Fuel Ethanol) Fuel Ethanol Biomass-Based Diesel Fuel Other Renewable Diesel Fuel

  15. Low toxicity method of inhibiting sickling of sickle erythrocytes

    DOE Patents [OSTI]

    Packer, Lester; Bymun, Edwin N.

    1977-01-01

    A low toxicity method of inhibiting sickling of sickle erythrocytes which comprises intermixing the erythrocytes with an effective anti-sickling amount of a water-soluble imidoester of the formula RC(=NH)OR' wherein R is an alkyl group of 1 - 8 carbon atoms, particularly 1 - 4 carbon atoms, and R' is an alkyl group of 1 - 4 carbon atoms, specifically methyl or ethyl acetimidate.

  16. Lanthanide coordination polymers: Synthesis, diverse structure and

    Office of Scientific and Technical Information (OSTI)

    luminescence properties (Journal Article) | SciTech Connect Lanthanide coordination polymers: Synthesis, diverse structure and luminescence properties Citation Details In-Document Search Title: Lanthanide coordination polymers: Synthesis, diverse structure and luminescence properties The new semirigid exo-bidentate ligand incorporating furfurysalicylamide terminal groups, namely, 1,4-bis([(2'-furfurylaminoformyl)phenoxyl]methyl)-2,5-bismethylbenzene (L) was synthesized and used as building

  17. Total number of slots consumed in long_excl.q (exclusive nodes) will be

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

    Product: Total Crude Oil and Petroleum Products Crude Oil Natural Gas Plant Liquids and Liquefied Refinery Gases Pentanes Plus Liquefied Petroleum Gases Ethane/Ethylene Propane/Propylene Normal Butane/Butylene Isobutane/Isobutylene Other Liquids Hydrogen/Oxygenates/Renewables/Other Hydrocarbons Oxygenates (excl. Fuel Ethanol) Methyl Tertiary Butyl Ether (MTBE) Other Oxygenates Renewable Fuels (incl. Fuel Ethanol) Fuel Ethanol Biomass-Based Diesel Unfinished Oils Naphthas and Lighter Kerosene and

  18. chemicals | netl.doe.gov

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

    chemicals Overview Key end products from coal gasification include hydrogen (and synthetic natural gas as a closely related product), electric power, fuels (mainly diesel fuel and gasoline), and fertilizer (which hinges on the large quantities of ammonia produced from gasification). In the context of liquid fuels, methanol can be added as an end product; in some locations (China in particular) methanol is a heavily-used fuel blending stock and feedstock for methyl tert-butyl ether (MTBE)

  19. Method for producing hydrophobic aerogels

    DOE Patents [OSTI]

    Hrubesh, Lawrence W. (Pleasanton, CA); Poco, John F. (Livermore, CA); Coronado, Paul R. (Livermore, CA)

    1999-01-01

    A method for treating a dried monolithic aerogel containing non-dispersed particles, with an organometallic surface modifying agent to produce hydrophobic aerogels. The dried, porous hydrophobic aerogels contain a protective layer of alkyl groups, such as methyl groups, on the modified surfaces of the pores of the aerogel. The alkyl groups at the aerogel surface typically contain at least one carbon-metal bond per group.

  20. Separation of the isotopes of boron by chemical exchange reactions

    DOE Patents [OSTI]

    McCandless, F.P.; Herbst, R.S.

    1995-05-30

    The isotopes of boron, {sup 10}B and {sup 11}B, are separated by means of a gas-liquid chemical exchange reaction involving the isotopic equilibrium between gaseous BF{sub 3} and a liquid BF{sub 3} donor molecular addition complex formed between BF{sub 3} gas and a donor chosen from the group consisting of: nitromethane, acetone, methyl isobutyl ketone, or diisobutyl ketone. 1 Fig.